From 78c8515a95478042e4d66dbf7247637c9d86ba06 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Wed, 24 Aug 2016 20:50:43 +0900 Subject: [PATCH 01/81] Print P+ and P- seperately in PREFIX.sps when SPS = 1. In addition, the code now prints phonon frequencies in the PREFIX.sps file. --- anphon/phonon_dos.cpp | 8 ++++---- anphon/phonon_dos.h | 4 ++-- anphon/write_phonons.cpp | 11 ++++++++--- tools/qe2alm.cpp | 6 +++--- 4 files changed, 17 insertions(+), 12 deletions(-) diff --git a/anphon/phonon_dos.cpp b/anphon/phonon_dos.cpp index 15537dd8..d83c84d1 100644 --- a/anphon/phonon_dos.cpp +++ b/anphon/phonon_dos.cpp @@ -91,7 +91,7 @@ void Dos::setup() } if (scattering_phase_space == 1) { - memory->allocate(sps3_mode, kpoint->nk_reduced, dynamical->neval); + memory->allocate(sps3_mode, kpoint->nk_reduced, dynamical->neval, 2); } else if (scattering_phase_space == 2) { double Tmin = system->Tmin; double Tmax = system->Tmax; @@ -408,7 +408,7 @@ void Dos::calc_two_phonon_dos(const unsigned int n, void Dos::calc_total_scattering_phase_space(double **omega, const int smearing_method, std::vector > kpinfo, - double **ret_mode, + double ***ret_mode, double &ret) { int i, j; @@ -510,8 +510,8 @@ void Dos::calc_total_scattering_phase_space(double **omega, sps_sum1 += multi * sps_tmp1; sps_sum2 += multi * sps_tmp2; - ret_mode[ik][is] = (sps_tmp1 + 2.0 * sps_tmp2) - / (3.0 * static_cast(std::pow(ns, 3.0))); + ret_mode[ik][is][0] = sps_tmp2; + ret_mode[ik][is][1] = sps_tmp1; } } diff --git a/anphon/phonon_dos.h b/anphon/phonon_dos.h index 78a59f0a..d55744f6 100644 --- a/anphon/phonon_dos.h +++ b/anphon/phonon_dos.h @@ -36,7 +36,7 @@ namespace PHON_NS double *dos_phonon; double **pdos_phonon; double ***dos2_phonon; - double total_sps3, **sps3_mode; + double total_sps3, ***sps3_mode; double ****sps3_with_bose; @@ -60,7 +60,7 @@ namespace PHON_NS void calc_total_scattering_phase_space(double **, const int, std::vector >, - double **, double &); + double ***, double &); void calc_scattering_phase_space_with_Bose(double **, const int, std::vector >, diff --git a/anphon/write_phonons.cpp b/anphon/write_phonons.cpp index efe266f7..8b9c9827 100644 --- a/anphon/write_phonons.cpp +++ b/anphon/write_phonons.cpp @@ -750,6 +750,7 @@ void Writes::write_two_phonon_dos() void Writes::write_scattering_phase_space() { int ik, is; + unsigned int knum; std::string file_sps; std::ofstream ofs_sps; @@ -757,16 +758,20 @@ void Writes::write_scattering_phase_space() file_sps = input->job_title + ".sps"; ofs_sps.open(file_sps.c_str(), std::ios::out); - ofs_sps << "# Total scattering phase space [cm]: " + ofs_sps << "# Total scattering phase space (cm): " << std::scientific << dos->total_sps3 << std::endl; ofs_sps << "# Mode decomposed scattering phase space are printed below." << std::endl; - ofs_sps << "# Irred. k, mode, sps [cm]" << std::endl; + ofs_sps << "# Irred. k, mode, omega (cm^-1), P+ (absorption) (cm), P- (emission) (cm)" << std::endl; for (ik = 0; ik < kpoint->nk_reduced; ++ik) { + knum = kpoint->kpoint_irred_all[ik][0].knum; + for (is = 0; is < dynamical->neval; ++is) { ofs_sps << std::setw(5) << ik + 1; ofs_sps << std::setw(5) << is + 1; - ofs_sps << std::setw(15) << std::scientific << dos->sps3_mode[ik][is]; + ofs_sps << std::setw(15) << in_kayser(dynamical->eval_phonon[knum][is]); + ofs_sps << std::setw(15) << std::scientific << dos->sps3_mode[ik][is][1]; + ofs_sps << std::setw(15) << std::scientific << dos->sps3_mode[ik][is][0]; ofs_sps << std::endl; } ofs_sps << std::endl; diff --git a/tools/qe2alm.cpp b/tools/qe2alm.cpp index 48e95d72..30ebbdf6 100644 --- a/tools/qe2alm.cpp +++ b/tools/qe2alm.cpp @@ -663,9 +663,9 @@ void recips(double aa[3][3], double bb[3][3]) BB = 2 Pi AA^{-1}, = t(b1, b2, b3) - (b11 b12 b13) - = (b21 b22 b23) - (b31 b32 b33), + = (b11 b12 b13) + (b21 b22 b23) + (b31 b32 b33), b1 = t(b11, b12, b13) etc. */ From 9e730e574a08f5ab317af6720ce2fcdede98819f Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sun, 18 Sep 2016 03:26:25 +0900 Subject: [PATCH 02/81] Fixed typos and grammars. Added some links. --- docs/source/formalism/formalism_alm.rst | 2 ++ docs/source/formalism/formalism_anphon.rst | 4 ++++ docs/source/input/inputalm.rst | 1 + docs/source/install.rst | 4 ++-- docs/source/quickstart.rst | 4 ++-- docs/source/tutorial.rst | 16 ++++++++-------- 6 files changed, 19 insertions(+), 12 deletions(-) diff --git a/docs/source/formalism/formalism_alm.rst b/docs/source/formalism/formalism_alm.rst index f7a8ef03..d936d6d9 100644 --- a/docs/source/formalism/formalism_alm.rst +++ b/docs/source/formalism/formalism_alm.rst @@ -62,6 +62,8 @@ The are several relationships between IFCs which may be used to reduce the numbe where :math:`s=\pm1`. The code employs equation :eq:`ifcsym2` instead of equation :eq:`ifcsym1` to reduce the number of IFCs. If IFCs of the left-hand side and the right-hand side of equation :eq:`ifcsym2` are equivalent and the coupling coefficient is :math:`s=-1`, the IFC is removed since it becomes zero. For **hexagonal** (trigonal) systems, there can be symmetry operations where multiple terms in the left-hand side of equation :eq:`ifcsym1` become non-zero. For such cases, equation :eq:`ifcsym1` is not used to reduce the number of IFCs. Alternatively, the corresponding symmetry relationships are imposed as constraints between IFCs in solving fitting problems. +.. _constraint_IFC: + Constraints between IFCs ------------------------ diff --git a/docs/source/formalism/formalism_anphon.rst b/docs/source/formalism/formalism_anphon.rst index 3bbc097d..331e23db 100644 --- a/docs/source/formalism/formalism_anphon.rst +++ b/docs/source/formalism/formalism_anphon.rst @@ -306,6 +306,8 @@ and :math:`M_{\kappa}=\sum_{i}f_{i}m_{i}(\kappa)` is the average mass, respectiv The :math:`g_{2}` values should be provided by the ``ISOFACT``-tag. The average mass :math:`M_{\kappa}` is substituted by the value specified in the ``MASS``-tag. +.. _kappa: + Lattice thermal conductivity ---------------------------- @@ -331,6 +333,8 @@ The spectra of the lattice thermal conductivity :math:`\kappa_{\mathrm{ph}}^{\mu If we integrate this quantity over :math:`\omega`, we then obtain the bulk thermal conductivity, namely :math:`\kappa_{\mathrm{ph}}^{\mu\mu} = \int_{0}^{\infty} \kappa_{\mathrm{ph}}^{\mu\mu}(\omega) \; \mathrm{d}\omega`. +.. _cumulative_kappa: + Cumulative thermal conductivity ------------------------------- diff --git a/docs/source/input/inputalm.rst b/docs/source/input/inputalm.rst index f598a862..3d759eeb 100644 --- a/docs/source/input/inputalm.rst +++ b/docs/source/input/inputalm.rst @@ -322,6 +322,7 @@ This field is necessary when ``MODE = fitting``. :Default: 1 :Type: Integer + :Description: See :ref:`this page` for the numerical formulae. ```` diff --git a/docs/source/install.rst b/docs/source/install.rst index f807d321..94b8c209 100644 --- a/docs/source/install.rst +++ b/docs/source/install.rst @@ -32,7 +32,7 @@ Optional requirements We provide some small scripts written in Python (Python 2) for visualizing phonon dispersion relations, phonon DOSs, etc. To use these scripts, one need to install the above Python packages. Additionally, XcrySDen is necessary to visualize the normal mode directions and animate the normal mode. -VMD may be more useful to make an animation, but it may be replaced by any other visualization software which support the XYZ format. +VMD may be more useful to make an animation, but it may be replaced by any other visualization software which supports the XYZ format. .. _XcrySDen : http://www.xcrysden.org .. _VMD : http://www.ks.uiuc.edu/Research/vmd/ @@ -58,7 +58,7 @@ How to install In this example, we made a symbolic link to the 'boost' subdirectory in ``$HOME/include``. - Instead of install from source, you can install the Boost library with `Homebrew `_ on Mac OSX. + Instead of installing from source, you can install the Boost library with `Homebrew `_ on Mac OSX. 1. Download the package of ALAMODE from the download page or clone from the git repository. diff --git a/docs/source/quickstart.rst b/docs/source/quickstart.rst index d6e92ab8..9cd105b6 100644 --- a/docs/source/quickstart.rst +++ b/docs/source/quickstart.rst @@ -10,7 +10,7 @@ Program alm Program *alm* estimates harmonic and anharmonic interatomic force constants (IFCs) based on the *supercell approach*. -1. Perform usual SCF calculations for a *primitive celll* +1. Perform usual SCF calculations for a *primitive cell* Before performing phonon calculations, one needs to perform usual self-consistent field calculations and check the convergence with respect to the cutoff energy and the :math:`k` point density. After that, please optimize the internal coordinate so that the atomic forces are negligibly small. @@ -47,7 +47,7 @@ Program *alm* estimates harmonic and anharmonic interatomic force constants (IFC Then, please prepare necessary input files for a DFT engine (or a classical force field engine) and calculate atomic forces for each displaced configuration. Once the atomic forces are calculated for all configurations, please collect the atomic displacements and atomic forces to separate files, say `disp_all.dat` and `force_all.dat`, in Rydberg atomic units. - The detail of the file format is described in :ref:`this page `. + The detail of the file format is described on :ref:`this page `. .. Note:: We provide some auxiliary Python scripts to expedite the above procedure for VASP, Quantum ESPRESSO, and xTAPP users. diff --git a/docs/source/tutorial.rst b/docs/source/tutorial.rst index 6b1ace5a..ad2e3deb 100644 --- a/docs/source/tutorial.rst +++ b/docs/source/tutorial.rst @@ -65,7 +65,7 @@ As you can see in the file, there is only one displacement pattern for harmonic ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Next, calculate atomic forces for all the displaced configurations defined in :red:`si222.pattern_HARMONIC`. -To do so, you first need to decide the magnitude of displacements :math:`\Delta u`, which should be small so that anharmonic contributions are negligible. In ordinary case, :math:`\Delta u \sim 0.01` |Angstrom| is a reasonable choice. +To do so, you first need to decide the magnitude of displacements :math:`\Delta u`, which should be small so that anharmonic contributions are negligible. In most cases, :math:`\Delta u \sim 0.01` |Angstrom| is a reasonable choice. Then, prepare input files necessary to run an external DFT code for each configuration. Since this procedure is a little tiresome, we provide a subsidiary Python script for VASP, Quantum-ESPRESSO (QE), and xTAPP. @@ -174,7 +174,7 @@ You can find symmetrically irreducible sets of IFCs in the first part as: .. literalinclude:: ../../example/Si/reference/si222.fcs :lines: 1-40 -Harmonic IFCs :math:`\Phi_{\mu\nu}(i,j)` in the supercell are given in the third column, +Harmonic IFCs :math:`\Phi_{\mu\nu}(i,j)` in the supercell are given in the third column and the multiplicity :math:`P` is the number of times each interaction :math:`(i, j)` occurs within the given cutoff radius. For example, :math:`P = 2` for the pair :math:`(1x, 2x)` because the distance :math:`r_{1,2}` is exactly the same as the distance :math:`r_{1,2'}` where the atom 2' is a neighboring image of atom 2 under the periodic boundary condition. If you compare the magnitude of IFCs, the values in the third column should be divided by :math:`P`. @@ -246,7 +246,7 @@ Then, execute **anphon** $ anphon si_phdos.in > si_phdos.log -This time **anphon** creates files :red:`si222.dos` and :red:`si222.thermo` in the working directory, +This time, **anphon** creates files :red:`si222.dos` and :red:`si222.thermo` in the working directory, which contain phonon DOS and thermodynamic functions, respectively. For visualizing phonon DOS and projected DOSs, we provide a Python script :red:`plotdos.py` in the tools/ directory (Matplotlib is required.). The command @@ -389,7 +389,7 @@ You can plot this file using gnuplot (or any other plotting softwares) as follow As you can see, the thermal conductivity diverges in :math:`T\rightarrow 0` limit. This occurs because we only considered intrinsic phonon-phonon scatterings in the present calculation and -neglected phonon-boundary scatterings which are dominant in the low temperature range. +neglected phonon-boundary scatterings which are dominant in the low-temperature range. The effect of the boundary scattering can be included using the python script ``analyze_phonons.py`` in the tools directory:: $ analyze_phonons.py --calc kappa_boundary --size 1.0e+6 si222.result > si222_boundary_1mm.kl @@ -407,7 +407,7 @@ above figure and the divergence is cured with the boundary effect. .. Note:: When a calculation is performed with a smearing method (``ISMEAR=0 or 1``) instead of the - tetrahedron method (``ISMEAR=-1``), the thermal conductivity may have a peak structure in the very low temperature region even without the boundary effect. This peak occurs because of the finite smearing width :math:`\epsilon` used in the smearing methods. As we descrease the :math:`\epsilon` value, the peak value of :math:`\kappa` should disapper. In addition, a very dense :math:`q` grid is necessary for describing phonon excitations and thermal transport in the low temperature region (regardless of the ``ISMEAR`` value). + tetrahedron method (``ISMEAR=-1``), the thermal conductivity may have a peak structure in the very low-temperature region even without the boundary effect. This peak occurs because of the finite smearing width :math:`\epsilon` used in the smearing methods. As we decrease the :math:`\epsilon` value, the peak value of :math:`\kappa` should disappear. In addition, a very dense :math:`q` grid is necessary for describing phonon excitations and thermal transport in the low-temperature region (regardless of the ``ISMEAR`` value). .. _tutorial_Si_step7: @@ -444,7 +444,7 @@ In the above figure, phonon lifetimes calculated with :math:`20\times 20\times 2 Cumulative thermal conductivity ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -Following the procedure below, you can obtain the cumulative thermal conductivity:: +Following the procedure below, you can obtain the :ref:`cumulative thermal conductivity `:: $ analyze_phonons.py --calc cumulative --temp 300 --length 10000:5 si222.result > cumulative_300K.dat $ gnuplot @@ -465,7 +465,7 @@ which are obtained with :math:`20\times 20\times 20\ q` points. Thermal conductivity spectrum ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ -To calculate the spectrum of thermal conductivity, modify the :red:`si_RTA.in` as follows:: +To calculate the :ref:`spectrum of thermal conductivity `, modify the :red:`si_RTA.in` as follows:: &general PREFIX = si222 @@ -515,5 +515,5 @@ After the calculation finishes, you can find the file :red:`si222.kl_spec` which In the above figure, a computational result with :math:`20\times 20\times 20\ q` points is also shown by dashed line. -From the figure, we can see that low energy phonons below 200 cm\ :math:`^{-1}` account for more than 80% of the total thermal conductivity at 300 K. +From the figure, we can see that low-energy phonons below 200 cm\ :math:`^{-1}` account for more than 80% of the total thermal conductivity at 300 K. From 48e660cc8ffb887830ea3aa263e6ff8292e4180d Mon Sep 17 00:00:00 2001 From: "Terumasa TADANO (windows)" Date: Wed, 5 Oct 2016 09:40:41 +0900 Subject: [PATCH 03/81] Added a visual studio file for the analyzer --- analyzer/analyzer.vcxproj | 122 ++++++++++++++++++++++++++++++++++++++ 1 file changed, 122 insertions(+) create mode 100644 analyzer/analyzer.vcxproj diff --git a/analyzer/analyzer.vcxproj b/analyzer/analyzer.vcxproj new file mode 100644 index 00000000..af79e099 --- /dev/null +++ b/analyzer/analyzer.vcxproj @@ -0,0 +1,122 @@ + + + + + Debug + Win32 + + + Release + Win32 + + + Debug + x64 + + + Release + x64 + + + + {93B2B654-5EEE-46E4-8DCF-8E6051B6C1ED} + analyzer + 8.1 + + + + Application + true + v140 + MultiByte + + + Application + false + v140 + true + MultiByte + + + Application + true + v140 + MultiByte + + + Application + false + v140 + true + MultiByte + + + + + + + + + + + + + + + + + + + + + + + Level3 + Disabled + true + + + + + Level3 + Disabled + true + + + + + Level3 + MaxSpeed + true + true + true + $(SolutionDir)include; + + + true + true + + + + + Level3 + MaxSpeed + true + true + true + + + true + true + + + + + + + + + + + + \ No newline at end of file From 8ccb872a64cb4e42fd74a2054b5039199344cdef Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Tue, 21 Feb 2017 11:15:16 +0900 Subject: [PATCH 04/81] Fixed minor typos in documents --- README.md | 2 +- docs/source/formalism/formalism_anphon.rst | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 82497369..5a4e8bf0 100644 --- a/README.md +++ b/README.md @@ -46,7 +46,7 @@ linewidth, and other anharmonic phonon properties from first principles. ## Prerequisite * C++ compiler -* LAPACK libarary +* LAPACK library * MPI library * Boost C++ library diff --git a/docs/source/formalism/formalism_anphon.rst b/docs/source/formalism/formalism_anphon.rst index 331e23db..4344290b 100644 --- a/docs/source/formalism/formalism_anphon.rst +++ b/docs/source/formalism/formalism_anphon.rst @@ -197,7 +197,7 @@ where :math:`m` is the number of phonon branches and .. math:: - P_{3} = \frac{1}{N_{q}}\sum_{\boldsymbol{q}} P_{3}(\boldsymbol{q}j). + P_{3} = \frac{1}{N_{q}}\sum_{\boldsymbol{q}j} P_{3}(\boldsymbol{q}j). When ``SPS = 2``, the three-phonon scattering phase space with the occupation factor :math:`W_{3}^{(\pm)}` will be calculated and saved to the file ``PREFIX``.sps_Bose. :math:`W_{3}^{(\pm)}` is defined as From 33469be83bddbcd4b37f01bdb103f7fcd9461ea7 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Fri, 3 Mar 2017 20:29:07 +0900 Subject: [PATCH 05/81] Refactor codes --- anphon/conductivity.cpp | 14 +++++--- anphon/dynamical.cpp | 24 ++++++++----- anphon/relaxation.cpp | 77 ----------------------------------------- 3 files changed, 26 insertions(+), 89 deletions(-) diff --git a/anphon/conductivity.cpp b/anphon/conductivity.cpp index e3c85710..e42f51d5 100644 --- a/anphon/conductivity.cpp +++ b/anphon/conductivity.cpp @@ -33,9 +33,13 @@ using namespace PHON_NS; -Conductivity::Conductivity(PHON *phon): Pointers(phon) {} +Conductivity::Conductivity(PHON *phon): Pointers(phon) +{ +} -Conductivity::~Conductivity() {}; +Conductivity::~Conductivity() +{ +}; void Conductivity::setup_kappa() { @@ -445,7 +449,9 @@ void Conductivity::compute_kappa() } -void Conductivity::average_self_energy_at_degenerate_point(const int n, const int m, double **damping) +void Conductivity::average_self_energy_at_degenerate_point(const int n, + const int m, + double **damping) { int i, j, k, l; int nkr = kpoint->nk_reduced; @@ -453,7 +459,7 @@ void Conductivity::average_self_energy_at_degenerate_point(const int n, const in double *eval_tmp; double omega_now, omega_prev; - double tol_omega = 1.0e-5; + double tol_omega = 1.0e-7; // Approximately equal to 0.01 cm^{-1} std::vector degeneracy_at_k; diff --git a/anphon/dynamical.cpp b/anphon/dynamical.cpp index 1974e379..41d6acd8 100644 --- a/anphon/dynamical.cpp +++ b/anphon/dynamical.cpp @@ -30,9 +30,13 @@ using namespace PHON_NS; -Dynamical::Dynamical(PHON *phon): Pointers(phon) {} +Dynamical::Dynamical(PHON *phon): Pointers(phon) +{ +} -Dynamical::~Dynamical() {} +Dynamical::~Dynamical() +{ +} void Dynamical::setup_dynamical(std::string mode) { @@ -84,8 +88,9 @@ void Dynamical::setup_dynamical(std::string mode) } if (mympi->my_rank == 0) { - eigenvectors = false; + eigenvectors = true; + /* if (phon->mode == "RTA") { eigenvectors = true; } else { @@ -94,6 +99,7 @@ void Dynamical::setup_dynamical(std::string mode) eigenvectors = true; } } + */ } @@ -115,7 +121,7 @@ void Dynamical::setup_dynamical(std::string mode) if (mympi->my_rank == 0) { std::cout << std::endl; - std::cout << " -----------------------------------------------------------------" + std::cout << " -----------------------------------------------------------------" << std::endl << std::endl; } } @@ -375,7 +381,9 @@ void Dynamical::calc_analytic_k(double *xk_in, } -void Dynamical::calc_nonanalytic_k(double *xk_in, double *kvec_na_in, std::complex **dymat_na_out) +void Dynamical::calc_nonanalytic_k(double *xk_in, + double *kvec_na_in, + std::complex **dymat_na_out) { // Calculate the non-analytic part of dynamical matrices // by Parlinski's method. @@ -790,10 +798,10 @@ double Dynamical::fold(double x) double Dynamical::freq(const double x) { // Special treatment to avoid the divergence of computation. - if (std::abs(x) < eps) return eps15; - + if (std::abs(x) < eps) return eps15; + if (x > 0.0) return std::sqrt(x); - + return -std::sqrt(-x); } diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index 8564ac66..593c9a19 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -212,48 +212,6 @@ void Relaxation::detect_imaginary_branches(double **eval) } } -// void Relaxation::print_minimum_energy_diff() -// { -// int i, j; -// unsigned int nk_near = 0; -// double domega_min; -// double dist_k_min, dist_k; -// double xk_tmp[3], xk_tmp2[3]; -// int ik; -// -// domega_min = 0.0; -// -// if (nk > 1) { -// -// for (i = 0; i < 3; ++i) { -// xk_tmp[i] = 0.5; -// } -// rotvec(xk_tmp2, xk_tmp, system->rlavec_p, 'T'); -// dist_k_min = std::sqrt(xk_tmp2[0]*xk_tmp2[0] + xk_tmp2[1]*xk_tmp2[1] + xk_tmp2[2]*xk_tmp2[2]); -// -// for (ik = 1; ik < nk; ++ik) { -// for (j = 0; j < 3; ++j) { -// xk_tmp[j] = kpoint->xk[ik][j]; -// } -// rotvec(xk_tmp2, xk_tmp, system->rlavec_p, 'T'); -// -// dist_k = std::sqrt(xk_tmp2[0]*xk_tmp2[0] + xk_tmp2[1]*xk_tmp2[1] + xk_tmp2[2]*xk_tmp2[2]); -// -// if (dist_k <= dist_k_min) { -// dist_k_min = dist_k; -// nk_near = ik; -// } -// } -// domega_min = writes->in_kayser(dynamical->eval_phonon[nk_near][0]); -// } else { -// std::cout << "There is only 1 reciprocal point." << std::endl; -// } -// -// std::cout << std::endl; -// std::cout << " Estimated minimum energy difference (cm^-1) = " << domega_min << std::endl; -// std::cout << std::endl; -// } - void Relaxation::prepare_relative_vector(std::vector fcs_in, const unsigned int N, double ***vec_out) @@ -853,41 +811,6 @@ std::complex Relaxation::V3_mode(int mode, return ctmp / std::sqrt(eval[0][mode] * eval[1][is] * eval[2][js]); } -// -// void Relaxation::calc_realpart_V4(const unsigned int N, double *T, const double omega, -// const unsigned int knum, const unsigned int snum, double *ret) -// { -// unsigned int i, ik, is; -// unsigned int arr[4]; -// double n1, omega1; -// double v4_tmp, T_tmp; -// -// for (i = 0; i < N; ++i) ret[i] = 0.0; -// -// arr[0] = ns * kpoint->knum_minus[knum] + snum; -// arr[1] = ns * knum + snum; -// -// for (ik = 0; ik < nk; ++ik) { -// for (is = 0; is < ns; ++is) { -// -// arr[2] = ns * ik + is; -// arr[3] = ns * kpoint->knum_minus[ik] + is; -// -// v4_tmp = V4(arr).real(); -// -// omega1 = dynamical->eval_phonon[ik][is]; -// -// for (i = 0; i < N; ++i) { -// T_tmp = T[i]; -// n1 = phonon_thermodynamics->fB(omega1, T_tmp); -// -// ret[i] += v4_tmp * (2.0 * n1 + 1.0); -// } -// } -// } -// -// for (i = 0; i < N; ++i) ret[i] *= - 1.0 / (8.0 * static_cast(nk)); -// } void Relaxation::calc_damping_smearing(const unsigned int N, From 0bdd281b516901bbfcd484abb2af1a2cd86e914c Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Fri, 3 Mar 2017 20:31:04 +0900 Subject: [PATCH 06/81] Test implementation of analytic estimate of group velocity --- anphon/kpoint.cpp | 53 +++++++ anphon/kpoint.h | 2 + anphon/phonon_velocity.cpp | 289 ++++++++++++++++++++++++++++++++++++- anphon/phonon_velocity.h | 14 +- 4 files changed, 354 insertions(+), 4 deletions(-) diff --git a/anphon/kpoint.cpp b/anphon/kpoint.cpp index 7b2615bc..23944d2c 100644 --- a/anphon/kpoint.cpp +++ b/anphon/kpoint.cpp @@ -1062,3 +1062,56 @@ void Kpoint::generate_irreducible_kmap(int *kequiv, map_to_irreducible_index.clear(); } +void Kpoint::get_small_group_k(double *xk_in, + std::vector &sym_list, + double S_avg[3][3]) +{ + int i, j, isym; + double srot[3][3]; + double srot_inv[3][3], srot_inv_t[3][3]; + double xk_orig[3], xk_sym[3]; + + sym_list.clear(); + + for (i = 0; i < 3; ++i) { + for (j = 0; j <3; ++j) { + S_avg[i][j] = 0.0; + } + } + + for (isym = 0; isym < symmetry->nsym; ++isym) { + + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + srot[i][j] = static_cast(symmetry->SymmList[isym].rot[i][j]); + } + } + + invmat3(srot_inv, srot); + transpose3(srot_inv_t, srot_inv); + + for (i = 0; i < 3; ++i) xk_orig[i] = xk_in[i]; + + rotvec(xk_sym, xk_orig, srot_inv_t); + for (i = 0; i < 3; ++i) xk_sym[i] = xk_sym[i] - nint(xk_sym[i]); + + + if (std::sqrt(std::pow(xk_sym[0] - xk_orig[0], 2) + + std::pow(xk_sym[1] - xk_orig[1], 2) + + std::pow(xk_sym[2] - xk_orig[2], 2)) < 1.0e-10) { + sym_list.push_back(isym); + + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + S_avg[i][j] += srot_inv_t[i][j]; + } + } + } + } + + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + S_avg[i][j] /= static_cast(sym_list.size()); + } + } +} \ No newline at end of file diff --git a/anphon/kpoint.h b/anphon/kpoint.h index 346da5ba..751fa72e 100644 --- a/anphon/kpoint.h +++ b/anphon/kpoint.h @@ -159,6 +159,8 @@ namespace PHON_NS double **, std::vector > &); + void get_small_group_k(double *, std::vector &, double[3][3]); + private: void setup_kpoint_given(std::vector &, diff --git a/anphon/phonon_velocity.cpp b/anphon/phonon_velocity.cpp index a14ba04a..36f2a191 100644 --- a/anphon/phonon_velocity.cpp +++ b/anphon/phonon_velocity.cpp @@ -24,7 +24,26 @@ or http://opensource.org/licenses/mit-license.php for information. using namespace PHON_NS; -Phonon_velocity::Phonon_velocity(PHON *phon): Pointers(phon) {} +Phonon_velocity::Phonon_velocity(PHON *phon): Pointers(phon) +{ + memory->allocate(xshift_s, 27, 3); + + for (int i = 0; i < 3; ++i) xshift_s[0][i] = 0.0; + int icell = 0; + for (int ix = -1; ix <= 1; ++ix) { + for (int iy = -1; iy <= 1; ++iy) { + for (int iz = -1; iz <= 1; ++iz) { + if (ix == 0 && iy == 0 && iz == 0) continue; + + ++icell; + + xshift_s[icell][0] = static_cast(ix); + xshift_s[icell][1] = static_cast(iy); + xshift_s[icell][2] = static_cast(iz); + } + } + } +} Phonon_velocity::~Phonon_velocity() { @@ -37,6 +56,7 @@ Phonon_velocity::~Phonon_velocity() } } } + memory->deallocate(xshift_s); } void Phonon_velocity::calc_group_velocity(const int kpmode) @@ -160,9 +180,13 @@ void Phonon_velocity::calc_phonon_vel_mesh(double **phvel_out, for (i = 0; i < nk; ++i) { phonon_vel_k(kpoint->xk[i], vel); +// phonon_vel_k2(kpoint->xk[i], +// dynamical->eval_phonon[i], +// dynamical->evec_phonon[i], +// vel); for (j = 0; j < ns; ++j) { - rotvec(vel[j], vel[j], system->lavec_p, 'T'); + rotvec(vel[j], vel[j], system->lavec_p); for (k = 0; k < 3; ++k) { vel[j][k] /= 2.0 * pi; phvel3_out[i][j][k] = vel[j][k]; @@ -273,3 +297,264 @@ double Phonon_velocity::diff(double *f, return df; } +void Phonon_velocity::phonon_vel_k2(double *xk_in, + double *omega_in, + std::complex **evec_in, + double **vel_out) +{ + unsigned int i, j, k, l, m; + unsigned int icrd; + int nmode = 3 * system->natmin; + + std::complex ***ddyn; + std::complex ctmp; + std::complex **vel_tmp; + std::complex ***mat_tmp; + std::complex czero(0.0, 0.0); + std::vector smallgroup_k; + double **eval_tmp; + + if (dynamical->nonanalytic) { + + error->exit("phonon_vel_k2", "Sorry. Analytic calculation of \ + group velocity is not supported for NONANALYTIC>0."); + + } + + memory->allocate(ddyn, 3, nmode, nmode); + memory->allocate(vel_tmp, 3, nmode); + calc_derivative_dynmat_k(xk_in, fcs_phonon->fc2_ext, ddyn); + + bool do_diagonalize = false; + + + if (do_diagonalize) { + // Detect degeneracy at the given k + double tol_omega = 1.0e-7; // Approximately equal to 0.01 cm^{-1} + + std::vector degeneracy_at_k; + double omega_now, omega_prev; + + degeneracy_at_k.clear(); + + omega_prev = omega_in[0]; + int ideg = 1; + + for (i = 1; i < nmode; ++i) { + omega_now = omega_in[i]; + + if (std::abs(omega_now - omega_prev) < tol_omega) { + ++ideg; + } else { + degeneracy_at_k.push_back(ideg); + ideg = 1; + omega_prev = omega_now; + } + } + degeneracy_at_k.push_back(ideg); + + int is = 0; + + for (i = 0; i < degeneracy_at_k.size(); ++i) { + ideg = degeneracy_at_k[i]; + + if (ideg == 1) { + + // When the branch is non-degenerate, the velocity can be calculated + // from the diagonal element of e^{*} * DDYN * e. + + for (icrd = 0; icrd < 3; ++icrd) { + vel_tmp[icrd][is] = czero; + + for (l = 0; l < nmode; ++l) { + ctmp = czero; + for (m = 0; m < nmode; ++m) { + ctmp += ddyn[icrd][l][m] * evec_in[is][m]; + } + vel_tmp[icrd][is] += std::conj(evec_in[is][l]) * ctmp; + } + vel_tmp[icrd][is] /= 2.0 * omega_in[is]; + } + + } else if (ideg > 1) { + + // When the branch is degenerated with two or more branches, + // we have to construct a MxM matrix and diagonalize it to obtain + // group velocities. + + memory->allocate(mat_tmp, 3, ideg, ideg); + memory->allocate(eval_tmp, 3, ideg); + + for (icrd = 0; icrd < 3; ++icrd) { + + for (j = 0; j < ideg; ++j) { + for (k = 0; k < ideg; ++k) { + mat_tmp[icrd][j][k] = czero; + + for (l = 0; l < nmode; ++l) { + ctmp = czero; + for (m = 0; m < nmode; ++m) { + ctmp += ddyn[icrd][l][m] * evec_in[j + is][m]; + } + mat_tmp[icrd][j][k] += std::conj(evec_in[k + is][l]) * ctmp; + } + } + } + // Diagonalize the matrix here + + diagonalize_hermite_mat(ideg, mat_tmp[icrd], eval_tmp[icrd]); + + for (j = 0; j < ideg; ++j) { + vel_tmp[icrd][j + is] = eval_tmp[icrd][j] / (2.0 * omega_in[j + is]); + } + } + + memory->deallocate(mat_tmp); + memory->deallocate(eval_tmp); + + } else { + error->exit("phonon_vel_k2", "This cannot happen."); + } + + is += ideg; + } + } else { + + for (icrd = 0; icrd < 3; ++icrd) { + + for (j = 0; j < nmode; ++j) { + vel_tmp[icrd][j] = czero; + + for (l = 0; l < nmode; ++l) { + ctmp = czero; + for (m = 0; m < nmode; ++m) { + ctmp += ddyn[icrd][l][m] * evec_in[j][m]; + } + vel_tmp[icrd][j] += std::conj(evec_in[j][l]) * ctmp; + } + } + for (j = 0; j < nmode; ++j) { + vel_tmp[icrd][j] /= 2.0 * omega_in[j]; + } + } + } + + + for (icrd = 0; icrd < 3; ++icrd) { + for (i = 0; i < nmode; ++i) { + vel_out[i][icrd] = vel_tmp[icrd][i].real(); + } + } + + + if (ddyn) { + memory->deallocate(ddyn); + } + if (vel_tmp) { + memory->deallocate(vel_tmp); + } + + double symmetrizer_k[3][3]; + + kpoint->get_small_group_k(xk_in, smallgroup_k, symmetrizer_k); + + for (i = 0; i < nmode; ++i) { + rotvec(vel_out[i], vel_out[i], symmetrizer_k, 'T'); + } +} + + +void Phonon_velocity::calc_derivative_dynmat_k(double *xk_in, + std::vector fc2_in, + std::complex ***ddyn_out) +{ + int i, j, k; + unsigned int atm1_s, atm2_s; + unsigned int atm1_p, atm2_p; + unsigned int xyz1, xyz2; + unsigned int icell; + + int nmode = 3 * system->natmin; + + double vec[3]; + double phase; + std::complex im(0.0, 1.0); + + for (k = 0; k < 3; ++k) { + for (i = 0; i < nmode; ++i) { + for (j = 0; j < nmode; ++j) { + ddyn_out[k][i][j] = std::complex(0.0, 0.0); + } + } + } + + for (std::vector::const_iterator it = fc2_in.begin(); + it != fc2_in.end(); ++it) { + + atm1_p = (*it).atm1; + atm2_s = (*it).atm2; + xyz1 = (*it).xyz1; + xyz2 = (*it).xyz2; + icell = (*it).cell_s; + + atm1_s = system->map_p2s[atm1_p][0]; + atm2_p = system->map_s2p[atm2_s].atom_num; + + for (i = 0; i < 3; ++i) { + vec[i] = system->xr_s[atm2_s][i] + xshift_s[icell][i] + - system->xr_s[system->map_p2s[atm2_p][0]][i]; + } + + rotvec(vec, vec, system->lavec_s); + rotvec(vec, vec, system->rlavec_p); + + phase = vec[0] * xk_in[0] + vec[1] * xk_in[1] + vec[2] * xk_in[2]; + + for (k = 0; k < 3; ++k) { + ddyn_out[k][3 * atm1_p + xyz1][3 * atm2_p + xyz2] + += (*it).fcs_val * std::exp(im * phase) * vec[k] / std::sqrt(system->mass[atm1_s] * system->mass[atm2_s]); + } + + } + + for (k = 0; k < 3; ++k) { + for (i = 0; i < nmode; ++i) { + for (j = 0; j < nmode; ++j) { + ddyn_out[k][i][j] *= std::complex(0.0, 1.0); + } + } + } +} + + +void Phonon_velocity::diagonalize_hermite_mat(const int n, + std::complex **mat_in, + double *eval_out) +{ + int i, j, k; + std::complex *mat_1D; + int LWORK = (2 * n - 1) * 10; + int INFO; + std::complex *WORK; + double *RWORK; + char JOBZ = 'N'; + char UPLO = 'U'; + int n_ = n; + + memory->allocate(mat_1D, n*n); + memory->allocate(RWORK, 3 * n - 2); + memory->allocate(WORK, LWORK); + + k = 0; + for (j = 0; j < n; ++j) { + for (i = 0; i < n; ++i) { + mat_1D[k++] = mat_in[i][j]; + } + } + + zheev_(&JOBZ, &UPLO, &n_, mat_1D, &n_, eval_out, WORK, &LWORK, RWORK, &INFO); + + memory->deallocate(RWORK); + memory->deallocate(WORK); + memory->deallocate(mat_1D); +} diff --git a/anphon/phonon_velocity.h b/anphon/phonon_velocity.h index 9fe88893..bfe45274 100644 --- a/anphon/phonon_velocity.h +++ b/anphon/phonon_velocity.h @@ -28,12 +28,22 @@ namespace PHON_NS double ***phvel_xyz; private: + + double **xshift_s; double diff(double *, const unsigned int, double); void calc_phonon_vel_band(double **); void calc_phonon_vel_mesh(double **, double ***); - + void phonon_vel_k2(double *, + double *, + std::complex **, + double **); + void calc_derivative_dynmat_k(double *, + std::vector, + std::complex ***); + void diagonalize_hermite_mat(const int, + std::complex **, + double *); bool print_velocity_xyz; }; } - From d13c917d26bd0b731d72c4a58afc74fe4c48f9d3 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 9 Mar 2017 13:29:19 +0900 Subject: [PATCH 07/81] Avoid the copy of a huge matrix to 1D array for ICONST=11 This should improve the memory efficiency --- alm/fitting.cpp | 82 ++++++++++++++++++++++++--------------- alm/fitting.h | 10 ++--- analyzer/analyzer.vcxproj | 1 + 3 files changed, 57 insertions(+), 36 deletions(-) diff --git a/alm/fitting.cpp b/alm/fitting.cpp index 1d3f64fb..be54a569 100644 --- a/alm/fitting.cpp +++ b/alm/fitting.cpp @@ -83,10 +83,16 @@ void Fitting::fitmain() int ndata_used = nend - nstart + 1; double **u, **f; - double **amat, *fsum; + double **amat, *amat_1D, *fsum; double *fsum_orig; double *param_tmp; + amat = nullptr; + amat_1D = nullptr; + fsum = nullptr; + fsum_orig = nullptr; + param_tmp = nullptr; + std::cout << " FITTING" << std::endl; std::cout << " =======" << std::endl << std::endl; @@ -118,6 +124,7 @@ void Fitting::fitmain() if (constraint->constraint_algebraic) { + N_new = 0; for (i = 0; i < maxorder; ++i) { N_new += constraint->index_bimap[i].size(); @@ -125,12 +132,13 @@ void Fitting::fitmain() std::cout << " Total Number of Free Parameters : " << N_new << std::endl << std::endl; - memory->allocate(amat, M, N_new); + // memory->allocate(amat, M, N_new); + memory->allocate(amat_1D, N_new * M); memory->allocate(fsum, M); memory->allocate(fsum_orig, M); calc_matrix_elements_algebraic_constraint(M, N, N_new, nat, natmin, ndata_used, - nmulti, maxorder, u, f, amat, fsum, + nmulti, maxorder, u, f, amat_1D, fsum, fsum_orig); } else { @@ -154,7 +162,7 @@ void Fitting::fitmain() // Fitting with singular value decomposition or QR-Decomposition if (constraint->constraint_algebraic) { - fit_algebraic_constraints(N_new, M, amat, fsum, param_tmp, + fit_algebraic_constraints(N_new, M, amat_1D, fsum, param_tmp, fsum_orig, maxorder); } else if (constraint->exist_constraint) { @@ -211,9 +219,18 @@ void Fitting::fitmain() } - memory->deallocate(amat); - memory->deallocate(fsum); - memory->deallocate(param_tmp); + if (amat) { + memory->deallocate(amat); + } + if (amat_1D) { + memory->deallocate(amat_1D); + } + if (fsum) { + memory->deallocate(fsum); + } + if (param_tmp) { + memory->deallocate(param_tmp); + } std::cout << std::endl; timer->print_elapsed(); @@ -598,7 +615,7 @@ void Fitting::fit_with_constraints(int N, void Fitting::fit_algebraic_constraints(int N, int M, - double **amat, + double *amat, double *bvec, double *param_out, double *bvec_orig, @@ -624,15 +641,15 @@ void Fitting::fit_algebraic_constraints(int N, memory->allocate(S, LMIN); // transpose matrix A - memory->allocate(amat_mod, M * N); + // memory->allocate(amat_mod, M * N); memory->allocate(fsum2, LMAX); - k = 0; - for (j = 0; j < N; ++j) { - for (i = 0; i < M; ++i) { - amat_mod[k++] = amat[i][j]; - } - } + //k = 0; + //for (j = 0; j < N; ++j) { + // for (i = 0; i < M; ++i) { + // amat_mod[k++] = amat[i][j]; + // } + //} for (i = 0; i < M; ++i) { fsum2[i] = bvec[i]; f_square += std::pow(bvec_orig[i], 2); @@ -642,7 +659,7 @@ void Fitting::fit_algebraic_constraints(int N, std::cout << " SVD has started ... "; // Fitting with singular value decomposition - dgelss_(&M, &N, &nrhs, amat_mod, &M, fsum2, &LMAX, + dgelss_(&M, &N, &nrhs, amat, &M, fsum2, &LMAX, S, &rcond, &nrank, WORK, &LWORK, &INFO); std::cout << "finished !" << std::endl << std::endl; @@ -700,7 +717,7 @@ void Fitting::fit_algebraic_constraints(int N, memory->deallocate(WORK); memory->deallocate(S); memory->deallocate(fsum2); - memory->deallocate(amat_mod); + // memory->deallocate(amat_mod); } @@ -1072,7 +1089,7 @@ void Fitting::calc_matrix_elements_algebraic_constraint(const int M, const int maxorder, double **u, double **f, - double **amat, + double *amat, double *bvec, double *bvec_orig) { @@ -1083,15 +1100,16 @@ void Fitting::calc_matrix_elements_algebraic_constraint(const int M, std::cout << " Calculation of matrix elements for direct fitting started ... "; ncycle = ndata_fit * nmulti; + int natmin3 = 3 * natmin; #ifdef _OPENMP #pragma omp parallel for private(j) #endif for (i = 0; i < M; ++i) { - for (j = 0; j < N_new; ++j) { - amat[i][j] = 0.0; - } + // for (j = 0; j < N_new; ++j) { + // amat[i][j] = 0.0; + // } bvec[i] = 0.0; bvec_orig[i] = 0.0; } @@ -1110,8 +1128,8 @@ void Fitting::calc_matrix_elements_algebraic_constraint(const int M, double **amat_mod; memory->allocate(ind, maxorder + 1); - memory->allocate(amat_orig, 3 * natmin, N); - memory->allocate(amat_mod, 3 * natmin, N_new); + memory->allocate(amat_orig, natmin3, N); + memory->allocate(amat_mod, natmin3, N_new); #ifdef _OPENMP #pragma omp for schedule(guided) @@ -1122,13 +1140,13 @@ void Fitting::calc_matrix_elements_algebraic_constraint(const int M, for (i = 0; i < natmin; ++i) { iat = symmetry->map_p2s[i][0]; for (j = 0; j < 3; ++j) { - im = 3 * i + j + 3 * natmin * irow; + im = 3 * i + j + natmin3 * irow; bvec[im] = f[irow][3 * iat + j]; bvec_orig[im] = f[irow][3 * iat + j]; } } - for (i = 0; i < 3 * natmin; ++i) { + for (i = 0; i < natmin3; ++i) { for (j = 0; j < N; ++j) { amat_orig[i][j] = 0.0; } @@ -1139,7 +1157,7 @@ void Fitting::calc_matrix_elements_algebraic_constraint(const int M, // generate l.h.s. matrix A - idata = 3 * natmin * irow; + idata = natmin3 * irow; iparam = 0; for (order = 0; order < maxorder; ++order) { @@ -1171,7 +1189,7 @@ void Fitting::calc_matrix_elements_algebraic_constraint(const int M, for (i = 0; i < constraint->const_fix[order].size(); ++i) { - for (j = 0; j < 3 * natmin; ++j) { + for (j = 0; j < natmin3; ++j) { bvec[j + idata] -= constraint->const_fix[order][i].val_to_fix * amat_orig[j][ishift + constraint->const_fix[order][i].p_index_target]; } @@ -1182,7 +1200,7 @@ void Fitting::calc_matrix_elements_algebraic_constraint(const int M, inew = (*it).left + iparam; iold = (*it).right + ishift; - for (j = 0; j < 3 * natmin; ++j) { + for (j = 0; j < natmin3; ++j) { amat_mod[j][inew] = amat_orig[j][iold]; } } @@ -1196,7 +1214,7 @@ void Fitting::calc_matrix_elements_algebraic_constraint(const int M, inew = constraint->index_bimap[order].right.at( constraint->const_relate[order][i].p_index_orig[j]) + iparam; - for (k = 0; k < 3 * natmin; ++k) { + for (k = 0; k < natmin3; ++k) { amat_mod[k][inew] -= amat_orig[k][iold] * constraint->const_relate[order][i].alpha[j]; } } @@ -1206,9 +1224,11 @@ void Fitting::calc_matrix_elements_algebraic_constraint(const int M, iparam += constraint->index_bimap[order].size(); } - for (i = 0; i < 3 * natmin; ++i) { + for (i = 0; i < natmin3; ++i) { for (j = 0; j < N_new; ++j) { - amat[i + idata][j] = amat_mod[i][j]; + // amat[i + idata][j] = amat_mod[i][j]; + // Transpose the matrix for later use of lapack + amat[natmin3 * ncycle * j + i + idata] = amat_mod[i][j]; } } diff --git a/alm/fitting.h b/alm/fitting.h index e23f82df..e65c3ec9 100644 --- a/alm/fitting.h +++ b/alm/fitting.h @@ -37,9 +37,6 @@ namespace ALM_NS double **&, double **&, const std::string, const std::string); - void calc_matrix_elements_algebraic_constraint(const int, const int, const int, const int, - const int, const int, const int, const int, - double **, double **, double **, double *, double *); #ifdef _VSL VSLStreamStatePtr stream; @@ -52,7 +49,7 @@ namespace ALM_NS int inprim_index(const int); void fit_without_constraints(int, int, double **, double *, double *); - void fit_algebraic_constraints(int, int, double **, double *, + void fit_algebraic_constraints(int, int, double *, double *, double *, double *, const int); void fit_with_constraints(int, int, int, double **, double *, @@ -66,6 +63,10 @@ namespace ALM_NS const int, const int, const int, const int, double **, double **, double **, double *); + void calc_matrix_elements_algebraic_constraint(const int, const int, const int, const int, + const int, const int, const int, const int, + double **, double **, double *, double *, double *); + void fit_bootstrap(int, int, int, int, int, double **, double *, double **, double *); @@ -99,4 +100,3 @@ namespace ALM_NS double *tau, double *work, int *lwork, int *info); } } - diff --git a/analyzer/analyzer.vcxproj b/analyzer/analyzer.vcxproj index af79e099..434195d1 100644 --- a/analyzer/analyzer.vcxproj +++ b/analyzer/analyzer.vcxproj @@ -74,6 +74,7 @@ Level3 Disabled true + $(SolutionDir)include; From d9bf3238fe9c7d20b73fe5024a55fdffc9194844 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 16 Mar 2017 21:35:27 +0900 Subject: [PATCH 08/81] Fixed a bug related to the calc_fstate_k. --- anphon/relaxation.cpp | 9 ++++----- 1 file changed, 4 insertions(+), 5 deletions(-) diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index 593c9a19..1dbbc29a 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -76,11 +76,6 @@ void Relaxation::setup_relaxation() } } - MPI_Bcast(&calc_realpart, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); - MPI_Bcast(&atom_project_mode, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); - MPI_Bcast(&calc_fstate_k, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); - MPI_Bcast(&calc_fstate_omega, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); - if (calc_fstate_omega) sym_permutation = false; if (quartic_mode > 0) { @@ -436,6 +431,10 @@ void Relaxation::setup_mode_analysis() } } MPI_Bcast(&ks_analyze_mode, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); + MPI_Bcast(&calc_realpart, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); + MPI_Bcast(&atom_project_mode, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); + MPI_Bcast(&calc_fstate_k, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); + MPI_Bcast(&calc_fstate_omega, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); unsigned int *kslist_arr; unsigned int nlist; From eedf7fc0f38e70feaaef2478c957784299bd2fd4 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Wed, 10 May 2017 22:42:33 +0900 Subject: [PATCH 09/81] Avoid setting the celldm(1) value when a comment character ('!') appears at the beginning of the line. --- tools/displace.py | 11 ++++++++++- 1 file changed, 10 insertions(+), 1 deletion(-) diff --git a/tools/displace.py b/tools/displace.py index 752d1584..054533fb 100755 --- a/tools/displace.py +++ b/tools/displace.py @@ -488,6 +488,7 @@ def get_system_info(list_in): celldm = [[] for i in range(6)] for i in range(len(entrylist)): + print entrylist[i] if "ibrav" in entrylist[i]: ibrav = int(entrylist[i + 2]) @@ -499,7 +500,15 @@ def get_system_info(list_in): ntyp = int(entrylist[i + 2]) if "celldm(1)" in entrylist[i]: - celldm[0] = float(entrylist[i + 2]) + # Do not assign the value if the comment character '!' + # appears in front of the celldm(1) keyword + has_comment = False + for elem in list_in: + if "celldm(1)" in elem: + has_comment = ('!' == elem.strip().split()[0][0]) + + if not has_comment: + celldm[0] = float(entrylist[i + 2]) if "celldm(2)" in entrylist[i]: celldm[1] = float(entrylist[i + 2]) From 923287e4bd4d8748ac1c73e2989728eb592efa43 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 11 May 2017 16:50:39 +0900 Subject: [PATCH 10/81] Removed print line in displace.py --- tools/displace.py | 1 - 1 file changed, 1 deletion(-) diff --git a/tools/displace.py b/tools/displace.py index 054533fb..586a9662 100755 --- a/tools/displace.py +++ b/tools/displace.py @@ -488,7 +488,6 @@ def get_system_info(list_in): celldm = [[] for i in range(6)] for i in range(len(entrylist)): - print entrylist[i] if "ibrav" in entrylist[i]: ibrav = int(entrylist[i + 2]) From 1ba8e889240040a029070b3b63983cb973eddfff Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 1 Jun 2017 16:28:25 +0900 Subject: [PATCH 11/81] Merged several changes made in the private repo --- anphon/kpoint.cpp | 176 ++++++--- anphon/kpoint.h | 65 ++-- anphon/relaxation.cpp | 865 +++++++++++++++++++++++++----------------- anphon/relaxation.h | 87 +++-- 4 files changed, 713 insertions(+), 480 deletions(-) diff --git a/anphon/kpoint.cpp b/anphon/kpoint.cpp index 23944d2c..ca9f372d 100644 --- a/anphon/kpoint.cpp +++ b/anphon/kpoint.cpp @@ -1,11 +1,11 @@ /* - kpoint.cpp +kpoint.cpp - Copyright (c) 2014, 2015, 2016 Terumasa Tadano +Copyright (c) 2014, 2015, 2016 Terumasa Tadano - This file is distributed under the terms of the MIT license. - Please see the file 'LICENCE.txt' in the root directory - or http://opensource.org/licenses/mit-license.php for information. +This file is distributed under the terms of the MIT license. +Please see the file 'LICENCE.txt' in the root directory +or http://opensource.org/licenses/mit-license.php for information. */ #include "mpi_common.h" @@ -38,7 +38,7 @@ using namespace PHON_NS; -Kpoint::Kpoint(PHON *phon): Pointers(phon) {} +Kpoint::Kpoint(PHON *phon) : Pointers(phon) {} Kpoint::~Kpoint() { @@ -54,10 +54,13 @@ Kpoint::~Kpoint() if (mympi->my_rank == 0) memory->deallocate(kaxis); } } + if (small_group_of_k) + memory->deallocate(small_group_of_k); } void Kpoint::kpoint_setups(std::string mode) { + small_group_of_k = nullptr; symmetry->symmetry_flag = true; unsigned int i, j; @@ -140,7 +143,7 @@ void Kpoint::kpoint_setups(std::string mode) } setup_kpoint_mesh(kpInp, nk, nkx, nky, nkz, xk, - kvec_na, symmetry->symmetry_flag, kpoint_irred_all); + kvec_na, symmetry->symmetry_flag, kpoint_irred_all); nk_reduced = kpoint_irred_all.size(); @@ -179,6 +182,9 @@ void Kpoint::kpoint_setups(std::string mode) kmap_to_irreducible.insert(std::map::value_type(kpoint_irred_all[i][j].knum, i)); } } + // Compute small group of every irreducible k points for later use + memory->allocate(small_group_of_k, nk_reduced); + calc_small_groups_k_irred(small_group_of_k); break; @@ -193,7 +199,7 @@ void Kpoint::kpoint_setups(std::string mode) if (mympi->my_rank == 0) { std::cout << " Number of planes : " << nplanes << std::endl; for (i = 0; i < nplanes; ++i) { - std::cout << " The number of k points in plane " << std::setw(3) << i + 1 << " :" ; + std::cout << " The number of k points in plane " << std::setw(3) << i + 1 << " :"; std::cout << std::setw(8) << kp_planes[i].size() << std::endl; } std::cout << std::endl; @@ -207,9 +213,9 @@ void Kpoint::kpoint_setups(std::string mode) } void Kpoint::setup_kpoint_given(std::vector &kpinfo, - unsigned int &n, - double **&k, - double **&kdirec) + unsigned int &n, + double **&k, + double **&kdirec) { int i, j; double norm; @@ -250,10 +256,10 @@ void Kpoint::setup_kpoint_given(std::vector &kpinfo, } void Kpoint::setup_kpoint_band(std::vector &kpinfo, - unsigned int &n, - double **&xk, - double **&kdirec, - double *&axis) + unsigned int &n, + double **&xk, + double **&kdirec, + double *&axis) { int i, j, k; @@ -362,14 +368,14 @@ void Kpoint::setup_kpoint_band(std::vector &kpinfo, } void PHON_NS::Kpoint::setup_kpoint_mesh(std::vector &kpinfo, - unsigned int &nk, - unsigned int &nkx, - unsigned int &nky, - unsigned int &nkz, - double **&xk, - double **&kdirec, - const bool usesym, - std::vector > &kp_irreducible) + unsigned int &nk, + unsigned int &nkx, + unsigned int &nky, + unsigned int &nkz, + double **&xk, + double **&kdirec, + const bool usesym, + std::vector > &kp_irreducible) { int i, j; unsigned int nk_tmp[3]; @@ -493,7 +499,7 @@ void PHON_NS::Kpoint::mpi_broadcast_kpoint_vector(std::vector *&kp_plane) + std::vector *&kp_plane) { int i, j; int nkp; @@ -533,8 +539,8 @@ void PHON_NS::Kpoint::mpi_broadcast_kplane_vector(const unsigned int nplane, void Kpoint::setup_kpoint_plane(std::vector &kpinfo, - unsigned int &nplane, - std::vector *&kp_plane) + unsigned int &nplane, + std::vector *&kp_plane) { nplane = kpinfo.size(); MPI_Bcast(&nplane, 1, MPI_UNSIGNED, 0, MPI_COMM_WORLD); @@ -561,9 +567,9 @@ void Kpoint::setup_kpoint_plane(std::vector &kpinfo, void Kpoint::gen_kmesh(const bool usesym, - const unsigned int nk_in[3], - double **xk_out, - std::vector > &kplist_out) + const unsigned int nk_in[3], + double **xk_out, + std::vector > &kplist_out) { unsigned int ix, iy, iz; unsigned int i, ik; @@ -603,9 +609,9 @@ void Kpoint::gen_kmesh(const bool usesym, } void Kpoint::reduce_kpoints(const unsigned int nsym, - double **xkr, - const unsigned int nk_in[3], - std::vector > &kplist_out) + double **xkr, + const unsigned int nk_in[3], + std::vector > &kplist_out) { unsigned int ik; unsigned int i, j; @@ -722,8 +728,8 @@ void Kpoint::reduce_kpoints(const unsigned int nsym, } void Kpoint::gen_kpoints_plane(std::vector kplist, - std::vector *kpout, - std::vector *kpout_tri) + std::vector *kpout, + std::vector *kpout_tri) { int i, j; int nplane = kplist.size(); @@ -773,7 +779,7 @@ void Kpoint::gen_kpoints_plane(std::vector kplist, costheta = dprod / std::sqrt(norm1 * norm2); if (std::abs(std::abs(costheta) - 1.0) < eps12) { error->exit("gen_kpoints_plane", - "Two vectors have to be linearly independent with each other."); + "Two vectors have to be linearly independent with each other."); } kp_plane_geometry.push_back(KpointPlaneGeometry(xk0, xk1, xk2, n_in)); @@ -855,8 +861,8 @@ void Kpoint::gen_kpoints_plane(std::vector kplist, } void Kpoint::gen_nkminus(const unsigned int nk, - unsigned int *minus_k, - double **xk_in) + unsigned int *minus_k, + double **xk_in) { unsigned int ik; int ik_minus; @@ -867,7 +873,7 @@ void Kpoint::gen_nkminus(const unsigned int nk, if (ik_minus == -1) error->exit("gen_nkminus", - "-xk doesn't exist on the mesh point."); + "-xk doesn't exist on the mesh point."); if (ik_minus < ik) continue; minus_k[ik] = ik_minus; @@ -876,8 +882,8 @@ void Kpoint::gen_nkminus(const unsigned int nk, } int Kpoint::get_knum(const double kx, - const double ky, - const double kz) + const double ky, + const double kz) { double diff[3]; double dkx = static_cast(nkx); @@ -910,7 +916,7 @@ int Kpoint::get_knum(const double kx, } int Kpoint::get_knum(const double xk[3], - const unsigned int nk[3]) + const unsigned int nk[3]) { int i; double diff[3]; @@ -996,14 +1002,14 @@ bool Kpoint::in_first_BZ(double *xk_in) void Kpoint::generate_irreducible_kmap(int *kequiv, - unsigned int &nk_irreducible, - std::vector &k_irreducible, - const unsigned int n1, - const unsigned int n2, - const unsigned int n3, - double **xk_in, - const int nsymop, - int ***symrot) + unsigned int &nk_irreducible, + std::vector &k_irreducible, + const unsigned int n1, + const unsigned int n2, + const unsigned int n3, + double **xk_in, + const int nsymop, + int ***symrot) { int i, j, k; int isym; @@ -1062,6 +1068,28 @@ void Kpoint::generate_irreducible_kmap(int *kequiv, map_to_irreducible_index.clear(); } +void Kpoint::calc_small_groups_k_irred(std::vector *small_group) +{ + for (int ik = 0; ik < nk_reduced; ++ik) { + small_group[ik] = get_small_group_of_k(kpoint_irred_all[ik][0].knum); + } +} + +std::vector Kpoint::get_small_group_of_k(const int ik) +{ + int isym, ksym; + std::vector small_group; + int i = 0; + small_group.clear(); + for (isym = 0; isym < symmetry->nsym; ++isym) { + ksym = knum_sym(ik, isym); + if (ksym == ik) { + small_group.push_back(isym); + } + } + return small_group; +} + void Kpoint::get_small_group_k(double *xk_in, std::vector &sym_list, double S_avg[3][3]) @@ -1074,7 +1102,7 @@ void Kpoint::get_small_group_k(double *xk_in, sym_list.clear(); for (i = 0; i < 3; ++i) { - for (j = 0; j <3; ++j) { + for (j = 0; j <3; ++j) { S_avg[i][j] = 0.0; } } @@ -1094,18 +1122,18 @@ void Kpoint::get_small_group_k(double *xk_in, rotvec(xk_sym, xk_orig, srot_inv_t); for (i = 0; i < 3; ++i) xk_sym[i] = xk_sym[i] - nint(xk_sym[i]); - + if (std::sqrt(std::pow(xk_sym[0] - xk_orig[0], 2) + std::pow(xk_sym[1] - xk_orig[1], 2) + std::pow(xk_sym[2] - xk_orig[2], 2)) < 1.0e-10) { sym_list.push_back(isym); - for (i = 0; i < 3; ++i) { - for (j = 0; j < 3; ++j) { - S_avg[i][j] += srot_inv_t[i][j]; - } + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + S_avg[i][j] += srot_inv_t[i][j]; } + } } } @@ -1114,4 +1142,40 @@ void Kpoint::get_small_group_k(double *xk_in, S_avg[i][j] /= static_cast(sym_list.size()); } } -} \ No newline at end of file +} + +int Kpoint::knum_sym(const int ik_in, + const int symop_num) +{ + // Returns kpoint index of S(symop_num)*xk[ik_in] + // Works only for gamma-centered mesh calculations + int i, j; + + double srot[3][3]; + double srot_inv[3][3], srot_inv_t[3][3]; + double xk_orig[3], xk_sym[3]; + + if (symop_num < 0 || symop_num >= symmetry->nsym) { + error->exit("knum_sym", "Invalid symop_num"); + } + + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + srot[i][j] = static_cast(symmetry->SymmList[symop_num].rot[i][j]); + } + } + + invmat3(srot_inv, srot); + transpose3(srot_inv_t, srot_inv); + + for (i = 0; i < 3; ++i) xk_orig[i] = xk[ik_in][i]; + + rotvec(xk_sym, xk_orig, srot_inv_t); + for (i = 0; i < 3; ++i) { + xk_sym[i] = xk_sym[i] - nint(xk_sym[i]); + } + + int ret = get_knum(xk_sym[0], xk_sym[1], xk_sym[2]); + + return ret; +} diff --git a/anphon/kpoint.h b/anphon/kpoint.h index 751fa72e..5a720771 100644 --- a/anphon/kpoint.h +++ b/anphon/kpoint.h @@ -1,11 +1,11 @@ /* - kpoint.h +kpoint.h - Copyright (c) 2014 Terumasa Tadano +Copyright (c) 2014 Terumasa Tadano - This file is distributed under the terms of the MIT license. - Please see the file 'LICENCE.txt' in the root directory - or http://opensource.org/licenses/mit-license.php for information. +This file is distributed under the terms of the MIT license. +Please see the file 'LICENCE.txt' in the root directory +or http://opensource.org/licenses/mit-license.php for information. */ #pragma once @@ -70,9 +70,9 @@ namespace PHON_NS KpointPlaneGeometry() {}; KpointPlaneGeometry(double *xk_origin_in, - double *xk_edge1_in, - double *xk_edge2_in, - int *num) + double *xk_edge1_in, + double *xk_edge2_in, + int *num) { for (int i = 0; i < 3; ++i) { xk_origin[i] = xk_origin_in[i]; @@ -118,7 +118,7 @@ namespace PHON_NS } }; - class Kpoint: protected Pointers + class Kpoint : protected Pointers { public: Kpoint(class PHON *); @@ -145,56 +145,59 @@ namespace PHON_NS std::vector *kp_planes_tri; unsigned int nk_reduced; std::map kmap_to_irreducible; + std::vector *small_group_of_k; int get_knum(const double, const double, const double); - int get_knum(const double [3], const unsigned int [3]); + int get_knum(const double[3], const unsigned int[3]); void generate_irreducible_kmap(int *, unsigned int &, - std::vector &, - const unsigned int, const unsigned int, const unsigned int, - double **, const int, int ***); + std::vector &, + const unsigned int, const unsigned int, const unsigned int, + double **, const int, int ***); - void gen_kmesh(const bool, const unsigned int [3], - double **, - std::vector > &); + void gen_kmesh(const bool, const unsigned int[3], + double **, + std::vector > &); void get_small_group_k(double *, std::vector &, double[3][3]); + int knum_sym(const int, const int); private: void setup_kpoint_given(std::vector &, - unsigned int &, - double **&, double **&); + unsigned int &, + double **&, double **&); void setup_kpoint_band(std::vector &, - unsigned int &, - double **&, double **&, double *&); + unsigned int &, + double **&, double **&, double *&); void setup_kpoint_mesh(std::vector &, - unsigned int &, unsigned int &, unsigned int &, unsigned int &, - double **&, double **&, - const bool, - std::vector > &); + unsigned int &, unsigned int &, unsigned int &, unsigned int &, + double **&, double **&, + const bool, + std::vector > &); void setup_kpoint_plane(std::vector &, - unsigned int &, - std::vector *&); + unsigned int &, + std::vector *&); void reduce_kpoints(const unsigned int, double **, - const unsigned int [3], - std::vector > &); + const unsigned int[3], + std::vector > &); void gen_nkminus(const unsigned int, unsigned int *, double **); void gen_kpoints_plane(std::vector, - std::vector *, - std::vector *); + std::vector *, + std::vector *); bool in_first_BZ(double *); void mpi_broadcast_kpoint_vector(std::vector > &); void mpi_broadcast_kplane_vector(const unsigned int, std::vector *&); + void calc_small_groups_k_irred(std::vector *); + std::vector get_small_group_of_k(const int); }; } - diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index 1dbbc29a..99ffd38a 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -4,7 +4,7 @@ relaxation.cpp Copyright (c) 2014, 2015, 2016 Terumasa Tadano This file is distributed under the terms of the MIT license. -Please see the file 'LICENCE.txt' in the root directory +Please see the file 'LICENCE.txt' in the root directory or http://opensource.org/licenses/mit-license.php for information. */ @@ -40,12 +40,14 @@ or http://opensource.org/licenses/mit-license.php for information. using namespace PHON_NS; -Relaxation::Relaxation(PHON *phon): Pointers(phon) +Relaxation::Relaxation(PHON *phon) : Pointers(phon) { im = std::complex(0.0, 1.0); } -Relaxation::~Relaxation() {}; +Relaxation::~Relaxation() +{ +}; void Relaxation::setup_relaxation() { @@ -62,7 +64,6 @@ void Relaxation::setup_relaxation() setup_mode_analysis(); setup_cubic(); - sym_permutation = true; if (ks_analyze_mode) { @@ -95,7 +96,7 @@ void Relaxation::setup_relaxation() if (calc_realpart && integration->ismear != 0) { error->exit("setup_relaxation", - "Sorry. REALPART = 1 can be used only with ISMEAR = 0"); + "Sorry. REALPART = 1 can be used only with ISMEAR = 0"); } dynamical->modify_eigenvectors(); @@ -109,12 +110,9 @@ void Relaxation::setup_relaxation() nk_tmp[1] = kpoint->nky; nk_tmp[2] = kpoint->nkz; store_exponential_for_acceleration(nk_tmp, nk_represent, - exp_phase, exp_phase3); + exp_phase, exp_phase3); } - if (kpoint->kpoint_mode == 2) { - generate_triplet_k(use_triplet_symmetry, sym_permutation); - } if (phon->mode == "RTA") { detect_imaginary_branches(dynamical->eval_phonon); } @@ -158,6 +156,7 @@ void Relaxation::detect_imaginary_branches(double **eval) memory->allocate(is_imaginary, kpoint->nk_reduced, ns); is_anyof_imaginary = false; + for (ik = 0; ik < kpoint->nk_reduced; ++ik) { for (is = 0; is < ns; ++is) { knum = kpoint->kpoint_irred_all[ik][0].knum; @@ -208,8 +207,8 @@ void Relaxation::detect_imaginary_branches(double **eval) } void Relaxation::prepare_relative_vector(std::vector fcs_in, - const unsigned int N, - double ***vec_out) + const unsigned int N, + double ***vec_out) { int i, j, k; int ix, iy, iz; @@ -258,7 +257,7 @@ void Relaxation::prepare_relative_vector(std::vector fcs_in, unsigned int tran_tmp; unsigned int icount = 0; - for (std::vector::const_iterator it = fcs_in.begin(); it != fcs_in.end(); ++it) { + for (std::vector::const_iterator it = fcs_in.cbegin(); it != fcs_in.cend(); ++it) { atm_super.clear(); atm_prim.clear(); @@ -286,7 +285,7 @@ void Relaxation::prepare_relative_vector(std::vector fcs_in, rotvec(vec, vec, mat_convert); for (j = 0; j < 3; ++j) { - // vec_out[j][i][icount] = vec[j]; + // vec_out[j][i][icount] = vec[j]; vec_out[icount][i][j] = vec[j]; } } @@ -296,9 +295,9 @@ void Relaxation::prepare_relative_vector(std::vector fcs_in, } void Relaxation::prepare_group_of_force_constants(std::vector fcs_in, - const unsigned int N, - int &number_of_groups, - std::vector *&fcs_group_out) + const unsigned int N, + int &number_of_groups, + std::vector *&fcs_group_out) { // Find the number of groups which has different evecs. @@ -312,7 +311,7 @@ void Relaxation::prepare_group_of_force_constants(std::vector arr_old.push_back(-1); } - for (std::vector::const_iterator it = fcs_in.begin(); it != fcs_in.end(); ++it) { + for (std::vector::const_iterator it = fcs_in.cbegin(); it != fcs_in.cend(); ++it) { arr_tmp.clear(); @@ -337,7 +336,7 @@ void Relaxation::prepare_group_of_force_constants(std::vector arr_old.push_back(-1); } - for (std::vector::const_iterator it = fcs_in.begin(); it != fcs_in.end(); ++it) { + for (std::vector::const_iterator it = fcs_in.cbegin(); it != fcs_in.cend(); ++it) { arr_tmp.clear(); @@ -373,7 +372,7 @@ void Relaxation::setup_mode_analysis() ifs_ks.open(ks_input.c_str(), std::ios::in); if (!ifs_ks) error->exit("setup_mode_analysis", - "Cannot open file KS_INPUT"); + "Cannot open file KS_INPUT"); unsigned int nlist; double ktmp[3]; @@ -384,7 +383,7 @@ void Relaxation::setup_mode_analysis() if (nlist <= 0) error->exit("setup_mode_analysis", - "First line in KS_INPUT files should be a positive integer."); + "First line in KS_INPUT files should be a positive integer."); if (calc_fstate_k) { kslist_fstate_k.clear(); @@ -395,7 +394,7 @@ void Relaxation::setup_mode_analysis() if (snum_tmp <= 0 || snum_tmp > dynamical->neval) { error->exit("setup_mode_analysis", - "Mode index out of range."); + "Mode index out of range."); } kslist_fstate_k.push_back(KsListMode(ktmp, snum_tmp - 1)); @@ -412,7 +411,7 @@ void Relaxation::setup_mode_analysis() if (knum_tmp == -1) error->exit("setup_mode_analysis", - "Given kpoint does not exist in given k-point grid."); + "Given kpoint does not exist in given k-point grid."); if (snum_tmp <= 0 || snum_tmp > dynamical->neval) { error->exit("setup_mode_analysis", "Mode index out of range."); } @@ -556,7 +555,7 @@ std::complex Relaxation::V3(const unsigned int ks[3]) ++ielem; } - ret += ret_in * vec_tmp; + ret += ret_in * vec_tmp; } } else if (tune_type == 1) { @@ -758,12 +757,12 @@ std::complex Relaxation::V4(const unsigned int ks[4]) std::complex Relaxation::V3_mode(int mode, - double *xk2, - double *xk3, - int is, - int js, - double **eval, - std::complex ***evec) + double *xk2, + double *xk3, + int is, + int js, + double **eval, + std::complex ***evec) { int i, j; int ielem; @@ -811,13 +810,12 @@ std::complex Relaxation::V3_mode(int mode, } - void Relaxation::calc_damping_smearing(const unsigned int N, - double *T, - const double omega, - const unsigned int ik_in, - const unsigned int snum, - double *ret) + double *T, + const double omega, + const unsigned int ik_in, + const unsigned int snum, + double *ret) { // This function returns the imaginary part of phonon self-energy // for the given frequency omega. @@ -849,7 +847,14 @@ void Relaxation::calc_damping_smearing(const unsigned int N, double epsilon = integration->epsilon; - npair_uniq = pair_uniq[ik_in].size(); + std::vector triplet; + + get_unique_triplet_k(ik_in, + use_triplet_symmetry, + sym_permutation, + triplet); + + npair_uniq = triplet.size(); memory->allocate(v3_arr, npair_uniq, ns * ns); memory->allocate(delta_arr, npair_uniq, ns * ns, 2); @@ -859,13 +864,13 @@ void Relaxation::calc_damping_smearing(const unsigned int N, #ifdef _OPENMP #pragma omp parallel for private(multi, arr, k1, k2, is, js, omega_inner) #endif - for (ik = 0; ik < pair_uniq[ik_in].size(); ++ik) { - multi = static_cast(pair_uniq[ik_in][ik].group.size()); + for (ik = 0; ik < npair_uniq; ++ik) { + multi = static_cast(triplet[ik].group.size()); arr[0] = ns * knum_minus + snum; - k1 = pair_uniq[ik_in][ik].group[0].ks[0]; - k2 = pair_uniq[ik_in][ik].group[0].ks[1]; + k1 = triplet[ik].group[0].ks[0]; + k2 = triplet[ik].group[0].ks[1]; for (is = 0; is < ns; ++is) { arr[1] = ns * k1 + is; @@ -904,8 +909,8 @@ void Relaxation::calc_damping_smearing(const unsigned int N, #endif for (ik = 0; ik < npair_uniq; ++ik) { - k1 = pair_uniq[ik_in][ik].group[0].ks[0]; - k2 = pair_uniq[ik_in][ik].group[0].ks[1]; + k1 = triplet[ik].group[0].ks[0]; + k2 = triplet[ik].group[0].ks[1]; for (is = 0; is < ns; ++is) { @@ -931,16 +936,17 @@ void Relaxation::calc_damping_smearing(const unsigned int N, memory->deallocate(v3_arr); memory->deallocate(delta_arr); + triplet.clear(); for (i = 0; i < N; ++i) ret[i] *= pi * std::pow(0.5, 4) / static_cast(nk); } void Relaxation::calc_damping_tetrahedron(const unsigned int N, - double *T, - const double omega, - const unsigned int ik_in, - const unsigned int snum, - double *ret) + double *T, + const double omega, + const unsigned int ik_in, + const unsigned int snum, + double *ret) { // This function returns the imaginary part of phonon self-energy // for the given frequency omega. @@ -974,10 +980,16 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, double **v3_arr; double ***delta_arr; + std::vector triplet; for (i = 0; i < N; ++i) ret[i] = 0.0; - npair_uniq = pair_uniq[ik_in].size(); + get_unique_triplet_k(ik_in, + use_triplet_symmetry, + sym_permutation, + triplet); + + npair_uniq = triplet.size(); memory->allocate(v3_arr, npair_uniq, ns2); memory->allocate(delta_arr, npair_uniq, ns2, 2); @@ -989,12 +1001,14 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, for (i = 0; i < nk; ++i) kmap_identity[i] = i; + #ifdef _OPENMP #pragma omp parallel private(is, js, k1, k2, xk_tmp, energy_tmp, i, weight_tetra, ik, jk, arr) #endif { memory->allocate(energy_tmp, 3, nk); memory->allocate(weight_tetra, 3, nk); + #ifdef _OPENMP #pragma omp for #endif @@ -1017,7 +1031,7 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, for (i = 0; i < 3; ++i) { integration->calc_weight_tetrahedron(nk, kmap_identity, - weight_tetra[i], energy_tmp[i], omega); + weight_tetra[i], energy_tmp[i], omega); } // Loop for irreducible k points @@ -1026,16 +1040,16 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, delta_arr[ik][ib][0] = 0.0; delta_arr[ik][ib][1] = 0.0; - for (i = 0; i < pair_uniq[ik_in][ik].group.size(); ++i) { - jk = pair_uniq[ik_in][ik].group[i].ks[0]; + for (i = 0; i < triplet[ik].group.size(); ++i) { + jk = triplet[ik].group[i].ks[0]; delta_arr[ik][ib][0] += weight_tetra[0][jk]; delta_arr[ik][ib][1] += weight_tetra[1][jk] - weight_tetra[2][jk]; } - + // Calculate the matrix element V3 only when the weight is nonzero. if (delta_arr[ik][ib][0] > 0.0 || std::abs(delta_arr[ik][ib][1]) > 0.0) { - k1 = pair_uniq[ik_in][ik].group[0].ks[0]; - k2 = pair_uniq[ik_in][ik].group[0].ks[1]; + k1 = triplet[ik].group[0].ks[0]; + k2 = triplet[ik].group[0].ks[1]; arr[0] = ns * knum_minus + snum; arr[1] = ns * k1 + is; @@ -1052,7 +1066,6 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, memory->deallocate(weight_tetra); } - for (i = 0; i < N; ++i) { T_tmp = T[i]; ret_tmp = 0.0; @@ -1061,8 +1074,8 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, #endif for (ik = 0; ik < npair_uniq; ++ik) { - k1 = pair_uniq[ik_in][ik].group[0].ks[0]; - k2 = pair_uniq[ik_in][ik].group[0].ks[1]; + k1 = triplet[ik].group[0].ks[0]; + k2 = triplet[ik].group[0].ks[1]; for (is = 0; is < ns; ++is) { @@ -1095,13 +1108,13 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, - double *T, - const double omega0, - const unsigned int M, - const double *omega, - const unsigned int ik_in, - const unsigned int snum, - double **ret) + double *T, + const double omega0, + const unsigned int M, + const double *omega, + const unsigned int ik_in, + const unsigned int snum, + double **ret) { int i, j, ik; @@ -1120,6 +1133,14 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, double epsilon = integration->epsilon; + std::vector triplet; + + get_unique_triplet_k(ik_in, + use_triplet_symmetry, + sym_permutation, + triplet); + + memory->allocate(ret_mpi, N, M); for (i = 0; i < N; ++i) { @@ -1128,16 +1149,15 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, } } - for (ik = mympi->my_rank; ik < pair_uniq[ik_in].size(); ik += mympi->nprocs) { + for (ik = mympi->my_rank; ik < triplet.size(); ik += mympi->nprocs) { - multi = static_cast(pair_uniq[ik_in][ik].group.size()); + multi = static_cast(triplet[ik].group.size()); knum = kpoint->kpoint_irred_all[ik_in][0].knum; knum_minus = kpoint->knum_minus[knum]; arr[0] = ns * knum_minus + snum; - - k1 = pair_uniq[ik_in][ik].group[0].ks[0]; - k2 = pair_uniq[ik_in][ik].group[0].ks[1]; + k1 = triplet[ik].group[0].ks[0]; + k2 = triplet[ik].group[0].ks[1]; for (is = 0; is < ns; ++is) { for (js = 0; js < ns; ++js) { @@ -1198,6 +1218,7 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, MPI_Reduce(&ret_mpi[0][0], &ret[0][0], N * M, MPI_DOUBLE, MPI_SUM, 0, MPI_COMM_WORLD); memory->deallocate(ret_mpi); + triplet.clear(); } @@ -1232,6 +1253,7 @@ void Relaxation::perform_mode_analysis() int ik_irred; unsigned int nk_size; unsigned int ib, is, js, k1, k2; + std::vector triplet; for (i = 0; i < kslist.size(); ++i) { knum = kslist[i] / ns; @@ -1254,7 +1276,12 @@ void Relaxation::perform_mode_analysis() } ik_irred = kpoint->kmap_to_irreducible[knum]; - nk_size = pair_uniq[ik_irred].size(); + + get_unique_triplet_k(ik_irred, + use_triplet_symmetry, + sym_permutation, + triplet); + nk_size = triplet.size(); memory->allocate(v3norm, nk_size, ns * ns); @@ -1266,7 +1293,7 @@ void Relaxation::perform_mode_analysis() ofs_V3.open(file_V3.c_str(), std::ios::out); if (!ofs_V3) error->exit("perform_mode_analysis", - "Cannot open file file_V3"); + "Cannot open file file_V3"); ofs_V3 << "# xk = "; @@ -1282,8 +1309,8 @@ void Relaxation::perform_mode_analysis() for (j = 0; j < nk_size; ++j) { - k1 = pair_uniq[ik_irred][j].group[0].ks[0]; - k2 = pair_uniq[ik_irred][j].group[0].ks[1]; + k1 = triplet[j].group[0].ks[0]; + k2 = triplet[j].group[0].ks[1]; ib = 0; @@ -1319,6 +1346,112 @@ void Relaxation::perform_mode_analysis() print_frequency_resolved_final_state(NT, T_arr); + } else if (spectral_func) { + + int ik_irred, iomega, iT; + double **self3_imag, **self3_real; + std::string file_self; + std::ofstream ofs_self; + double *omega_array; + double Omega_min = dos->emin; + double Omega_max = dos->emax; + double delta_omega = dos->delta_e; + double T_now, omega2[2]; + + int nomega = static_cast((Omega_max - Omega_min) / delta_omega) + 1; + + memory->allocate(omega_array, nomega); + memory->allocate(self3_imag, NT, nomega); + memory->allocate(self3_real, NT, nomega); + + for (i = 0; i < nomega; ++i) { + omega_array[i] = Omega_min + delta_omega * static_cast(i); + omega_array[i] *= time_ry / Hz_to_kayser; + } + + for (i = 0; i < relaxation->kslist.size(); ++i) { + knum = relaxation->kslist[i] / ns; + snum = relaxation->kslist[i] % ns; + ik_irred = kpoint->kmap_to_irreducible[knum]; + + if (mympi->my_rank == 0) { + std::cout << std::endl; + std::cout << " SELF_W = 1: Calculate bubble selfenergy with frequency dependency" << std::endl; + std::cout << " for given " << kslist.size() << " modes." << std::endl; + std::cout << std::endl; + std::cout << " Number : " << std::setw(5) << i + 1 << std::endl; + std::cout << " Phonon at k = ("; + for (j = 0; j < 3; ++j) { + std::cout << std::setw(10) << std::fixed << kpoint->xk[knum][j]; + if (j < 2) std::cout << ","; + } + std::cout << ")" << std::endl; + std::cout << " Mode index = " << std::setw(5) << snum + 1 << std::endl; + + file_self = input->job_title + ".Self." + boost::lexical_cast(i + 1); + ofs_self.open(file_self.c_str(), std::ios::out); + if (!ofs_self) error->exit("perform_mode_analysis", "Cannot open file file_shift"); + + ofs_self << "# xk = "; + + for (j = 0; j < 3; ++j) { + ofs_self << std::setw(15) << kpoint->xk[knum][j]; + } + ofs_self << std::endl; + ofs_self << "# mode = " << snum + 1 << std::endl; + ofs_self << "## T[K], Freq (cm^-1), omega (cm^-1), Self.real (cm^-1), Self.imag (cm^-1)"; + ofs_self << std::endl; + } + + for (iT = 0; iT < NT; ++iT) { + T_now = T_arr[iT]; + omega = dynamical->eval_phonon[knum][snum]; + + if (mympi->my_rank == 0) { + std::cout << " Temperature (K) : " << std::setw(15) << T_now << std::endl; + std::cout << " Frequency (cm^-1) : " << std::setw(15) << writes->in_kayser(omega) << std::endl; + } + + calc_self3omega_tetrahedron(T_now, + dynamical->eval_phonon, + dynamical->evec_phonon, + ik_irred, + snum, + nomega, + omega_array, + self3_imag[iT]); + + // Calculate real part of the self-energy by Kramers-Kronig relation + for (iomega = 0; iomega < nomega; ++iomega) { + double self_tmp = 0.0; + omega2[0] = omega_array[iomega] * omega_array[iomega]; + for (int jomega = 0; jomega < nomega; ++jomega) { + if (jomega == iomega) continue; + omega2[1] = omega_array[jomega] * omega_array[jomega]; + self_tmp += omega_array[jomega] * self3_imag[iT][jomega] / (omega2[1] - omega2[0]); + } + self3_real[iT][iomega] = 2.0 * delta_omega * time_ry * self_tmp / (pi * Hz_to_kayser); + } + + if (mympi->my_rank == 0) { + + for (iomega = 0; iomega < nomega; ++iomega) { + ofs_self << std::setw(10) << T_now << std::setw(15) << writes->in_kayser(omega); + ofs_self << std::setw(10) << writes->in_kayser(omega_array[iomega]) + << std::setw(15) << writes->in_kayser(self3_real[iT][iomega]) + << std::setw(15) << writes->in_kayser(self3_imag[iT][iomega]) << std::endl; + } + ofs_self << std::endl; + } + + } + if (mympi->my_rank == 0) ofs_self.close(); + } + + memory->deallocate(omega_array); + memory->deallocate(self3_imag); + memory->deallocate(self3_real); + } else { double *damping_a; @@ -1393,7 +1526,8 @@ void Relaxation::perform_mode_analysis() if (integration->ismear == -1) { calc_damping_tetrahedron(NT, T_arr, omega, ik_irred, snum, damping_a); } else { - calc_damping_smearing(NT, T_arr, omega, ik_irred, snum, damping_a); + selfenergy->selfenergy_a(NT, T_arr, omega, knum, snum, self_a); + for (j = 0; j < NT; ++j) damping_a[j] = self_a[j].imag(); } if (quartic_mode == 2) { selfenergy->selfenergy_c(NT, T_arr, omega, knum, snum, self_c); @@ -1411,7 +1545,7 @@ void Relaxation::perform_mode_analysis() ofs_linewidth.open(file_linewidth.c_str(), std::ios::out); if (!ofs_linewidth) error->exit("perform_mode_analysis", - "Cannot open file file_linewidth"); + "Cannot open file file_linewidth"); ofs_linewidth << "# xk = "; @@ -1452,7 +1586,7 @@ void Relaxation::perform_mode_analysis() if (calc_realpart) { selfenergy->selfenergy_tadpole(NT, T_arr, omega, knum, snum, self_tadpole); - selfenergy->selfenergy_a(NT, T_arr, omega, knum, snum, self_a); + // selfenergy->selfenergy_a(NT, T_arr, omega, knum, snum, self_a); if (quartic_mode == 1) { selfenergy->selfenergy_b(NT, T_arr, omega, knum, snum, self_b); @@ -1464,7 +1598,7 @@ void Relaxation::perform_mode_analysis() ofs_shift.open(file_shift.c_str(), std::ios::out); if (!ofs_shift) error->exit("perform_mode_analysis", - "Cannot open file file_shift"); + "Cannot open file file_shift"); ofs_shift << "# xk = "; @@ -1523,7 +1657,7 @@ void Relaxation::perform_mode_analysis() } void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, - double *T_arr) + double *T_arr) { int i, j; unsigned int knum, snum; @@ -1549,7 +1683,7 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, if (integration->ismear == -1) { error->exit("print_frequency_resolved_final_state", - "Sorry, ISMEAR=-1 cannot be used with FSTATE_W = 1"); + "Sorry, ISMEAR=-1 cannot be used with FSTATE_W = 1"); } } @@ -1574,8 +1708,8 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, } calc_frequency_resolved_final_state(NT, T_arr, omega0, dos->n_energy, - freq_array, kpoint->kmap_to_irreducible[knum], - snum, gamma_final); + freq_array, kpoint->kmap_to_irreducible[knum], + snum, gamma_final); if (mympi->my_rank == 0) { @@ -1583,7 +1717,7 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, ofs_omega.open(file_omega.c_str(), std::ios::out); if (!ofs_omega) error->exit("print_frequency_resolved_final_state", - "Cannot open file file_omega"); + "Cannot open file file_omega"); ofs_omega << "# xk = "; @@ -1609,7 +1743,7 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, ofs_omega << std::setw(10) << omega; for (j = 0; j < NT; ++j) ofs_omega << std::setw(15) - << writes->in_kayser(gamma_final[j][ienergy]); + << writes->in_kayser(gamma_final[j][ienergy]); ofs_omega << std::endl; } @@ -1623,8 +1757,8 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, } void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, - double *T_arr, - double epsilon) + double *T_arr, + double epsilon) { int i, j, k, l, m; int iT; @@ -1676,7 +1810,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, double omega_sum[3]; double frac; int knum_triangle[3]; - std::vector > ***kplist_conserved; + std::vector> ***kplist_conserved; std::vector ***kplist_for_target_mode; std::vector xk_vec; double xk_norm[3], xk_tmp[3]; @@ -1755,7 +1889,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (j = 0; j < nk_plane; ++j) { dynamical->eval_k(xk_plane[j], kvec_plane[j], - fcs_phonon->fc2_ext, eval[j], evec[0], false); + fcs_phonon->fc2_ext, eval[j], evec[0], false); for (k = 0; k < ns; ++k) { eval[j][k] = dynamical->freq(eval[j][k]); } @@ -1807,7 +1941,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (k = 0; k < nk_plane; ++k) { dynamical->eval_k(xk_plane2[k], kvec_plane[k], - fcs_phonon->fc2_ext, eval2[k], evec[0], false); + fcs_phonon->fc2_ext, eval2[k], evec[0], false); for (l = 0; l < ns; ++l) { eval2[k][l] = dynamical->freq(eval2[k][l]); } @@ -1815,8 +1949,8 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, // Find a list of k points which satisfy the energy conservation - for (std::vector::const_iterator it = kpoint->kp_planes_tri[i].begin(); - it != kpoint->kp_planes_tri[i].end(); ++it) { + for (std::vector::const_iterator it = kpoint->kp_planes_tri[i].cbegin(); + it != kpoint->kp_planes_tri[i].cend(); ++it) { // K point indexes for each triangle for (k = 0; k < 3; ++k) knum_triangle[k] = (*it).knum[k]; @@ -1838,7 +1972,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, if (omega_sum[0] * omega_sum[1] < 0.0) { xk_vec.clear(); - frac = - omega_sum[0] / (omega_sum[1] - omega_sum[0]); + frac = -omega_sum[0] / (omega_sum[1] - omega_sum[0]); for (k = 0; k < 3; ++k) { xk_vec.push_back((1.0 - frac) * xk_plane[knum_triangle[0]][k] @@ -1850,7 +1984,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, if (omega_sum[0] * omega_sum[2] < 0.0) { xk_vec.clear(); - frac = - omega_sum[0] / (omega_sum[2] - omega_sum[0]); + frac = -omega_sum[0] / (omega_sum[2] - omega_sum[0]); for (k = 0; k < 3; ++k) { xk_vec.push_back((1.0 - frac) * xk_plane[knum_triangle[0]][k] @@ -1862,7 +1996,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, if (omega_sum[1] * omega_sum[2] < 0.0) { xk_vec.clear(); - frac = - omega_sum[1] / (omega_sum[2] - omega_sum[1]); + frac = -omega_sum[1] / (omega_sum[2] - omega_sum[1]); for (k = 0; k < 3; ++k) { xk_vec.push_back((1.0 - frac) * xk_plane[knum_triangle[1]][k] @@ -1885,7 +2019,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, if (omega_sum[0] * omega_sum[1] < 0.0) { xk_vec.clear(); - frac = - omega_sum[0] / (omega_sum[1] - omega_sum[0]); + frac = -omega_sum[0] / (omega_sum[1] - omega_sum[0]); for (k = 0; k < 3; ++k) { xk_vec.push_back((1.0 - frac) * xk_plane[knum_triangle[0]][k] @@ -1897,7 +2031,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, if (omega_sum[0] * omega_sum[2] < 0.0) { xk_vec.clear(); - frac = - omega_sum[0] / (omega_sum[2] - omega_sum[0]); + frac = -omega_sum[0] / (omega_sum[2] - omega_sum[0]); for (k = 0; k < 3; ++k) { xk_vec.push_back((1.0 - frac) * xk_plane[knum_triangle[0]][k] @@ -1909,7 +2043,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, if (omega_sum[1] * omega_sum[2] < 0.0) { xk_vec.clear(); - frac = - omega_sum[1] / (omega_sum[2] - omega_sum[1]); + frac = -omega_sum[1] / (omega_sum[2] - omega_sum[1]); for (k = 0; k < 3; ++k) { xk_vec.push_back((1.0 - frac) * xk_plane[knum_triangle[1]][k] @@ -1925,7 +2059,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (js = 0; js < ns; ++js) { for (std::vector >::const_iterator it2 = kplist_conserved[is][js][0].begin(); - it2 != kplist_conserved[is][js][0].end(); ++it2) { + it2 != kplist_conserved[is][js][0].end(); ++it2) { for (k = 0; k < 3; ++k) { xk_tmp[k] = (*it2)[k]; @@ -1942,13 +2076,13 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, kplist_for_target_mode[is][js][j].push_back( KpointListWithCoordinate(*it2, - std::cos(theta + theta_ref) * std::sqrt(norm1), - std::sin(theta + theta_ref) * std::sqrt(norm1), - i, 0)); + std::cos(theta + theta_ref) * std::sqrt(norm1), + std::sin(theta + theta_ref) * std::sqrt(norm1), + i, 0)); } for (std::vector >::const_iterator it2 = kplist_conserved[is][js][1].begin(); - it2 != kplist_conserved[is][js][1].end(); ++it2) { + it2 != kplist_conserved[is][js][1].end(); ++it2) { for (k = 0; k < 3; ++k) { xk_tmp[k] = (*it2)[k]; @@ -1965,9 +2099,9 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, kplist_for_target_mode[is][js][j].push_back( KpointListWithCoordinate(*it2, - std::cos(theta + theta_ref) * std::sqrt(norm1), - std::sin(theta + theta_ref) * std::sqrt(norm1), - i, 1)); + std::cos(theta + theta_ref) * std::sqrt(norm1), + std::sin(theta + theta_ref) * std::sqrt(norm1), + i, 1)); } kplist_conserved[is][js][0].clear(); @@ -2186,7 +2320,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, ofs_mode_tau.open(file_mode_tau.c_str(), std::ios::out); if (!ofs_mode_tau) error->exit("compute_mode_tau", - "Cannot open file file_mode_tau"); + "Cannot open file file_mode_tau"); ofs_mode_tau << "## Momentum-resolved final state amplitude" << std::endl; @@ -2212,176 +2346,10 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, memory->deallocate(kplist_for_target_mode); memory->deallocate(final_state_xy); memory->deallocate(symop_k); - - /* - for (i = 0; i < kslist_fstate_k.size(); ++i) { - - for (j = 0; j < 3; ++j) xk1[j] = -kslist_fstate_k[i].xk[j]; - mode = kslist_fstate_k[i].nmode; - for (j = 0; j < 3; ++j) kvec[j] = dynamical->fold(xk1[j]); - rotvec(kvec, kvec, system->rlavec_p, 'T'); - norm = std::sqrt(kvec[0] * kvec[0] + kvec[1] * kvec[1] + kvec[2] * kvec[2]); - - if (norm > eps) for (j = 0; j < 3; ++j) kvec[j] /= norm; - for (j = 0; j < 3; ++j) xk1[j] = dynamical->fold(xk1[j]); - - dynamical->eval_k(xk1, kvec, fcs_phonon->fc2_ext, eval[0], evec[0], true); - for (j = 0; j < ns; ++j) eval[0][j] = dynamical->freq(eval[0][j]); - - if (mympi->my_rank == 0) { - std::cout << " Number : " << std::setw(5) << i + 1 << std::endl; - std::cout << " Phonon at k = ("; - for (j = 0; j < 3; ++j) { - std::cout << std::setw(10) << std::fixed << kslist_fstate_k[i].xk[j]; - if (j < 2) std::cout << ","; - } - std::cout << ")" << std::endl; - std::cout << " Mode index = " << std::setw(5) << mode + 1 << std::endl; - std::cout << " Frequency (cm^-1) : " << std::setw(15) << writes->in_kayser(eval[0][mode]) << std::endl; - } - - for (j = 0; j < kpoint->nplanes; ++j) { - - nklist = kpoint->kp_planes[j].size(); - - memory->allocate(gamma_k, nklist, NT); - memory->allocate(gamma_k_mpi, nklist, NT); - - for (k = 0; k < nklist; ++k) { - for (l = 0; l < NT; ++l) { - gamma_k[k][l] = 0.0; - gamma_k_mpi[k][l] = 0.0; - } - } - - for (k = mympi->my_rank; k < nklist; k += mympi->nprocs) { - - for (l = 0; l < 3; ++l) xk2[l] = dynamical->fold(kpoint->kp_planes[j][k].k[l]); - for (l = 0; l < 3; ++l) xk3[l] = dynamical->fold(-xk1[l]-xk2[l]); - - for (l = 0; l < 3; ++l) kvec[l] = xk2[l]; - rotvec(kvec, kvec, system->rlavec_p, 'T'); - norm = std::sqrt(kvec[0] * kvec[0] + kvec[1] * kvec[1] + kvec[2] * kvec[2]); - - if (norm > eps) for (l = 0; l < 3; ++l) kvec[l] /= norm; - - dynamical->eval_k(xk2, kvec, fcs_phonon->fc2_ext, eval[1], evec[1], true); - - for (l = 0; l < 3; ++l) kvec[l] = xk3[l]; - rotvec(kvec, kvec, system->rlavec_p, 'T'); - norm = std::sqrt(kvec[0] * kvec[0] + kvec[1] * kvec[1] + kvec[2] * kvec[2]); - - if (norm > eps) for (l = 0; l < 3; ++l) kvec[l] /= norm; - - dynamical->eval_k(xk3, kvec, fcs_phonon->fc2_ext, eval[2], evec[2], true); - - for (l = 0; l < ns; ++l) { - eval[1][l] = dynamical->freq(eval[1][l]); - eval[2][l] = dynamical->freq(eval[2][l]); - } - - for (is = 0; is < ns; ++is) { - for (js = 0; js < ns; ++js) { - // V3norm = std::norm(V3_mode(mode, xk2, xk3, is, js, eval, evec)); - V3norm = 1.0; - - if (integration->ismear == 0) { - delta_tmp[0] = delta_lorentz(eval[0][mode] - eval[1][is] - eval[2][js], epsilon) - - delta_lorentz(eval[0][mode] + eval[1][is] + eval[2][js], epsilon); - delta_tmp[1] = delta_lorentz(eval[0][mode] + eval[1][is] - eval[2][js], epsilon) - - delta_lorentz(eval[0][mode] - eval[1][is] + eval[2][js], epsilon); - } else { - delta_tmp[0] = delta_gauss(eval[0][mode] - eval[1][is] - eval[2][js], epsilon) - - delta_gauss(eval[0][mode] + eval[1][is] + eval[2][js], epsilon); - delta_tmp[1] = delta_gauss(eval[0][mode] + eval[1][is] - eval[2][js], epsilon) - - delta_gauss(eval[0][mode] - eval[1][is] + eval[2][js], epsilon); - } - - for (iT = 0; iT < NT; ++iT) { - T_tmp = T_arr[iT]; - - f1 = phonon_thermodynamics->fB(eval[1][is], T_tmp); - f2 = phonon_thermodynamics->fB(eval[2][js], T_tmp); - n1 = f1 + f2 + 1.0; - n2 = f1 - f2; - - gamma_k_mpi[k][iT] += V3norm * (n1 * delta_tmp[0] + n2 * delta_tmp[1]); - } - } - } - for (iT = 0; iT < NT; ++iT) gamma_k_mpi[k][iT] *= pi * std::pow(0.5, 4); - } - - MPI_Reduce(&gamma_k_mpi[0][0], &gamma_k[0][0], NT*nklist, MPI_DOUBLE, MPI_SUM, 0, MPI_COMM_WORLD); - - if (mympi->my_rank == 0) { - - file_mode_tau = input->job_title + ".fk." + boost::lexical_cast(i + 1); - ofs_mode_tau.open(file_mode_tau.c_str(), std::ios::out); - if (!ofs_mode_tau) error->exit("compute_mode_tau", "Cannot open file file_mode_tau"); - - ofs_mode_tau << "## Momentum-resolved final state amplitude" << std::endl; - - ofs_mode_tau << "# " << "Gamma at "; - for (l = 0; l < 3; ++l) ofs_mode_tau << std::setw(10) << -xk1[l]; - ofs_mode_tau << " , mode = " << mode + 1 << std::endl; - - for (iT = 0; iT < NT; ++iT) { - ofs_mode_tau << "# T = " << std::setw(10) << T_arr[iT] << std::endl; - ofs_mode_tau << "# Plane = " << std::setw(5) << j + 1 << std::endl; - for (k = 0; k < nklist; ++k) { - ofs_mode_tau << std::setw(5) << kpoint->kp_planes[j][k].n[0]; - ofs_mode_tau << std::setw(5) << kpoint->kp_planes[j][k].n[1]; - ofs_mode_tau << std::setw(15) << gamma_k[k][iT] << std::endl; - } - } - - ofs_mode_tau.close(); - std::cout << " The result is saved in " << file_mode_tau << std::endl; - std::cout << std::endl; - } - - memory->deallocate(gamma_k); - memory->deallocate(gamma_k_mpi); - } - } - */ memory->deallocate(eval); memory->deallocate(evec); } -int Relaxation::knum_sym(const int nk_in, - const int symop_num) -{ - int i, j; - double srot[3][3]; - double srot_inv[3][3], srot_inv_t[3][3]; - double xk_orig[3], xk_sym[3]; - - if (symop_num < 0 || symop_num >= symmetry->nsym) { - error->exit("knum_sym", "Invalid symop_num"); - } - - for (i = 0; i < 3; ++i) { - for (j = 0; j < 3; ++j) { - srot[i][j] = static_cast(symmetry->SymmList[symop_num].rot[i][j]); - } - } - - invmat3(srot_inv, srot); - transpose3(srot_inv_t, srot_inv); - - for (i = 0; i < 3; ++i) xk_orig[i] = kpoint->xk[nk_in][i]; - - rotvec(xk_sym, xk_orig, srot_inv_t); - for (i = 0; i < 3; ++i) { - xk_sym[i] = xk_sym[i] - nint(xk_sym[i]); - } - - int ret = kpoint->get_knum(xk_sym[0], xk_sym[1], xk_sym[2]); - - return ret; -} bool Relaxation::is_proper(const int isym) { @@ -2429,103 +2397,75 @@ bool Relaxation::is_symmorphic(const int isym) return ret; } -void Relaxation::generate_triplet_k(const bool use_triplet_symmetry, - const bool use_permutation_symmetry) +void Relaxation::get_unique_triplet_k(const int ik, + const bool use_triplet_symmetry, + const bool use_permutation_symmetry, + std::vector &triplet) { - int i, j; - int *num_group_k; - int **symmetry_group_k; - - int knum, isym, ksym; - int ik1, ik2; - int ks_in[2], tmp; - double xk[3], xk1[3], xk2[3]; - + int i, ik1, ik2, isym; + int num_group_k, tmp; + int ks_in[2]; + int knum = kpoint->kpoint_irred_all[ik][0].knum; bool *flag_found; - std::vector kslist; + double xk[3], xk1[3], xk2[3]; - memory->allocate(num_group_k, kpoint->nk_reduced); - memory->allocate(symmetry_group_k, kpoint->nk_reduced, symmetry->nsym); - memory->allocate(pair_uniq, kpoint->nk_reduced); memory->allocate(flag_found, kpoint->nk); - for (i = 0; i < kpoint->nk_reduced; ++i) { - - knum = kpoint->kpoint_irred_all[i][0].knum; - - if (use_triplet_symmetry) { - - num_group_k[i] = 0; - j = 0; - - for (isym = 0; isym < symmetry->nsym; ++isym) { - - ksym = knum_sym(knum, isym); - if (ksym == knum) { - num_group_k[i] += 1; - symmetry_group_k[i][j++] = isym; - } - } - } else { - num_group_k[i] = 1; - symmetry_group_k[i][0] = 0; // Identity matrix - } - - for (j = 0; j < 3; ++j) xk[j] = kpoint->xk[knum][j]; - - for (j = 0; j < kpoint->nk; ++j) flag_found[j] = false; - - pair_uniq[i].clear(); + if (use_triplet_symmetry) { + num_group_k = kpoint->small_group_of_k[ik].size(); + } else { + num_group_k = 1; + } - for (ik1 = 0; ik1 < nk; ++ik1) { + for (i = 0; i < 3; ++i) xk[i] = kpoint->xk[knum][i]; + for (i = 0; i < kpoint->nk; ++i) flag_found[i] = false; - for (j = 0; j < 3; ++j) xk1[j] = kpoint->xk[ik1][j]; - for (j = 0; j < 3; ++j) xk2[j] = xk[j] - xk1[j]; + triplet.clear(); - ik2 = kpoint->get_knum(xk2[0], xk2[1], xk2[2]); + for (ik1 = 0; ik1 < nk; ++ik1) { - kslist.clear(); + for (i = 0; i < 3; ++i) xk1[i] = kpoint->xk[ik1][i]; + for (i = 0; i < 3; ++i) xk2[i] = xk[i] - xk1[i]; - if (ik1 > ik2 && use_permutation_symmetry) continue; + ik2 = kpoint->get_knum(xk2[0], xk2[1], xk2[2]); - for (isym = 0; isym < num_group_k[i]; ++isym) { + kslist.clear(); - ks_in[0] = knum_sym(ik1, symmetry_group_k[i][isym]); - ks_in[1] = knum_sym(ik2, symmetry_group_k[i][isym]); + if (ik1 > ik2 && use_permutation_symmetry) continue; - if (!flag_found[ks_in[0]]) { - kslist.push_back(KsList(2, ks_in, symmetry_group_k[i][isym])); - flag_found[ks_in[0]] = true; - } + // Add symmety-connected triplets to kslist + for (isym = 0; isym < num_group_k; ++isym) { - if (ks_in[0] != ks_in[1] && use_permutation_symmetry) { - tmp = ks_in[0]; - ks_in[0] = ks_in[1]; - ks_in[1] = tmp; + ks_in[0] = kpoint->knum_sym(ik1, kpoint->small_group_of_k[ik][isym]); + ks_in[1] = kpoint->knum_sym(ik2, kpoint->small_group_of_k[ik][isym]); - if (!flag_found[ks_in[0]]) { - kslist.push_back(KsList(2, ks_in, symmetry_group_k[i][isym])); - flag_found[ks_in[0]] = true; - } - } + if (!flag_found[ks_in[0]]) { + kslist.push_back(KsList(2, ks_in, kpoint->small_group_of_k[ik][isym])); + flag_found[ks_in[0]] = true; } - if (kslist.size() > 0) { - pair_uniq[i].push_back(kslist); + if (ks_in[0] != ks_in[1] && use_permutation_symmetry && (!flag_found[ks_in[1]])) { + tmp = ks_in[0]; + ks_in[0] = ks_in[1]; + ks_in[1] = tmp; + + kslist.push_back(KsList(2, ks_in, kpoint->small_group_of_k[ik][isym])); + flag_found[ks_in[0]] = true; } } + if (kslist.size() > 0) { + triplet.push_back(kslist); + } } - memory->deallocate(num_group_k); - memory->deallocate(symmetry_group_k); memory->deallocate(flag_found); } void Relaxation::calc_V3norm2(const unsigned int ik_in, - const unsigned int snum, - double **ret) + const unsigned int snum, + double **ret) { int ib; unsigned int ik; @@ -2537,9 +2477,15 @@ void Relaxation::calc_V3norm2(const unsigned int ik_in, int ns2 = ns * ns; double factor = std::pow(0.5, 3) * std::pow(Hz_to_kayser / time_ry, 2); + std::vector triplet; knum = kpoint->kpoint_irred_all[ik_in][0].knum; knum_minus = kpoint->knum_minus[knum]; + + get_unique_triplet_k(ik_in, + use_triplet_symmetry, + sym_permutation, + triplet); #ifdef _OPENMP #pragma omp parallel for private(is, js, ik, k1, k2, arr) #endif @@ -2547,10 +2493,10 @@ void Relaxation::calc_V3norm2(const unsigned int ik_in, is = ib / ns; js = ib % ns; - for (ik = 0; ik < pair_uniq[ik_in].size(); ++ik) { + for (ik = 0; ik < triplet.size(); ++ik) { - k1 = pair_uniq[ik_in][ik].group[0].ks[0]; - k2 = pair_uniq[ik_in][ik].group[0].ks[1]; + k1 = triplet[ik].group[0].ks[0]; + k2 = triplet[ik].group[0].ks[1]; arr[0] = ns * knum_minus + snum; arr[1] = ns * k1 + is; @@ -2569,11 +2515,11 @@ void Relaxation::setup_cubic() // Sort force_constant[1] using the operator defined in fcs_phonons.h // This sorting is necessary. std::sort(fcs_phonon->force_constant_with_cell[1].begin(), - fcs_phonon->force_constant_with_cell[1].end()); + fcs_phonon->force_constant_with_cell[1].end()); prepare_group_of_force_constants(fcs_phonon->force_constant_with_cell[1], - 3, ngroup, fcs_group); + 3, ngroup, fcs_group); - memory->allocate(vec_for_v3,fcs_phonon->force_constant_with_cell[1].size(), 2, 3); + memory->allocate(vec_for_v3, fcs_phonon->force_constant_with_cell[1].size(), 2, 3); memory->allocate(invmass_for_v3, ngroup); memory->allocate(evec_index, ngroup, 3); @@ -2606,9 +2552,9 @@ void Relaxation::setup_quartic() int i, j, k; double *invsqrt_mass_p; std::sort(fcs_phonon->force_constant_with_cell[2].begin(), - fcs_phonon->force_constant_with_cell[2].end()); + fcs_phonon->force_constant_with_cell[2].end()); prepare_group_of_force_constants(fcs_phonon->force_constant_with_cell[2], - 4, ngroup2, fcs_group2); + 4, ngroup2, fcs_group2); memory->allocate(vec_for_v4, fcs_phonon->force_constant_with_cell[2].size(), 3, 3); @@ -2640,9 +2586,9 @@ void Relaxation::setup_quartic() } void Relaxation::store_exponential_for_acceleration(const int nk_in[3], - int &nkrep_out, - std::complex *exp_out, - std::complex ***exp3_out) + int &nkrep_out, + std::complex *exp_out, + std::complex ***exp3_out) { // For accelerating function V3 and V4 by avoiding continual call of std::exp. @@ -2711,9 +2657,9 @@ void Relaxation::store_exponential_for_acceleration(const int nk_in[3], double phase[3]; memory->allocate(exp_phase3, - 2 * nk_grid[0] - 1, - 2 * nk_grid[1] - 1, - 2 * nk_grid[2] - 1); + 2 * nk_grid[0] - 1, + 2 * nk_grid[1] - 1, + 2 * nk_grid[2] - 1); #ifdef _OPENMP #pragma omp parallel for private(phase, jj, kk) #endif @@ -2730,3 +2676,212 @@ void Relaxation::store_exponential_for_acceleration(const int nk_in[3], } } } + + +void Relaxation::calc_self3omega_tetrahedron(const double Temp, + double **eval, + std::complex ***evec, + const unsigned int ik_in, + const unsigned int snum, + const unsigned int nomega, + double *omega, + double *ret) +{ + // This function returns the imaginary part of phonon self-energy + // for the given frequency range of omega, phonon frequency (eval) and phonon eigenvectors (evec). + // The tetrahedron method will be used. + // This version employs the crystal symmetry to reduce the computational cost + // In addition, both MPI and OpenMP parallizations are used in a hybrid way inside this function. + + int ik, ib, iomega; + int ns2 = ns * ns; + + unsigned int i; + unsigned int is, js; + unsigned int k1, k2; + unsigned int arr[3]; + unsigned int npair_uniq; + unsigned int nk_tmp; + + int ik_now; + + double n1, n2; + double f1, f2; + double omega_inner[2]; + + int *kmap_identity, **kpairs; + double **energy_tmp; + double **weight_tetra; + double **v3_arr, *v3_arr_loc; + double *ret_private; + + std::vector triplet; + std::vector vk_l; + + int knum = kpoint->kpoint_irred_all[ik_in][0].knum; + int knum_minus = kpoint->knum_minus[knum]; + double omega0 = eval[knum_minus][snum]; + + get_unique_triplet_k(ik_in, + false, + false, + triplet); + + npair_uniq = triplet.size(); + + if (npair_uniq != nk) { + error->exit("hoge", "Something is wrong."); + } + + memory->allocate(kpairs, nk, 2); + memory->allocate(kmap_identity, nk); + + for (i = 0; i < nk; ++i) kmap_identity[i] = i; + + for (iomega = 0; iomega < nomega; ++iomega) ret[iomega] = 0.0; + + for (ik = 0; ik < npair_uniq; ++ik) { + kpairs[ik][0] = triplet[ik].group[0].ks[0]; + kpairs[ik][1] = triplet[ik].group[0].ks[1]; + } + + if (nk % mympi->nprocs != 0) { + nk_tmp = nk / mympi->nprocs + 1; + } else { + nk_tmp = nk / mympi->nprocs; + } + + vk_l.clear(); + + for (ik = 0; ik < nk; ++ik) { + if (ik % mympi->nprocs == mympi->my_rank) { + vk_l.push_back(ik); + } + } + + if (vk_l.size() < nk_tmp) { + vk_l.push_back(-1); + } + + memory->allocate(v3_arr_loc, ns2); + memory->allocate(v3_arr, nk_tmp * mympi->nprocs, ns2); + + for (ik = 0; ik < nk_tmp; ++ik) { + + ik_now = vk_l[ik]; + + if (ik_now == -1) { + + for (ib = 0; ib < ns2; ++ib) v3_arr_loc[ib] = 0.0; // do nothing + + } else { +#ifdef _OPENMP +#pragma omp parallel for private(is, js, arr) +#endif + for (ib = 0; ib < ns2; ++ib) { + + is = ib / ns; + js = ib % ns; + + arr[0] = ns * knum_minus + snum; + arr[1] = ns * kpairs[ik_now][0] + is; + arr[2] = ns * kpairs[ik_now][1] + js; + + v3_arr_loc[ib] = std::norm(V3(arr)); + } + } + MPI_Gather(&v3_arr_loc[0], ns2, MPI_DOUBLE, + v3_arr[ik * mympi->nprocs], ns2, + MPI_DOUBLE, 0, MPI_COMM_WORLD); + } + memory->deallocate(v3_arr_loc); + + if (mympi->my_rank == 0) { + +#ifdef _OPENMP +#pragma omp parallel private(is, js, k1, k2, energy_tmp, i, \ + iomega, weight_tetra, ik, \ + omega_inner, f1, f2, n1, n2) +#endif + { + memory->allocate(energy_tmp, 2, nk); + memory->allocate(weight_tetra, 2, nk); +#ifdef _OPENMP + const int nthreads = omp_get_num_threads(); + const int ithread = omp_get_thread_num(); +#else + const int nthreads = 1; + const int ithread = 1; +#endif + +#ifdef _OPENMP +#pragma omp single +#endif + { + memory->allocate(ret_private, nthreads * nomega); + for (i = 0; i < nthreads * nomega; ++i) ret_private[i] = 0.0; + } +#ifdef _OPENMP +#pragma omp for +#endif + for (ib = 0; ib < ns2; ++ib) { + + is = ib / ns; + js = ib % ns; + + for (ik = 0; ik < nk; ++ik) { + k1 = kpairs[ik][0]; + k2 = kpairs[ik][1]; + + energy_tmp[0][ik] = eval[k1][is] + eval[k2][js]; + energy_tmp[1][ik] = eval[k1][is] - eval[k2][js]; + } + for (iomega = 0; iomega < nomega; ++iomega) { + for (i = 0; i < 2; ++i) { + integration->calc_weight_tetrahedron(nk, + kmap_identity, + weight_tetra[i], + energy_tmp[i], + omega[iomega]); + } + + for (ik = 0; ik < nk; ++ik) { + k1 = kpairs[ik][0]; + k2 = kpairs[ik][1]; + + omega_inner[0] = eval[k1][is]; + omega_inner[1] = eval[k2][js]; + f1 = thermodynamics->fB(omega_inner[0], Temp); + f2 = thermodynamics->fB(omega_inner[1], Temp); + n1 = f1 + f2 + 1.0; + n2 = f1 - f2; + //#pragma omp critical + ret_private[nomega * ithread + iomega] + += v3_arr[ik][ib] * (n1 * weight_tetra[0][ik] - 2.0 * n2 * weight_tetra[1][ik]); + } + } + } +#ifdef _OPENMP +#pragma omp for +#endif + for (iomega = 0; iomega < nomega; ++iomega) { + for (int t = 0; t < nthreads; t++) { + ret[iomega] += ret_private[nomega * t + iomega]; + } + } + memory->deallocate(energy_tmp); + memory->deallocate(weight_tetra); + } +#ifdef _OPENMP +#pragma omp parallel for +#endif + for (iomega = 0; iomega < nomega; ++iomega) { + ret[iomega] *= pi * std::pow(0.5, 4); + } + memory->deallocate(ret_private); + } + + memory->deallocate(v3_arr); + memory->deallocate(kmap_identity); + memory->deallocate(kpairs); +} diff --git a/anphon/relaxation.h b/anphon/relaxation.h index 7af45c97..eaf8f5ee 100644 --- a/anphon/relaxation.h +++ b/anphon/relaxation.h @@ -1,11 +1,11 @@ /* - relaxation.h +relaxation.h - Copyright (c) 2014 Terumasa Tadano +Copyright (c) 2014 Terumasa Tadano - This file is distributed under the terms of the MIT license. - Please see the file 'LICENCE.txt' in the root directory - or http://opensource.org/licenses/mit-license.php for information. +This file is distributed under the terms of the MIT license. +Please see the file 'LICENCE.txt' in the root directory +or http://opensource.org/licenses/mit-license.php for information. */ #pragma once @@ -46,7 +46,7 @@ namespace PHON_NS inline bool operator<(const KsList a, const KsList b) { return std::lexicographical_compare(a.ks.begin(), a.ks.end(), - b.ks.begin(), b.ks.end()); + b.ks.begin(), b.ks.end()); } class KsListGroup @@ -90,10 +90,10 @@ namespace PHON_NS KpointListWithCoordinate(); KpointListWithCoordinate(const std::vector &a, - const double x_in, - const double y_in, - const int plane_in, - const int selection_type_in) + const double x_in, + const double y_in, + const int plane_in, + const int selection_type_in) { for (int i = 0; i < 3; ++i) xk[i] = a[i]; x = x_in; @@ -104,7 +104,7 @@ namespace PHON_NS }; - class Relaxation: protected Pointers + class Relaxation : protected Pointers { public: Relaxation(class PHON *); @@ -113,14 +113,15 @@ namespace PHON_NS void setup_relaxation(); void finish_relaxation(); void perform_mode_analysis(); + void setup_mode_analysis(); void calc_damping_smearing(const unsigned int, double *, const double, - const unsigned int, const unsigned int, - double *); + const unsigned int, const unsigned int, + double *); void calc_damping_tetrahedron(const unsigned int, double *, const double, - const unsigned int, const unsigned int, - double *); + const unsigned int, const unsigned int, + double *); int quartic_mode; bool ks_analyze_mode; @@ -130,25 +131,36 @@ namespace PHON_NS bool calc_fstate_k; bool print_V3; bool use_tuned_ver; - + bool spectral_func; bool use_triplet_symmetry; bool **is_imaginary; std::string ks_input; + std::vector kslist; + + + std::complex V3(const unsigned int[3]); + std::complex V4(const unsigned int[4]); - std::complex V3(const unsigned int [3]); - std::complex V4(const unsigned int [4]); std::complex V3_mode(int, double *, double *, - int, int, double **, - std::complex ***); + int, int, double **, + std::complex ***); void calc_V3norm2(const unsigned int, const unsigned int, double **); + void prepare_relative_vector(std::vector, + const unsigned int, double ***); + + void prepare_group_of_force_constants(std::vector, + const unsigned int, int &, + std::vector *&); + + void detect_imaginary_branches(double **); + private: unsigned int nk, ns, nks; - std::vector kslist; std::vector kslist_fstate_k; std::complex im; @@ -161,34 +173,34 @@ namespace PHON_NS std::vector *pair_uniq; - int knum_sym(const int, const int); bool is_proper(const int); bool is_symmorphic(const int); - void setup_mode_analysis(); void setup_cubic(); void setup_quartic(); void store_exponential_for_acceleration(const int nk[3], int &, - std::complex *, - std::complex ***); - - void prepare_relative_vector(std::vector, - const unsigned int, double ***); - - void prepare_group_of_force_constants(std::vector, - const unsigned int, int &, - std::vector *&); + std::complex *, + std::complex ***); // void print_minimum_energy_diff(); - void generate_triplet_k(const bool, const bool); void calc_frequency_resolved_final_state(const unsigned int, double *, const double, - const unsigned int, const double *, - const unsigned int, const unsigned int, - double **); + const unsigned int, const double *, + const unsigned int, const unsigned int, + double **); void print_momentum_resolved_final_state(const unsigned int, double *, const double); void print_frequency_resolved_final_state(const unsigned int, double *); - void detect_imaginary_branches(double **); + + void calc_self3omega_tetrahedron(const double, double **, + std::complex ***, + const unsigned int, const unsigned int, + const unsigned int, double *, double *); + + + void get_unique_triplet_k(const int, + const bool, + const bool, + std::vector &); int ngroup; int ngroup2; @@ -202,4 +214,3 @@ namespace PHON_NS double dnk[3]; }; } - From e15a20c1e97584f8043c86907ec72362204612dd Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 1 Jun 2017 16:44:12 +0900 Subject: [PATCH 12/81] Support SELF_W tag for the &analysis field in anphon --- anphon/parsephon.cpp | 7 ++++++- anphon/relaxation.cpp | 2 +- 2 files changed, 7 insertions(+), 2 deletions(-) diff --git a/anphon/parsephon.cpp b/anphon/parsephon.cpp index 9d78b60b..03cc1c0b 100644 --- a/anphon/parsephon.cpp +++ b/anphon/parsephon.cpp @@ -297,7 +297,8 @@ void Input::parse_analysis_vars(const bool use_default_values) std::string str_allowed_list = "PRINTEVEC PRINTXSF PRINTVEL QUARTIC KS_INPUT ATOMPROJ REALPART \ ISOTOPE ISOFACT FSTATE_W FSTATE_K PRINTMSD PDOS TDOS GRUNEISEN NEWFCS DELTA_A \ - ANIME ANIME_CELLSIZE ANIME_FORMAT SPS PRINTV3 PRINTPR KAPPA_SPEC"; + ANIME ANIME_CELLSIZE ANIME_FORMAT SPS PRINTV3 PRINTPR KAPPA_SPEC \ + SELF_W"; bool fstate_omega, fstate_k; bool ks_analyze_mode, atom_project_mode, calc_realpart; @@ -306,6 +307,7 @@ void Input::parse_analysis_vars(const bool use_default_values) bool two_phonon_dos; bool print_xsf, print_anime; bool print_V3, participation_ratio; + bool bubble_omega; int quartic_mode; int include_isotope; @@ -345,6 +347,7 @@ void Input::parse_analysis_vars(const bool use_default_values) include_isotope = 0; fstate_omega = false; fstate_k = false; + bubble_omega = false; calculate_kappa_spec = 0; @@ -373,6 +376,7 @@ void Input::parse_analysis_vars(const bool use_default_values) assign_val(fstate_k, "FSTATE_K", analysis_var_dict); assign_val(ks_input, "KS_INPUT", analysis_var_dict); assign_val(calculate_kappa_spec, "KAPPA_SPEC", analysis_var_dict); + assign_val(bubble_omega, "SELF_W", analysis_var_dict); assign_val(print_xsf, "PRINTXSF", analysis_var_dict); assign_val(print_V3, "PRINTV3", analysis_var_dict); @@ -469,6 +473,7 @@ void Input::parse_analysis_vars(const bool use_default_values) relaxation->calc_fstate_omega = fstate_omega; relaxation->calc_fstate_k = fstate_k; relaxation->print_V3 = print_V3; + relaxation->spectral_func = bubble_omega; isotope->include_isotope = include_isotope; relaxation->ks_input = ks_input; diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index 99ffd38a..19a8bc06 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -1810,7 +1810,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, double omega_sum[3]; double frac; int knum_triangle[3]; - std::vector> ***kplist_conserved; + std::vector > ***kplist_conserved; std::vector ***kplist_for_target_mode; std::vector xk_vec; double xk_norm[3], xk_tmp[3]; From 3a295485fe37bf51343c43b1f1e52f13315a7e4e Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 1 Jun 2017 17:47:15 +0900 Subject: [PATCH 13/81] Fixed a minor bug in the SELF_W mode --- anphon/kpoint.cpp | 98 ++++++------- anphon/kpoint.h | 72 ++++++---- anphon/relaxation.cpp | 323 +++++++++++++++++++++--------------------- anphon/relaxation.h | 55 ++++--- 4 files changed, 282 insertions(+), 266 deletions(-) diff --git a/anphon/kpoint.cpp b/anphon/kpoint.cpp index ca9f372d..f776caeb 100644 --- a/anphon/kpoint.cpp +++ b/anphon/kpoint.cpp @@ -38,7 +38,9 @@ or http://opensource.org/licenses/mit-license.php for information. using namespace PHON_NS; -Kpoint::Kpoint(PHON *phon) : Pointers(phon) {} +Kpoint::Kpoint(PHON *phon) : Pointers(phon) +{ +} Kpoint::~Kpoint() { @@ -143,7 +145,7 @@ void Kpoint::kpoint_setups(std::string mode) } setup_kpoint_mesh(kpInp, nk, nkx, nky, nkz, xk, - kvec_na, symmetry->symmetry_flag, kpoint_irred_all); + kvec_na, symmetry->symmetry_flag, kpoint_irred_all); nk_reduced = kpoint_irred_all.size(); @@ -213,9 +215,9 @@ void Kpoint::kpoint_setups(std::string mode) } void Kpoint::setup_kpoint_given(std::vector &kpinfo, - unsigned int &n, - double **&k, - double **&kdirec) + unsigned int &n, + double **&k, + double **&kdirec) { int i, j; double norm; @@ -256,10 +258,10 @@ void Kpoint::setup_kpoint_given(std::vector &kpinfo, } void Kpoint::setup_kpoint_band(std::vector &kpinfo, - unsigned int &n, - double **&xk, - double **&kdirec, - double *&axis) + unsigned int &n, + double **&xk, + double **&kdirec, + double *&axis) { int i, j, k; @@ -368,14 +370,14 @@ void Kpoint::setup_kpoint_band(std::vector &kpinfo, } void PHON_NS::Kpoint::setup_kpoint_mesh(std::vector &kpinfo, - unsigned int &nk, - unsigned int &nkx, - unsigned int &nky, - unsigned int &nkz, - double **&xk, - double **&kdirec, - const bool usesym, - std::vector > &kp_irreducible) + unsigned int &nk, + unsigned int &nkx, + unsigned int &nky, + unsigned int &nkz, + double **&xk, + double **&kdirec, + const bool usesym, + std::vector> &kp_irreducible) { int i, j; unsigned int nk_tmp[3]; @@ -433,7 +435,7 @@ void PHON_NS::Kpoint::setup_kpoint_mesh(std::vector &kpinfo, mpi_broadcast_kpoint_vector(kp_irreducible); } -void PHON_NS::Kpoint::mpi_broadcast_kpoint_vector(std::vector > &kp_irreducible) +void PHON_NS::Kpoint::mpi_broadcast_kpoint_vector(std::vector> &kp_irreducible) { int i, j, k, ik; double **xk_tmp; @@ -499,7 +501,7 @@ void PHON_NS::Kpoint::mpi_broadcast_kpoint_vector(std::vector *&kp_plane) + std::vector *&kp_plane) { int i, j; int nkp; @@ -539,8 +541,8 @@ void PHON_NS::Kpoint::mpi_broadcast_kplane_vector(const unsigned int nplane, void Kpoint::setup_kpoint_plane(std::vector &kpinfo, - unsigned int &nplane, - std::vector *&kp_plane) + unsigned int &nplane, + std::vector *&kp_plane) { nplane = kpinfo.size(); MPI_Bcast(&nplane, 1, MPI_UNSIGNED, 0, MPI_COMM_WORLD); @@ -567,9 +569,9 @@ void Kpoint::setup_kpoint_plane(std::vector &kpinfo, void Kpoint::gen_kmesh(const bool usesym, - const unsigned int nk_in[3], - double **xk_out, - std::vector > &kplist_out) + const unsigned int nk_in[3], + double **xk_out, + std::vector> &kplist_out) { unsigned int ix, iy, iz; unsigned int i, ik; @@ -609,9 +611,9 @@ void Kpoint::gen_kmesh(const bool usesym, } void Kpoint::reduce_kpoints(const unsigned int nsym, - double **xkr, - const unsigned int nk_in[3], - std::vector > &kplist_out) + double **xkr, + const unsigned int nk_in[3], + std::vector> &kplist_out) { unsigned int ik; unsigned int i, j; @@ -728,8 +730,8 @@ void Kpoint::reduce_kpoints(const unsigned int nsym, } void Kpoint::gen_kpoints_plane(std::vector kplist, - std::vector *kpout, - std::vector *kpout_tri) + std::vector *kpout, + std::vector *kpout_tri) { int i, j; int nplane = kplist.size(); @@ -779,7 +781,7 @@ void Kpoint::gen_kpoints_plane(std::vector kplist, costheta = dprod / std::sqrt(norm1 * norm2); if (std::abs(std::abs(costheta) - 1.0) < eps12) { error->exit("gen_kpoints_plane", - "Two vectors have to be linearly independent with each other."); + "Two vectors have to be linearly independent with each other."); } kp_plane_geometry.push_back(KpointPlaneGeometry(xk0, xk1, xk2, n_in)); @@ -861,8 +863,8 @@ void Kpoint::gen_kpoints_plane(std::vector kplist, } void Kpoint::gen_nkminus(const unsigned int nk, - unsigned int *minus_k, - double **xk_in) + unsigned int *minus_k, + double **xk_in) { unsigned int ik; int ik_minus; @@ -873,7 +875,7 @@ void Kpoint::gen_nkminus(const unsigned int nk, if (ik_minus == -1) error->exit("gen_nkminus", - "-xk doesn't exist on the mesh point."); + "-xk doesn't exist on the mesh point."); if (ik_minus < ik) continue; minus_k[ik] = ik_minus; @@ -882,8 +884,8 @@ void Kpoint::gen_nkminus(const unsigned int nk, } int Kpoint::get_knum(const double kx, - const double ky, - const double kz) + const double ky, + const double kz) { double diff[3]; double dkx = static_cast(nkx); @@ -916,7 +918,7 @@ int Kpoint::get_knum(const double kx, } int Kpoint::get_knum(const double xk[3], - const unsigned int nk[3]) + const unsigned int nk[3]) { int i; double diff[3]; @@ -1002,14 +1004,14 @@ bool Kpoint::in_first_BZ(double *xk_in) void Kpoint::generate_irreducible_kmap(int *kequiv, - unsigned int &nk_irreducible, - std::vector &k_irreducible, - const unsigned int n1, - const unsigned int n2, - const unsigned int n3, - double **xk_in, - const int nsymop, - int ***symrot) + unsigned int &nk_irreducible, + std::vector &k_irreducible, + const unsigned int n1, + const unsigned int n2, + const unsigned int n3, + double **xk_in, + const int nsymop, + int ***symrot) { int i, j, k; int isym; @@ -1091,8 +1093,8 @@ std::vector Kpoint::get_small_group_of_k(const int ik) } void Kpoint::get_small_group_k(double *xk_in, - std::vector &sym_list, - double S_avg[3][3]) + std::vector &sym_list, + double S_avg[3][3]) { int i, j, isym; double srot[3][3]; @@ -1102,7 +1104,7 @@ void Kpoint::get_small_group_k(double *xk_in, sym_list.clear(); for (i = 0; i < 3; ++i) { - for (j = 0; j <3; ++j) { + for (j = 0; j < 3; ++j) { S_avg[i][j] = 0.0; } } @@ -1145,7 +1147,7 @@ void Kpoint::get_small_group_k(double *xk_in, } int Kpoint::knum_sym(const int ik_in, - const int symop_num) + const int symop_num) { // Returns kpoint index of S(symop_num)*xk[ik_in] // Works only for gamma-centered mesh calculations diff --git a/anphon/kpoint.h b/anphon/kpoint.h index 5a720771..1e835bff 100644 --- a/anphon/kpoint.h +++ b/anphon/kpoint.h @@ -26,7 +26,9 @@ namespace PHON_NS std::vector kval; unsigned int knum; - KpointList() {}; + KpointList() + { + }; KpointList(const KpointList &obj) { @@ -50,7 +52,9 @@ namespace PHON_NS public: std::vector kpelem; - KpointInp() {}; + KpointInp() + { + }; KpointInp(const std::vector &obj) { @@ -67,12 +71,14 @@ namespace PHON_NS double xk_edges[2][3]; int npoints[2]; - KpointPlaneGeometry() {}; + KpointPlaneGeometry() + { + }; KpointPlaneGeometry(double *xk_origin_in, - double *xk_edge1_in, - double *xk_edge2_in, - int *num) + double *xk_edge1_in, + double *xk_edge2_in, + int *num) { for (int i = 0; i < 3; ++i) { xk_origin[i] = xk_origin_in[i]; @@ -91,7 +97,9 @@ namespace PHON_NS double k[3]; int n[2]; - KpointPlane() {}; + KpointPlane() + { + }; KpointPlane(double *xk_in, int *n_in) { @@ -106,7 +114,9 @@ namespace PHON_NS int index; int knum[3]; - KpointPlaneTriangle() {}; + KpointPlaneTriangle() + { + }; KpointPlaneTriangle(int index_in, int *nk_in) { @@ -137,7 +147,7 @@ namespace PHON_NS std::vector kpInp; std::vector weight_k; - std::vector > kpoint_irred_all; + std::vector> kpoint_irred_all; unsigned int nplanes; std::vector *kp_planes; @@ -149,49 +159,49 @@ namespace PHON_NS int get_knum(const double, const double, const double); - int get_knum(const double[3], const unsigned int[3]); + int get_knum(const double [3], const unsigned int [3]); void generate_irreducible_kmap(int *, unsigned int &, - std::vector &, - const unsigned int, const unsigned int, const unsigned int, - double **, const int, int ***); + std::vector &, + const unsigned int, const unsigned int, const unsigned int, + double **, const int, int ***); - void gen_kmesh(const bool, const unsigned int[3], - double **, - std::vector > &); + void gen_kmesh(const bool, const unsigned int [3], + double **, + std::vector > &); - void get_small_group_k(double *, std::vector &, double[3][3]); + void get_small_group_k(double *, std::vector &, double [3][3]); int knum_sym(const int, const int); private: void setup_kpoint_given(std::vector &, - unsigned int &, - double **&, double **&); + unsigned int &, + double **&, double **&); void setup_kpoint_band(std::vector &, - unsigned int &, - double **&, double **&, double *&); + unsigned int &, + double **&, double **&, double *&); void setup_kpoint_mesh(std::vector &, - unsigned int &, unsigned int &, unsigned int &, unsigned int &, - double **&, double **&, - const bool, - std::vector > &); + unsigned int &, unsigned int &, unsigned int &, unsigned int &, + double **&, double **&, + const bool, + std::vector > &); void setup_kpoint_plane(std::vector &, - unsigned int &, - std::vector *&); + unsigned int &, + std::vector *&); void reduce_kpoints(const unsigned int, double **, - const unsigned int[3], - std::vector > &); + const unsigned int [3], + std::vector > &); void gen_nkminus(const unsigned int, unsigned int *, double **); void gen_kpoints_plane(std::vector, - std::vector *, - std::vector *); + std::vector *, + std::vector *); bool in_first_BZ(double *); diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index 19a8bc06..27fae67d 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -96,7 +96,12 @@ void Relaxation::setup_relaxation() if (calc_realpart && integration->ismear != 0) { error->exit("setup_relaxation", - "Sorry. REALPART = 1 can be used only with ISMEAR = 0"); + "Sorry. REALPART = 1 can be used only with ISMEAR = 0"); + } + + if (spectral_func && integration->ismear != -1) { + error->exit("setup_relaxation", + "Sorry. SELF_W = 1 can be used only with the tetrahedron method (ISMEAR = -1)."); } dynamical->modify_eigenvectors(); @@ -110,7 +115,7 @@ void Relaxation::setup_relaxation() nk_tmp[1] = kpoint->nky; nk_tmp[2] = kpoint->nkz; store_exponential_for_acceleration(nk_tmp, nk_represent, - exp_phase, exp_phase3); + exp_phase, exp_phase3); } if (phon->mode == "RTA") { @@ -207,8 +212,8 @@ void Relaxation::detect_imaginary_branches(double **eval) } void Relaxation::prepare_relative_vector(std::vector fcs_in, - const unsigned int N, - double ***vec_out) + const unsigned int N, + double ***vec_out) { int i, j, k; int ix, iy, iz; @@ -295,9 +300,9 @@ void Relaxation::prepare_relative_vector(std::vector fcs_in, } void Relaxation::prepare_group_of_force_constants(std::vector fcs_in, - const unsigned int N, - int &number_of_groups, - std::vector *&fcs_group_out) + const unsigned int N, + int &number_of_groups, + std::vector *&fcs_group_out) { // Find the number of groups which has different evecs. @@ -372,7 +377,7 @@ void Relaxation::setup_mode_analysis() ifs_ks.open(ks_input.c_str(), std::ios::in); if (!ifs_ks) error->exit("setup_mode_analysis", - "Cannot open file KS_INPUT"); + "Cannot open file KS_INPUT"); unsigned int nlist; double ktmp[3]; @@ -383,7 +388,7 @@ void Relaxation::setup_mode_analysis() if (nlist <= 0) error->exit("setup_mode_analysis", - "First line in KS_INPUT files should be a positive integer."); + "First line in KS_INPUT files should be a positive integer."); if (calc_fstate_k) { kslist_fstate_k.clear(); @@ -394,7 +399,7 @@ void Relaxation::setup_mode_analysis() if (snum_tmp <= 0 || snum_tmp > dynamical->neval) { error->exit("setup_mode_analysis", - "Mode index out of range."); + "Mode index out of range."); } kslist_fstate_k.push_back(KsListMode(ktmp, snum_tmp - 1)); @@ -411,7 +416,7 @@ void Relaxation::setup_mode_analysis() if (knum_tmp == -1) error->exit("setup_mode_analysis", - "Given kpoint does not exist in given k-point grid."); + "Given kpoint does not exist in given k-point grid."); if (snum_tmp <= 0 || snum_tmp > dynamical->neval) { error->exit("setup_mode_analysis", "Mode index out of range."); } @@ -757,12 +762,12 @@ std::complex Relaxation::V4(const unsigned int ks[4]) std::complex Relaxation::V3_mode(int mode, - double *xk2, - double *xk3, - int is, - int js, - double **eval, - std::complex ***evec) + double *xk2, + double *xk3, + int is, + int js, + double **eval, + std::complex ***evec) { int i, j; int ielem; @@ -811,11 +816,11 @@ std::complex Relaxation::V3_mode(int mode, void Relaxation::calc_damping_smearing(const unsigned int N, - double *T, - const double omega, - const unsigned int ik_in, - const unsigned int snum, - double *ret) + double *T, + const double omega, + const unsigned int ik_in, + const unsigned int snum, + double *ret) { // This function returns the imaginary part of phonon self-energy // for the given frequency omega. @@ -850,9 +855,9 @@ void Relaxation::calc_damping_smearing(const unsigned int N, std::vector triplet; get_unique_triplet_k(ik_in, - use_triplet_symmetry, - sym_permutation, - triplet); + use_triplet_symmetry, + sym_permutation, + triplet); npair_uniq = triplet.size(); @@ -942,11 +947,11 @@ void Relaxation::calc_damping_smearing(const unsigned int N, } void Relaxation::calc_damping_tetrahedron(const unsigned int N, - double *T, - const double omega, - const unsigned int ik_in, - const unsigned int snum, - double *ret) + double *T, + const double omega, + const unsigned int ik_in, + const unsigned int snum, + double *ret) { // This function returns the imaginary part of phonon self-energy // for the given frequency omega. @@ -985,9 +990,9 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, for (i = 0; i < N; ++i) ret[i] = 0.0; get_unique_triplet_k(ik_in, - use_triplet_symmetry, - sym_permutation, - triplet); + use_triplet_symmetry, + sym_permutation, + triplet); npair_uniq = triplet.size(); @@ -1031,7 +1036,7 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, for (i = 0; i < 3; ++i) { integration->calc_weight_tetrahedron(nk, kmap_identity, - weight_tetra[i], energy_tmp[i], omega); + weight_tetra[i], energy_tmp[i], omega); } // Loop for irreducible k points @@ -1108,13 +1113,13 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, - double *T, - const double omega0, - const unsigned int M, - const double *omega, - const unsigned int ik_in, - const unsigned int snum, - double **ret) + double *T, + const double omega0, + const unsigned int M, + const double *omega, + const unsigned int ik_in, + const unsigned int snum, + double **ret) { int i, j, ik; @@ -1136,9 +1141,9 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, std::vector triplet; get_unique_triplet_k(ik_in, - use_triplet_symmetry, - sym_permutation, - triplet); + use_triplet_symmetry, + sym_permutation, + triplet); memory->allocate(ret_mpi, N, M); @@ -1278,9 +1283,9 @@ void Relaxation::perform_mode_analysis() ik_irred = kpoint->kmap_to_irreducible[knum]; get_unique_triplet_k(ik_irred, - use_triplet_symmetry, - sym_permutation, - triplet); + use_triplet_symmetry, + sym_permutation, + triplet); nk_size = triplet.size(); memory->allocate(v3norm, nk_size, ns * ns); @@ -1293,7 +1298,7 @@ void Relaxation::perform_mode_analysis() ofs_V3.open(file_V3.c_str(), std::ios::out); if (!ofs_V3) error->exit("perform_mode_analysis", - "Cannot open file file_V3"); + "Cannot open file file_V3"); ofs_V3 << "# xk = "; @@ -1413,13 +1418,13 @@ void Relaxation::perform_mode_analysis() } calc_self3omega_tetrahedron(T_now, - dynamical->eval_phonon, - dynamical->evec_phonon, - ik_irred, - snum, - nomega, - omega_array, - self3_imag[iT]); + dynamical->eval_phonon, + dynamical->evec_phonon, + ik_irred, + snum, + nomega, + omega_array, + self3_imag[iT]); // Calculate real part of the self-energy by Kramers-Kronig relation for (iomega = 0; iomega < nomega; ++iomega) { @@ -1545,7 +1550,7 @@ void Relaxation::perform_mode_analysis() ofs_linewidth.open(file_linewidth.c_str(), std::ios::out); if (!ofs_linewidth) error->exit("perform_mode_analysis", - "Cannot open file file_linewidth"); + "Cannot open file file_linewidth"); ofs_linewidth << "# xk = "; @@ -1598,7 +1603,7 @@ void Relaxation::perform_mode_analysis() ofs_shift.open(file_shift.c_str(), std::ios::out); if (!ofs_shift) error->exit("perform_mode_analysis", - "Cannot open file file_shift"); + "Cannot open file file_shift"); ofs_shift << "# xk = "; @@ -1657,7 +1662,7 @@ void Relaxation::perform_mode_analysis() } void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, - double *T_arr) + double *T_arr) { int i, j; unsigned int knum, snum; @@ -1683,7 +1688,7 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, if (integration->ismear == -1) { error->exit("print_frequency_resolved_final_state", - "Sorry, ISMEAR=-1 cannot be used with FSTATE_W = 1"); + "Sorry, ISMEAR=-1 cannot be used with FSTATE_W = 1"); } } @@ -1708,8 +1713,8 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, } calc_frequency_resolved_final_state(NT, T_arr, omega0, dos->n_energy, - freq_array, kpoint->kmap_to_irreducible[knum], - snum, gamma_final); + freq_array, kpoint->kmap_to_irreducible[knum], + snum, gamma_final); if (mympi->my_rank == 0) { @@ -1717,7 +1722,7 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, ofs_omega.open(file_omega.c_str(), std::ios::out); if (!ofs_omega) error->exit("print_frequency_resolved_final_state", - "Cannot open file file_omega"); + "Cannot open file file_omega"); ofs_omega << "# xk = "; @@ -1743,7 +1748,7 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, ofs_omega << std::setw(10) << omega; for (j = 0; j < NT; ++j) ofs_omega << std::setw(15) - << writes->in_kayser(gamma_final[j][ienergy]); + << writes->in_kayser(gamma_final[j][ienergy]); ofs_omega << std::endl; } @@ -1757,8 +1762,8 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, } void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, - double *T_arr, - double epsilon) + double *T_arr, + double epsilon) { int i, j, k, l, m; int iT; @@ -1810,7 +1815,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, double omega_sum[3]; double frac; int knum_triangle[3]; - std::vector > ***kplist_conserved; + std::vector> ***kplist_conserved; std::vector ***kplist_for_target_mode; std::vector xk_vec; double xk_norm[3], xk_tmp[3]; @@ -1889,7 +1894,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (j = 0; j < nk_plane; ++j) { dynamical->eval_k(xk_plane[j], kvec_plane[j], - fcs_phonon->fc2_ext, eval[j], evec[0], false); + fcs_phonon->fc2_ext, eval[j], evec[0], false); for (k = 0; k < ns; ++k) { eval[j][k] = dynamical->freq(eval[j][k]); } @@ -1941,7 +1946,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (k = 0; k < nk_plane; ++k) { dynamical->eval_k(xk_plane2[k], kvec_plane[k], - fcs_phonon->fc2_ext, eval2[k], evec[0], false); + fcs_phonon->fc2_ext, eval2[k], evec[0], false); for (l = 0; l < ns; ++l) { eval2[k][l] = dynamical->freq(eval2[k][l]); } @@ -1950,7 +1955,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, // Find a list of k points which satisfy the energy conservation for (std::vector::const_iterator it = kpoint->kp_planes_tri[i].cbegin(); - it != kpoint->kp_planes_tri[i].cend(); ++it) { + it != kpoint->kp_planes_tri[i].cend(); ++it) { // K point indexes for each triangle for (k = 0; k < 3; ++k) knum_triangle[k] = (*it).knum[k]; @@ -2058,8 +2063,8 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (is = 0; is < ns; ++is) { for (js = 0; js < ns; ++js) { - for (std::vector >::const_iterator it2 = kplist_conserved[is][js][0].begin(); - it2 != kplist_conserved[is][js][0].end(); ++it2) { + for (std::vector>::const_iterator it2 = kplist_conserved[is][js][0].begin(); + it2 != kplist_conserved[is][js][0].end(); ++it2) { for (k = 0; k < 3; ++k) { xk_tmp[k] = (*it2)[k]; @@ -2076,13 +2081,13 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, kplist_for_target_mode[is][js][j].push_back( KpointListWithCoordinate(*it2, - std::cos(theta + theta_ref) * std::sqrt(norm1), - std::sin(theta + theta_ref) * std::sqrt(norm1), - i, 0)); + std::cos(theta + theta_ref) * std::sqrt(norm1), + std::sin(theta + theta_ref) * std::sqrt(norm1), + i, 0)); } - for (std::vector >::const_iterator it2 = kplist_conserved[is][js][1].begin(); - it2 != kplist_conserved[is][js][1].end(); ++it2) { + for (std::vector>::const_iterator it2 = kplist_conserved[is][js][1].begin(); + it2 != kplist_conserved[is][js][1].end(); ++it2) { for (k = 0; k < 3; ++k) { xk_tmp[k] = (*it2)[k]; @@ -2099,9 +2104,9 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, kplist_for_target_mode[is][js][j].push_back( KpointListWithCoordinate(*it2, - std::cos(theta + theta_ref) * std::sqrt(norm1), - std::sin(theta + theta_ref) * std::sqrt(norm1), - i, 1)); + std::cos(theta + theta_ref) * std::sqrt(norm1), + std::sin(theta + theta_ref) * std::sqrt(norm1), + i, 1)); } kplist_conserved[is][js][0].clear(); @@ -2137,7 +2142,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, memory->deallocate(kplist_conserved); - std::vector > **final_state_xy; + std::vector> **final_state_xy; std::vector triplet_xyG; std::vector small_group_k; double pos_x, pos_y; @@ -2320,7 +2325,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, ofs_mode_tau.open(file_mode_tau.c_str(), std::ios::out); if (!ofs_mode_tau) error->exit("compute_mode_tau", - "Cannot open file file_mode_tau"); + "Cannot open file file_mode_tau"); ofs_mode_tau << "## Momentum-resolved final state amplitude" << std::endl; @@ -2398,9 +2403,9 @@ bool Relaxation::is_symmorphic(const int isym) } void Relaxation::get_unique_triplet_k(const int ik, - const bool use_triplet_symmetry, - const bool use_permutation_symmetry, - std::vector &triplet) + const bool use_triplet_symmetry, + const bool use_permutation_symmetry, + std::vector &triplet) { int i, ik1, ik2, isym; int num_group_k, tmp; @@ -2464,8 +2469,8 @@ void Relaxation::get_unique_triplet_k(const int ik, void Relaxation::calc_V3norm2(const unsigned int ik_in, - const unsigned int snum, - double **ret) + const unsigned int snum, + double **ret) { int ib; unsigned int ik; @@ -2483,9 +2488,9 @@ void Relaxation::calc_V3norm2(const unsigned int ik_in, knum_minus = kpoint->knum_minus[knum]; get_unique_triplet_k(ik_in, - use_triplet_symmetry, - sym_permutation, - triplet); + use_triplet_symmetry, + sym_permutation, + triplet); #ifdef _OPENMP #pragma omp parallel for private(is, js, ik, k1, k2, arr) #endif @@ -2515,9 +2520,9 @@ void Relaxation::setup_cubic() // Sort force_constant[1] using the operator defined in fcs_phonons.h // This sorting is necessary. std::sort(fcs_phonon->force_constant_with_cell[1].begin(), - fcs_phonon->force_constant_with_cell[1].end()); + fcs_phonon->force_constant_with_cell[1].end()); prepare_group_of_force_constants(fcs_phonon->force_constant_with_cell[1], - 3, ngroup, fcs_group); + 3, ngroup, fcs_group); memory->allocate(vec_for_v3, fcs_phonon->force_constant_with_cell[1].size(), 2, 3); @@ -2552,9 +2557,9 @@ void Relaxation::setup_quartic() int i, j, k; double *invsqrt_mass_p; std::sort(fcs_phonon->force_constant_with_cell[2].begin(), - fcs_phonon->force_constant_with_cell[2].end()); + fcs_phonon->force_constant_with_cell[2].end()); prepare_group_of_force_constants(fcs_phonon->force_constant_with_cell[2], - 4, ngroup2, fcs_group2); + 4, ngroup2, fcs_group2); memory->allocate(vec_for_v4, fcs_phonon->force_constant_with_cell[2].size(), 3, 3); @@ -2586,9 +2591,9 @@ void Relaxation::setup_quartic() } void Relaxation::store_exponential_for_acceleration(const int nk_in[3], - int &nkrep_out, - std::complex *exp_out, - std::complex ***exp3_out) + int &nkrep_out, + std::complex *exp_out, + std::complex ***exp3_out) { // For accelerating function V3 and V4 by avoiding continual call of std::exp. @@ -2657,9 +2662,9 @@ void Relaxation::store_exponential_for_acceleration(const int nk_in[3], double phase[3]; memory->allocate(exp_phase3, - 2 * nk_grid[0] - 1, - 2 * nk_grid[1] - 1, - 2 * nk_grid[2] - 1); + 2 * nk_grid[0] - 1, + 2 * nk_grid[1] - 1, + 2 * nk_grid[2] - 1); #ifdef _OPENMP #pragma omp parallel for private(phase, jj, kk) #endif @@ -2679,13 +2684,13 @@ void Relaxation::store_exponential_for_acceleration(const int nk_in[3], void Relaxation::calc_self3omega_tetrahedron(const double Temp, - double **eval, - std::complex ***evec, - const unsigned int ik_in, - const unsigned int snum, - const unsigned int nomega, - double *omega, - double *ret) + double **eval, + std::complex ***evec, + const unsigned int ik_in, + const unsigned int snum, + const unsigned int nomega, + double *omega, + double *ret) { // This function returns the imaginary part of phonon self-energy // for the given frequency range of omega, phonon frequency (eval) and phonon eigenvectors (evec). @@ -2723,9 +2728,9 @@ void Relaxation::calc_self3omega_tetrahedron(const double Temp, double omega0 = eval[knum_minus][snum]; get_unique_triplet_k(ik_in, - false, - false, - triplet); + false, + false, + triplet); npair_uniq = triplet.size(); @@ -2791,8 +2796,8 @@ void Relaxation::calc_self3omega_tetrahedron(const double Temp, } } MPI_Gather(&v3_arr_loc[0], ns2, MPI_DOUBLE, - v3_arr[ik * mympi->nprocs], ns2, - MPI_DOUBLE, 0, MPI_COMM_WORLD); + v3_arr[ik * mympi->nprocs], ns2, + MPI_DOUBLE, 0, MPI_COMM_WORLD); } memory->deallocate(v3_arr_loc); @@ -2803,82 +2808,82 @@ void Relaxation::calc_self3omega_tetrahedron(const double Temp, iomega, weight_tetra, ik, \ omega_inner, f1, f2, n1, n2) #endif - { - memory->allocate(energy_tmp, 2, nk); - memory->allocate(weight_tetra, 2, nk); + { + memory->allocate(energy_tmp, 2, nk); + memory->allocate(weight_tetra, 2, nk); #ifdef _OPENMP const int nthreads = omp_get_num_threads(); const int ithread = omp_get_thread_num(); #else - const int nthreads = 1; - const int ithread = 1; + const int nthreads = 1; + const int ithread = 0; #endif #ifdef _OPENMP #pragma omp single #endif - { - memory->allocate(ret_private, nthreads * nomega); - for (i = 0; i < nthreads * nomega; ++i) ret_private[i] = 0.0; - } + { + memory->allocate(ret_private, nthreads * nomega); + for (i = 0; i < nthreads * nomega; ++i) ret_private[i] = 0.0; + } #ifdef _OPENMP #pragma omp for #endif - for (ib = 0; ib < ns2; ++ib) { - - is = ib / ns; - js = ib % ns; - - for (ik = 0; ik < nk; ++ik) { - k1 = kpairs[ik][0]; - k2 = kpairs[ik][1]; + for (ib = 0; ib < ns2; ++ib) { - energy_tmp[0][ik] = eval[k1][is] + eval[k2][js]; - energy_tmp[1][ik] = eval[k1][is] - eval[k2][js]; - } - for (iomega = 0; iomega < nomega; ++iomega) { - for (i = 0; i < 2; ++i) { - integration->calc_weight_tetrahedron(nk, - kmap_identity, - weight_tetra[i], - energy_tmp[i], - omega[iomega]); - } + is = ib / ns; + js = ib % ns; for (ik = 0; ik < nk; ++ik) { k1 = kpairs[ik][0]; k2 = kpairs[ik][1]; - omega_inner[0] = eval[k1][is]; - omega_inner[1] = eval[k2][js]; - f1 = thermodynamics->fB(omega_inner[0], Temp); - f2 = thermodynamics->fB(omega_inner[1], Temp); - n1 = f1 + f2 + 1.0; - n2 = f1 - f2; - //#pragma omp critical - ret_private[nomega * ithread + iomega] - += v3_arr[ik][ib] * (n1 * weight_tetra[0][ik] - 2.0 * n2 * weight_tetra[1][ik]); + energy_tmp[0][ik] = eval[k1][is] + eval[k2][js]; + energy_tmp[1][ik] = eval[k1][is] - eval[k2][js]; + } + for (iomega = 0; iomega < nomega; ++iomega) { + for (i = 0; i < 2; ++i) { + integration->calc_weight_tetrahedron(nk, + kmap_identity, + weight_tetra[i], + energy_tmp[i], + omega[iomega]); + } + + for (ik = 0; ik < nk; ++ik) { + k1 = kpairs[ik][0]; + k2 = kpairs[ik][1]; + + omega_inner[0] = eval[k1][is]; + omega_inner[1] = eval[k2][js]; + f1 = thermodynamics->fB(omega_inner[0], Temp); + f2 = thermodynamics->fB(omega_inner[1], Temp); + n1 = f1 + f2 + 1.0; + n2 = f1 - f2; + //#pragma omp critical + ret_private[nomega * ithread + iomega] + += v3_arr[ik][ib] * (n1 * weight_tetra[0][ik] - 2.0 * n2 * weight_tetra[1][ik]); + } } } - } #ifdef _OPENMP #pragma omp for #endif - for (iomega = 0; iomega < nomega; ++iomega) { - for (int t = 0; t < nthreads; t++) { - ret[iomega] += ret_private[nomega * t + iomega]; + for (iomega = 0; iomega < nomega; ++iomega) { + for (int t = 0; t < nthreads; t++) { + ret[iomega] += ret_private[nomega * t + iomega]; + } } + memory->deallocate(energy_tmp); + memory->deallocate(weight_tetra); } - memory->deallocate(energy_tmp); - memory->deallocate(weight_tetra); - } #ifdef _OPENMP #pragma omp parallel for #endif - for (iomega = 0; iomega < nomega; ++iomega) { - ret[iomega] *= pi * std::pow(0.5, 4); - } - memory->deallocate(ret_private); + for (iomega = 0; iomega < nomega; ++iomega) { + ret[iomega] *= pi * std::pow(0.5, 4); + } + memory->deallocate(ret_private); } memory->deallocate(v3_arr); diff --git a/anphon/relaxation.h b/anphon/relaxation.h index eaf8f5ee..c2d891d9 100644 --- a/anphon/relaxation.h +++ b/anphon/relaxation.h @@ -46,7 +46,7 @@ namespace PHON_NS inline bool operator<(const KsList a, const KsList b) { return std::lexicographical_compare(a.ks.begin(), a.ks.end(), - b.ks.begin(), b.ks.end()); + b.ks.begin(), b.ks.end()); } class KsListGroup @@ -90,10 +90,10 @@ namespace PHON_NS KpointListWithCoordinate(); KpointListWithCoordinate(const std::vector &a, - const double x_in, - const double y_in, - const int plane_in, - const int selection_type_in) + const double x_in, + const double y_in, + const int plane_in, + const int selection_type_in) { for (int i = 0; i < 3; ++i) xk[i] = a[i]; x = x_in; @@ -116,12 +116,12 @@ namespace PHON_NS void setup_mode_analysis(); void calc_damping_smearing(const unsigned int, double *, const double, - const unsigned int, const unsigned int, - double *); + const unsigned int, const unsigned int, + double *); void calc_damping_tetrahedron(const unsigned int, double *, const double, - const unsigned int, const unsigned int, - double *); + const unsigned int, const unsigned int, + double *); int quartic_mode; bool ks_analyze_mode; @@ -140,22 +140,22 @@ namespace PHON_NS std::vector kslist; - std::complex V3(const unsigned int[3]); - std::complex V4(const unsigned int[4]); + std::complex V3(const unsigned int [3]); + std::complex V4(const unsigned int [4]); std::complex V3_mode(int, double *, double *, - int, int, double **, - std::complex ***); + int, int, double **, + std::complex ***); void calc_V3norm2(const unsigned int, const unsigned int, double **); void prepare_relative_vector(std::vector, - const unsigned int, double ***); + const unsigned int, double ***); void prepare_group_of_force_constants(std::vector, - const unsigned int, int &, - std::vector *&); + const unsigned int, int &, + std::vector *&); void detect_imaginary_branches(double **); @@ -179,28 +179,27 @@ namespace PHON_NS void setup_cubic(); void setup_quartic(); void store_exponential_for_acceleration(const int nk[3], int &, - std::complex *, - std::complex ***); + std::complex *, + std::complex ***); - // void print_minimum_energy_diff(); void calc_frequency_resolved_final_state(const unsigned int, double *, const double, - const unsigned int, const double *, - const unsigned int, const unsigned int, - double **); + const unsigned int, const double *, + const unsigned int, const unsigned int, + double **); void print_momentum_resolved_final_state(const unsigned int, double *, const double); void print_frequency_resolved_final_state(const unsigned int, double *); void calc_self3omega_tetrahedron(const double, double **, - std::complex ***, - const unsigned int, const unsigned int, - const unsigned int, double *, double *); + std::complex ***, + const unsigned int, const unsigned int, + const unsigned int, double *, double *); void get_unique_triplet_k(const int, - const bool, - const bool, - std::vector &); + const bool, + const bool, + std::vector &); int ngroup; int ngroup2; From 4a321fe150beef2cb2ecd6b1541537801f96c7c4 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 1 Jun 2017 17:53:29 +0900 Subject: [PATCH 14/81] Fixed format to avoid C++11 funcs. --- anphon/kpoint.cpp | 8 ++++---- anphon/kpoint.h | 2 +- anphon/relaxation.cpp | 8 ++++---- 3 files changed, 9 insertions(+), 9 deletions(-) diff --git a/anphon/kpoint.cpp b/anphon/kpoint.cpp index f776caeb..72302d5a 100644 --- a/anphon/kpoint.cpp +++ b/anphon/kpoint.cpp @@ -377,7 +377,7 @@ void PHON_NS::Kpoint::setup_kpoint_mesh(std::vector &kpinfo, double **&xk, double **&kdirec, const bool usesym, - std::vector> &kp_irreducible) + std::vector > &kp_irreducible) { int i, j; unsigned int nk_tmp[3]; @@ -435,7 +435,7 @@ void PHON_NS::Kpoint::setup_kpoint_mesh(std::vector &kpinfo, mpi_broadcast_kpoint_vector(kp_irreducible); } -void PHON_NS::Kpoint::mpi_broadcast_kpoint_vector(std::vector> &kp_irreducible) +void PHON_NS::Kpoint::mpi_broadcast_kpoint_vector(std::vector > &kp_irreducible) { int i, j, k, ik; double **xk_tmp; @@ -571,7 +571,7 @@ void Kpoint::setup_kpoint_plane(std::vector &kpinfo, void Kpoint::gen_kmesh(const bool usesym, const unsigned int nk_in[3], double **xk_out, - std::vector> &kplist_out) + std::vector > &kplist_out) { unsigned int ix, iy, iz; unsigned int i, ik; @@ -613,7 +613,7 @@ void Kpoint::gen_kmesh(const bool usesym, void Kpoint::reduce_kpoints(const unsigned int nsym, double **xkr, const unsigned int nk_in[3], - std::vector> &kplist_out) + std::vector > &kplist_out) { unsigned int ik; unsigned int i, j; diff --git a/anphon/kpoint.h b/anphon/kpoint.h index 1e835bff..a75b879c 100644 --- a/anphon/kpoint.h +++ b/anphon/kpoint.h @@ -147,7 +147,7 @@ namespace PHON_NS std::vector kpInp; std::vector weight_k; - std::vector> kpoint_irred_all; + std::vector > kpoint_irred_all; unsigned int nplanes; std::vector *kp_planes; diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index 27fae67d..9f53d358 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -1815,7 +1815,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, double omega_sum[3]; double frac; int knum_triangle[3]; - std::vector> ***kplist_conserved; + std::vector > ***kplist_conserved; std::vector ***kplist_for_target_mode; std::vector xk_vec; double xk_norm[3], xk_tmp[3]; @@ -2063,7 +2063,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (is = 0; is < ns; ++is) { for (js = 0; js < ns; ++js) { - for (std::vector>::const_iterator it2 = kplist_conserved[is][js][0].begin(); + for (std::vector >::const_iterator it2 = kplist_conserved[is][js][0].begin(); it2 != kplist_conserved[is][js][0].end(); ++it2) { for (k = 0; k < 3; ++k) { @@ -2086,7 +2086,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, i, 0)); } - for (std::vector>::const_iterator it2 = kplist_conserved[is][js][1].begin(); + for (std::vector >::const_iterator it2 = kplist_conserved[is][js][1].begin(); it2 != kplist_conserved[is][js][1].end(); ++it2) { for (k = 0; k < 3; ++k) { @@ -2142,7 +2142,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, memory->deallocate(kplist_conserved); - std::vector> **final_state_xy; + std::vector > **final_state_xy; std::vector triplet_xyG; std::vector small_group_k; double pos_x, pos_y; From e8286cb394e26050978e5dcba81e8e8008924716 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 1 Jun 2017 18:13:51 +0900 Subject: [PATCH 15/81] Avoid using nullptr (nullptr --> NULL) to keep C++03 support --- alm/fitting.cpp | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/alm/fitting.cpp b/alm/fitting.cpp index be54a569..ebbce9a7 100644 --- a/alm/fitting.cpp +++ b/alm/fitting.cpp @@ -87,11 +87,11 @@ void Fitting::fitmain() double *fsum_orig; double *param_tmp; - amat = nullptr; - amat_1D = nullptr; - fsum = nullptr; - fsum_orig = nullptr; - param_tmp = nullptr; + amat = NULL; + amat_1D = NULL; + fsum = NULL; + fsum_orig = NULL; + param_tmp = NULL; std::cout << " FITTING" << std::endl; std::cout << " =======" << std::endl << std::endl; From f5cd8d4686d2c2e627991b0c46dd7a24642add5c Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 1 Jun 2017 21:31:45 +0900 Subject: [PATCH 16/81] Slightly improve the performance of constraint_from_symmetry --- alm/constraint.cpp | 90 ++++++++++++++++++++++++++++++++++++---------- alm/constraint.h | 1 + 2 files changed, 72 insertions(+), 19 deletions(-) diff --git a/alm/constraint.cpp b/alm/constraint.cpp index 46382a64..c524e5bd 100644 --- a/alm/constraint.cpp +++ b/alm/constraint.cpp @@ -556,18 +556,17 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou int **xyzcomponent; int nparams; + double *arr_constraint; bool has_constraint_from_symm = false; - std::set list_found; + std::vector > const_mat; for (isym = 0; isym < symmetry->nsym; ++isym) { if (symmetry->sym_available[isym]) continue; has_constraint_from_symm = true; } - for (order = 0; order < maxorder; ++order) { - const_out[order].clear(); - } + for (order = 0; order < maxorder; ++order) const_out[order].clear(); if (has_constraint_from_symm) { std::cout << " Generating constraints from crystal symmetry ..." << std::endl; @@ -587,6 +586,8 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou } } + const_mat.clear(); + // Generate temporary list of parameters list_found.clear(); for (std::vector::iterator p = fcs->fc_set[order].begin(); @@ -602,25 +603,33 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou int nfcs = fcs->fc_set[order].size(); -#pragma omp parallel +#ifdef _OPENMP +#pragma omp parallel +#endif { + int j; int i_prim; - + int loc_nonzero; int *ind; int *atm_index, *atm_index_symm; int *xyz_index; double c_tmp; - double *arr_constraint; std::set::iterator iter_found; + std::vector const_now_omp; + std::vector > const_omp; - memory->allocate(arr_constraint, nparams); memory->allocate(ind, order + 2); memory->allocate(atm_index, order + 2); memory->allocate(atm_index_symm, order + 2); memory->allocate(xyz_index, order + 2); -#pragma omp for private(i, isym, ixyz) + const_omp.clear(); + const_now_omp.resize(nparams); + +#ifdef _OPENMP +#pragma omp for private(i, isym, ixyz) +#endif for (int ii = 0; ii < nfcs; ++ii) { FcProperty list_tmp = fcs->fc_set[order][ii]; @@ -637,9 +646,9 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou atm_index_symm[i] = symmetry->map_sym[atm_index[i]][isym]; if (!fcs->is_inprim(order + 2, atm_index_symm)) continue; - for (i = 0; i < nparams; ++i) arr_constraint[i] = 0.0; + for (i = 0; i < nparams; ++i) const_now_omp[i] = 0.0; - arr_constraint[list_tmp.mother] = -list_tmp.coef; + const_now_omp[list_tmp.mother] = -list_tmp.coef; for (ixyz = 0; ixyz < nxyz; ++ixyz) { for (i = 0; i < order + 2; ++i) @@ -652,32 +661,64 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou iter_found = list_found.find(FcProperty(order + 2, 1.0, ind, 1)); if (iter_found != list_found.end()) { c_tmp = fcs->coef_sym(order + 2, isym, xyz_index, xyzcomponent[ixyz]); - arr_constraint[(*iter_found).mother] += (*iter_found).coef * c_tmp; + const_now_omp[(*iter_found).mother] += (*iter_found).coef * c_tmp; } } + + if (!is_allzero(const_now_omp, loc_nonzero)) { + if (const_now_omp[loc_nonzero] < 0.0) { + for (j = 0; j < nparams; ++j) const_now_omp[j] *= -1.0; + } + const_omp.push_back(const_now_omp); + } + + } // close isym loop + - if (!is_allzero(nparams, arr_constraint)) { + // sort-->uniq the array + std::sort(const_omp.begin(), const_omp.end()); + const_omp.erase(std::unique(const_omp.begin(), const_omp.end()), + const_omp.end()); + + // Merge vectors #pragma omp critical - const_out[order].push_back(ConstraintClass(nparams, - arr_constraint)); + { + for (std::vector >::iterator it = const_omp.begin(); + it != const_omp.end(); ++it) { + const_mat.push_back(*it); } } - } + const_omp.clear(); + + } // close ii loop - memory->deallocate(arr_constraint); memory->deallocate(ind); memory->deallocate(atm_index); memory->deallocate(atm_index_symm); memory->deallocate(xyz_index); + + } // close openmp region + + memory->allocate(arr_constraint, nparams); + for (std::vector >::reverse_iterator it = const_mat.rbegin(); + it != const_mat.rend(); ++it) { + for (i = 0; i < (*it).size(); ++i) { + arr_constraint[i] = (*it)[i]; + } + const_out[order].push_back(ConstraintClass(nparams, + arr_constraint)); } + const_mat.clear(); memory->deallocate(xyzcomponent); + memory->deallocate(arr_constraint); + remove_redundant_rows(nparams, const_out[order], eps8); if (has_constraint_from_symm) { std::cout << " done." << std::endl; } - } + } // close loop order memory->deallocate(index_tmp); @@ -1614,7 +1655,6 @@ bool Constraint::is_allzero(const std::vector vec, int &loc) { loc = -1; for (int i = 0; i < vec.size(); ++i) { - // for(std::vector::const_iterator it = vec.begin(); it != vec.end(); ++it){ if (std::abs(vec[i]) > 0) { loc = i; return false; @@ -1623,6 +1663,18 @@ bool Constraint::is_allzero(const std::vector vec, int &loc) return true; } +bool Constraint::is_allzero(const std::vector vec, int &loc) +{ + loc = -1; + for (int i = 0; i < vec.size(); ++i) { + if (std::abs(vec[i]) > eps) { + loc = i; + return false; + } + } + return true; +} + void Constraint::setup_rotation_axis(bool flag[3][3]) { unsigned int mu, nu; diff --git a/alm/constraint.h b/alm/constraint.h index 54f96742..c5c36015 100644 --- a/alm/constraint.h +++ b/alm/constraint.h @@ -131,6 +131,7 @@ namespace ALM_NS void setup_rotation_axis(bool [3][3]); bool is_allzero(const int, const double *, const int nshift = 0); bool is_allzero(const std::vector, int &); + bool is_allzero(const std::vector, int &); void remove_redundant_rows(const int, std::vector &, const double tolerance = eps12); From 6eee623159a10db2a5d48a2c8513175aeb89a507 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 1 Jun 2017 21:45:08 +0900 Subject: [PATCH 17/81] Reformat the code --- alm/constraint.cpp | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/alm/constraint.cpp b/alm/constraint.cpp index c524e5bd..61846761 100644 --- a/alm/constraint.cpp +++ b/alm/constraint.cpp @@ -574,6 +574,8 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou memory->allocate(index_tmp, maxorder + 1); + const_mat.clear(); + for (order = 0; order < maxorder; ++order) { nparams = fcs->ndup[order].size(); @@ -586,8 +588,6 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou } } - const_mat.clear(); - // Generate temporary list of parameters list_found.clear(); for (std::vector::iterator p = fcs->fc_set[order].begin(); @@ -664,14 +664,14 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou const_now_omp[(*iter_found).mother] += (*iter_found).coef * c_tmp; } } - + if (!is_allzero(const_now_omp, loc_nonzero)) { if (const_now_omp[loc_nonzero] < 0.0) { for (j = 0; j < nparams; ++j) const_now_omp[j] *= -1.0; } const_omp.push_back(const_now_omp); - } - + } + } // close isym loop @@ -684,7 +684,7 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou #pragma omp critical { for (std::vector >::iterator it = const_omp.begin(); - it != const_omp.end(); ++it) { + it != const_omp.end(); ++it) { const_mat.push_back(*it); } } @@ -701,12 +701,12 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou memory->allocate(arr_constraint, nparams); for (std::vector >::reverse_iterator it = const_mat.rbegin(); - it != const_mat.rend(); ++it) { + it != const_mat.rend(); ++it) { for (i = 0; i < (*it).size(); ++i) { arr_constraint[i] = (*it)[i]; } const_out[order].push_back(ConstraintClass(nparams, - arr_constraint)); + arr_constraint)); } const_mat.clear(); From 14693c4a688f43c07f5a911b64dd8e4ffb57328f Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 12 Jun 2017 19:36:40 +0900 Subject: [PATCH 18/81] The P^{+} and P^{-} values saved in PREFIX.sps were opposite in the previous versions. --- anphon/phonon_dos.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/anphon/phonon_dos.cpp b/anphon/phonon_dos.cpp index d83c84d1..5fa4c0c8 100644 --- a/anphon/phonon_dos.cpp +++ b/anphon/phonon_dos.cpp @@ -510,8 +510,8 @@ void Dos::calc_total_scattering_phase_space(double **omega, sps_sum1 += multi * sps_tmp1; sps_sum2 += multi * sps_tmp2; - ret_mode[ik][is][0] = sps_tmp2; - ret_mode[ik][is][1] = sps_tmp1; + ret_mode[ik][is][0] = sps_tmp1; + ret_mode[ik][is][1] = sps_tmp2; } } From 982bce9e6f6fdca741cc5384afe9de380e2e786e Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 12 Jun 2017 20:38:39 +0900 Subject: [PATCH 19/81] Print multiplicity in V3 files --- anphon/relaxation.cpp | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index 9f53d358..4c2789fd 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -1255,7 +1255,7 @@ void Relaxation::perform_mode_analysis() std::string file_V3; std::ofstream ofs_V3; - int ik_irred; + int ik_irred, multi; unsigned int nk_size; unsigned int ib, is, js, k1, k2; std::vector triplet; @@ -1310,10 +1310,10 @@ void Relaxation::perform_mode_analysis() ofs_V3 << "# Frequency = " << writes->in_kayser(omega) << std::endl; ofs_V3 << "## Matrix elements |V3|^2 for given mode" << std::endl; ofs_V3 << "## q', j', omega(q'j') (cm^-1), q'', j'', "; - ofs_V3 << "omega(q''j'') (cm^-1), |V3(-qj,q'j',q''j'')| (cm^-2)" << std::endl; + ofs_V3 << "omega(q''j'') (cm^-1), |V3(-qj,q'j',q''j'')|^2 (cm^-2), multiplicity" << std::endl; for (j = 0; j < nk_size; ++j) { - + multi = static_cast(triplet[j].group.size()); k1 = triplet[j].group[0].ks[0]; k2 = triplet[j].group[0].ks[1]; @@ -1328,6 +1328,7 @@ void Relaxation::perform_mode_analysis() ofs_V3 << std::setw(15) << writes->in_kayser(dynamical->eval_phonon[k2][js]); ofs_V3 << std::setw(15) << v3norm[j][ib]; + ofs_V3 << std::setw(5) << multi; ofs_V3 << std::endl; ++ib; From 42e22e719d58ba01ebdc881642400485d3ef70a7 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Wed, 14 Jun 2017 21:08:33 +0900 Subject: [PATCH 20/81] Support FSTATE_W with ISMEAR = -1. --- anphon/relaxation.cpp | 216 +++++++++++++++++++++++++++++++++++++++--- anphon/relaxation.h | 5 + 2 files changed, 210 insertions(+), 11 deletions(-) diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index 9f53d358..2c1def3e 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -1227,6 +1227,183 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, } +void Relaxation::calc_frequency_resolved_final_state_tetrahedron(const unsigned int N, + double *T, + const double omega0, + const unsigned int M, + const double *omega, + const unsigned int ik_in, + const unsigned int snum, + double **ret) +{ + int i, j; + int ik, ib; + unsigned int jk; + + double multi; + int knum, knum_minus; + unsigned int is, js; + unsigned int k1, k2; + unsigned int arr[3]; + unsigned int npair_uniq; + + double omega_inner[2]; + double T_tmp; + double n1, n2; + double f1, f2; + double xk_tmp[3]; + + int ns2 = ns * ns; + + int *kmap_identity; + double **energy_tmp; + double **weight_tetra; + double **v3_arr; + double ***delta_arr; + + double epsilon = integration->epsilon; + + std::vector triplet; + + get_unique_triplet_k(ik_in, + use_triplet_symmetry, + sym_permutation, + triplet); + + for (i = 0; i < N; ++i) { + for (j = 0; j < M; ++j) { + ret[i][j] = 0.0; + } + } + + npair_uniq = triplet.size(); + + memory->allocate(v3_arr, npair_uniq, ns2); + memory->allocate(delta_arr, npair_uniq, ns2, 2); + + knum = kpoint->kpoint_irred_all[ik_in][0].knum; + knum_minus = kpoint->knum_minus[knum]; + + memory->allocate(kmap_identity, nk); + + for (i = 0; i < nk; ++i) kmap_identity[i] = i; + + +#ifdef _OPENMP +#pragma omp parallel private(is, js, k1, k2, xk_tmp, energy_tmp, i, weight_tetra, ik, jk, arr) +#endif + { + memory->allocate(energy_tmp, 3, nk); + memory->allocate(weight_tetra, 3, nk); + +#ifdef _OPENMP +#pragma omp for +#endif + for (ib = 0; ib < ns2; ++ib) { + is = ib / ns; + js = ib % ns; + + for (k1 = 0; k1 < nk; ++k1) { + + // Prepare two-phonon frequency for the tetrahedron method + + for (i = 0; i < 3; ++i) xk_tmp[i] = kpoint->xk[knum][i] - kpoint->xk[k1][i]; + + k2 = kpoint->get_knum(xk_tmp[0], xk_tmp[1], xk_tmp[2]); + + energy_tmp[0][k1] = dynamical->eval_phonon[k1][is] + dynamical->eval_phonon[k2][js]; + energy_tmp[1][k1] = dynamical->eval_phonon[k1][is] - dynamical->eval_phonon[k2][js]; + energy_tmp[2][k1] = -energy_tmp[1][k1]; + } + + for (i = 0; i < 3; ++i) { + integration->calc_weight_tetrahedron(nk, + kmap_identity, + weight_tetra[i], + energy_tmp[i], + omega0); + } + + // Loop for irreducible k points + for (ik = 0; ik < npair_uniq; ++ik) { + + delta_arr[ik][ib][0] = 0.0; + delta_arr[ik][ib][1] = 0.0; + + for (i = 0; i < triplet[ik].group.size(); ++i) { + jk = triplet[ik].group[i].ks[0]; + delta_arr[ik][ib][0] += weight_tetra[0][jk]; + delta_arr[ik][ib][1] += weight_tetra[1][jk] - weight_tetra[2][jk]; + } + + // Calculate the matrix element V3 only when the weight is nonzero. + if (delta_arr[ik][ib][0] > 0.0 || std::abs(delta_arr[ik][ib][1]) > 0.0) { + k1 = triplet[ik].group[0].ks[0]; + k2 = triplet[ik].group[0].ks[1]; + + arr[0] = ns * knum_minus + snum; + arr[1] = ns * k1 + is; + arr[2] = ns * k2 + js; + + v3_arr[ik][ib] = std::norm(V3(arr)); + } else { + v3_arr[ik][ib] = 0.0; + } + } + } + + memory->deallocate(energy_tmp); + memory->deallocate(weight_tetra); + } + + for (i = 0; i < N; ++i) { + + T_tmp = T[i]; + + for (ik = 0; ik < npair_uniq; ++ik) { + + k1 = triplet[ik].group[0].ks[0]; + k2 = triplet[ik].group[0].ks[1]; + + for (is = 0; is < ns; ++is) { + + omega_inner[0] = dynamical->eval_phonon[k1][is]; + f1 = thermodynamics->fB(omega_inner[0], T_tmp); + + for (js = 0; js < ns; ++js) { + + omega_inner[1] = dynamical->eval_phonon[k2][js]; + f2 = thermodynamics->fB(omega_inner[1], T_tmp); + + n1 = f1 + f2 + 1.0; + n2 = f1 - f2; +#ifdef _OPENMP +#pragma omp parallel for +#endif + for (j = 0; j < M; ++j) { + ret[i][j] += v3_arr[ik][ns * is + js] + * (n1 * delta_arr[ik][ns * is + js][0] + - n2 * delta_arr[ik][ns * is + js][1]) + * delta_gauss(omega[j] - omega_inner[0], epsilon); + } + } + } + } + } + + for (i = 0; i < N; ++i) { + for (j = 0; j < M; ++j) { + ret[i][j] *= pi * std::pow(0.5, 4); + } + } + + memory->deallocate(v3_arr); + memory->deallocate(delta_arr); + memory->deallocate(kmap_identity); + + triplet.clear(); +} + void Relaxation::perform_mode_analysis() { unsigned int i, j; @@ -1686,10 +1863,10 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, std::cout << " FSTATE_W = 1 : Calculate the frequency-resolved final state amplitude" << std::endl; std::cout << " due to 3-phonon interactions." << std::endl; - if (integration->ismear == -1) { - error->exit("print_frequency_resolved_final_state", - "Sorry, ISMEAR=-1 cannot be used with FSTATE_W = 1"); - } + // if (integration->ismear == -1) { + // error->exit("print_frequency_resolved_final_state", + // "Sorry, ISMEAR=-1 cannot be used with FSTATE_W = 1"); + // } } for (i = 0; i < kslist.size(); ++i) { @@ -1712,9 +1889,26 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, << writes->in_kayser(omega0) << std::endl; } - calc_frequency_resolved_final_state(NT, T_arr, omega0, dos->n_energy, - freq_array, kpoint->kmap_to_irreducible[knum], - snum, gamma_final); + if (integration->ismear == -1) { + calc_frequency_resolved_final_state_tetrahedron(NT, + T_arr, + omega0, + dos->n_energy, + freq_array, + kpoint->kmap_to_irreducible[knum], + snum, + gamma_final); + } else { + calc_frequency_resolved_final_state(NT, + T_arr, + omega0, + dos->n_energy, + freq_array, + kpoint->kmap_to_irreducible[knum], + snum, + gamma_final); + } + if (mympi->my_rank == 0) { @@ -1815,7 +2009,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, double omega_sum[3]; double frac; int knum_triangle[3]; - std::vector > ***kplist_conserved; + std::vector> ***kplist_conserved; std::vector ***kplist_for_target_mode; std::vector xk_vec; double xk_norm[3], xk_tmp[3]; @@ -2063,7 +2257,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (is = 0; is < ns; ++is) { for (js = 0; js < ns; ++js) { - for (std::vector >::const_iterator it2 = kplist_conserved[is][js][0].begin(); + for (std::vector>::const_iterator it2 = kplist_conserved[is][js][0].begin(); it2 != kplist_conserved[is][js][0].end(); ++it2) { for (k = 0; k < 3; ++k) { @@ -2086,7 +2280,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, i, 0)); } - for (std::vector >::const_iterator it2 = kplist_conserved[is][js][1].begin(); + for (std::vector>::const_iterator it2 = kplist_conserved[is][js][1].begin(); it2 != kplist_conserved[is][js][1].end(); ++it2) { for (k = 0; k < 3; ++k) { @@ -2142,7 +2336,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, memory->deallocate(kplist_conserved); - std::vector > **final_state_xy; + std::vector> **final_state_xy; std::vector triplet_xyG; std::vector small_group_k; double pos_x, pos_y; diff --git a/anphon/relaxation.h b/anphon/relaxation.h index c2d891d9..2c04f232 100644 --- a/anphon/relaxation.h +++ b/anphon/relaxation.h @@ -186,6 +186,11 @@ namespace PHON_NS const unsigned int, const double *, const unsigned int, const unsigned int, double **); + void calc_frequency_resolved_final_state_tetrahedron(const unsigned int, + double *, const double, + const unsigned int, const double *, + const unsigned int, const unsigned int, + double **); void print_momentum_resolved_final_state(const unsigned int, double *, const double); void print_frequency_resolved_final_state(const unsigned int, double *); From c6b6d41e73f9f98a5d5ce08f930c0ae89225a596 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Wed, 14 Jun 2017 21:18:06 +0900 Subject: [PATCH 21/81] Move back to C++03 standard --- anphon/kpoint.cpp | 2 +- anphon/relaxation.cpp | 18 +++++++++--------- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/anphon/kpoint.cpp b/anphon/kpoint.cpp index 72302d5a..bc54bb59 100644 --- a/anphon/kpoint.cpp +++ b/anphon/kpoint.cpp @@ -62,7 +62,7 @@ Kpoint::~Kpoint() void Kpoint::kpoint_setups(std::string mode) { - small_group_of_k = nullptr; + small_group_of_k = NULL; symmetry->symmetry_flag = true; unsigned int i, j; diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index e2381be3..87024b96 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -262,7 +262,7 @@ void Relaxation::prepare_relative_vector(std::vector fcs_in, unsigned int tran_tmp; unsigned int icount = 0; - for (std::vector::const_iterator it = fcs_in.cbegin(); it != fcs_in.cend(); ++it) { + for (std::vector::const_iterator it = fcs_in.begin(); it != fcs_in.end(); ++it) { atm_super.clear(); atm_prim.clear(); @@ -316,7 +316,7 @@ void Relaxation::prepare_group_of_force_constants(std::vector arr_old.push_back(-1); } - for (std::vector::const_iterator it = fcs_in.cbegin(); it != fcs_in.cend(); ++it) { + for (std::vector::const_iterator it = fcs_in.begin(); it != fcs_in.end(); ++it) { arr_tmp.clear(); @@ -341,7 +341,7 @@ void Relaxation::prepare_group_of_force_constants(std::vector arr_old.push_back(-1); } - for (std::vector::const_iterator it = fcs_in.cbegin(); it != fcs_in.cend(); ++it) { + for (std::vector::const_iterator it = fcs_in.begin(); it != fcs_in.end(); ++it) { arr_tmp.clear(); @@ -2010,7 +2010,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, double omega_sum[3]; double frac; int knum_triangle[3]; - std::vector> ***kplist_conserved; + std::vector > ***kplist_conserved; std::vector ***kplist_for_target_mode; std::vector xk_vec; double xk_norm[3], xk_tmp[3]; @@ -2149,8 +2149,8 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, // Find a list of k points which satisfy the energy conservation - for (std::vector::const_iterator it = kpoint->kp_planes_tri[i].cbegin(); - it != kpoint->kp_planes_tri[i].cend(); ++it) { + for (std::vector::const_iterator it = kpoint->kp_planes_tri[i].begin(); + it != kpoint->kp_planes_tri[i].end(); ++it) { // K point indexes for each triangle for (k = 0; k < 3; ++k) knum_triangle[k] = (*it).knum[k]; @@ -2258,7 +2258,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (is = 0; is < ns; ++is) { for (js = 0; js < ns; ++js) { - for (std::vector>::const_iterator it2 = kplist_conserved[is][js][0].begin(); + for (std::vector >::const_iterator it2 = kplist_conserved[is][js][0].begin(); it2 != kplist_conserved[is][js][0].end(); ++it2) { for (k = 0; k < 3; ++k) { @@ -2281,7 +2281,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, i, 0)); } - for (std::vector>::const_iterator it2 = kplist_conserved[is][js][1].begin(); + for (std::vector >::const_iterator it2 = kplist_conserved[is][js][1].begin(); it2 != kplist_conserved[is][js][1].end(); ++it2) { for (k = 0; k < 3; ++k) { @@ -2337,7 +2337,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, memory->deallocate(kplist_conserved); - std::vector> **final_state_xy; + std::vector > **final_state_xy; std::vector triplet_xyG; std::vector small_group_k; double pos_x, pos_y; From 47de9fe8fc1f3952462e1884addf49c90c4558c1 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Wed, 14 Jun 2017 22:06:19 +0900 Subject: [PATCH 22/81] Improved the efficiency of FSTATE_W mode with ISMEAR = -1 --- anphon/relaxation.cpp | 48 ++++++++++++++++++++++++++----------------- 1 file changed, 29 insertions(+), 19 deletions(-) diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index 87024b96..ad012c73 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -1252,6 +1252,7 @@ void Relaxation::calc_frequency_resolved_final_state_tetrahedron(const unsigned double n1, n2; double f1, f2; double xk_tmp[3]; + double v3_tmp; int ns2 = ns * ns; @@ -1260,6 +1261,7 @@ void Relaxation::calc_frequency_resolved_final_state_tetrahedron(const unsigned double **weight_tetra; double **v3_arr; double ***delta_arr; + double prod_tmp[2]; double epsilon = integration->epsilon; @@ -1356,42 +1358,50 @@ void Relaxation::calc_frequency_resolved_final_state_tetrahedron(const unsigned memory->deallocate(weight_tetra); } - for (i = 0; i < N; ++i) { - - T_tmp = T[i]; - for (ik = 0; ik < npair_uniq; ++ik) { - - k1 = triplet[ik].group[0].ks[0]; - k2 = triplet[ik].group[0].ks[1]; + for (ik = 0; ik < npair_uniq; ++ik) { - for (is = 0; is < ns; ++is) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { - omega_inner[0] = dynamical->eval_phonon[k1][is]; - f1 = thermodynamics->fB(omega_inner[0], T_tmp); + v3_tmp = v3_arr[ik][ns*is + js]; - for (js = 0; js < ns; ++js) { + if (v3_tmp > eps) { + k1 = triplet[ik].group[0].ks[0]; + k2 = triplet[ik].group[0].ks[1]; + omega_inner[0] = dynamical->eval_phonon[k1][is]; omega_inner[1] = dynamical->eval_phonon[k2][js]; - f2 = thermodynamics->fB(omega_inner[1], T_tmp); - n1 = f1 + f2 + 1.0; - n2 = f1 - f2; #ifdef _OPENMP -#pragma omp parallel for +#pragma omp parallel for private(f1, f2, n1, n2, prod_tmp, j) #endif - for (j = 0; j < M; ++j) { - ret[i][j] += v3_arr[ik][ns * is + js] + for (i = 0; i < N; ++i) { + + f1 = thermodynamics->fB(omega_inner[0], T[i]); + f2 = thermodynamics->fB(omega_inner[1], T[i]); + + n1 = f1 + f2 + 1.0; + n2 = f1 - f2; + + prod_tmp[0] = v3_tmp * (n1 * delta_arr[ik][ns * is + js][0] - - n2 * delta_arr[ik][ns * is + js][1]) - * delta_gauss(omega[j] - omega_inner[0], epsilon); + - n2 * delta_arr[ik][ns * is + js][1]); + + for (j = 0; j < M; ++j) { + ret[i][j] += prod_tmp[0] * delta_gauss(omega[j] - omega_inner[0], epsilon); + } } + } } } } for (i = 0; i < N; ++i) { +#ifdef _OPENMP +#pragma omp parallel for +#endif for (j = 0; j < M; ++j) { ret[i][j] *= pi * std::pow(0.5, 4); } From 9493108dfcdc6c180a89d1793437ac751d467c69 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Wed, 14 Jun 2017 22:42:17 +0900 Subject: [PATCH 23/81] Seperate print out of emission and absorption processes for FSTATE_W --- anphon/relaxation.cpp | 62 ++++++++++++++++++++++++------------------- anphon/relaxation.h | 4 +-- 2 files changed, 36 insertions(+), 30 deletions(-) diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index ad012c73..f1a2c50d 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -1119,7 +1119,7 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, const double *omega, const unsigned int ik_in, const unsigned int snum, - double **ret) + double ***ret) { int i, j, ik; @@ -1134,7 +1134,7 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, double n1, n2; double f1, f2; double prod_tmp[2]; - double **ret_mpi; + double ***ret_mpi; double epsilon = integration->epsilon; @@ -1146,11 +1146,12 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, triplet); - memory->allocate(ret_mpi, N, M); + memory->allocate(ret_mpi, N, M, 2); for (i = 0; i < N; ++i) { for (j = 0; j < M; ++j) { - ret_mpi[i][j] = 0.0; + ret_mpi[i][j][0] = 0.0; + ret_mpi[i][j][1] = 0.0; } } @@ -1191,9 +1192,12 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, - delta_lorentz(omega0 - omega_inner[0] + omega_inner[1], epsilon)); for (j = 0; j < M; ++j) { - ret_mpi[i][j] += v3_tmp * multi + ret_mpi[i][j][0] += v3_tmp * multi * delta_lorentz(omega[j] - omega_inner[0], epsilon) - * (prod_tmp[0] + prod_tmp[1]); + * prod_tmp[0]; + ret_mpi[i][j][1] += v3_tmp * multi + * delta_lorentz(omega[j] - omega_inner[0], epsilon) + * prod_tmp[1]; } } else if (integration->ismear == 1) { prod_tmp[0] = n1 @@ -1204,9 +1208,12 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, - delta_gauss(omega0 - omega_inner[0] + omega_inner[1], epsilon)); for (j = 0; j < M; ++j) { - ret_mpi[i][j] += v3_tmp * multi + ret_mpi[i][j][0] += v3_tmp * multi + * delta_gauss(omega[j] - omega_inner[0], epsilon) + * prod_tmp[0]; + ret_mpi[i][j][1] += v3_tmp * multi * delta_gauss(omega[j] - omega_inner[0], epsilon) - * (prod_tmp[0] + prod_tmp[1]); + * prod_tmp[1]; } } @@ -1216,11 +1223,12 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, } for (i = 0; i < N; ++i) { for (j = 0; j < M; ++j) { - ret_mpi[i][j] *= pi * std::pow(0.5, 4) / static_cast(nk); + ret_mpi[i][j][0] *= pi * std::pow(0.5, 4) / static_cast(nk); + ret_mpi[i][j][1] *= pi * std::pow(0.5, 4) / static_cast(nk); } } - MPI_Reduce(&ret_mpi[0][0], &ret[0][0], N * M, MPI_DOUBLE, MPI_SUM, 0, MPI_COMM_WORLD); + MPI_Reduce(&ret_mpi[0][0][0], &ret[0][0][0], 2 * N * M, MPI_DOUBLE, MPI_SUM, 0, MPI_COMM_WORLD); memory->deallocate(ret_mpi); triplet.clear(); @@ -1234,7 +1242,7 @@ void Relaxation::calc_frequency_resolved_final_state_tetrahedron(const unsigned const double *omega, const unsigned int ik_in, const unsigned int snum, - double **ret) + double ***ret) { int i, j; int ik, ib; @@ -1274,7 +1282,8 @@ void Relaxation::calc_frequency_resolved_final_state_tetrahedron(const unsigned for (i = 0; i < N; ++i) { for (j = 0; j < M; ++j) { - ret[i][j] = 0.0; + ret[i][j][0] = 0.0; + ret[i][j][1] = 0.0; } } @@ -1384,12 +1393,12 @@ void Relaxation::calc_frequency_resolved_final_state_tetrahedron(const unsigned n1 = f1 + f2 + 1.0; n2 = f1 - f2; - prod_tmp[0] = v3_tmp - * (n1 * delta_arr[ik][ns * is + js][0] - - n2 * delta_arr[ik][ns * is + js][1]); + prod_tmp[0] = v3_tmp * n1 * delta_arr[ik][ns * is + js][0]; + prod_tmp[1] = -v3_tmp * n2 * delta_arr[ik][ns * is + js][1]; for (j = 0; j < M; ++j) { - ret[i][j] += prod_tmp[0] * delta_gauss(omega[j] - omega_inner[0], epsilon); + ret[i][j][0] += prod_tmp[0] * delta_gauss(omega[j] - omega_inner[0], epsilon); + ret[i][j][1] += prod_tmp[1] * delta_gauss(omega[j] - omega_inner[0], epsilon); } } @@ -1403,7 +1412,8 @@ void Relaxation::calc_frequency_resolved_final_state_tetrahedron(const unsigned #pragma omp parallel for #endif for (j = 0; j < M; ++j) { - ret[i][j] *= pi * std::pow(0.5, 4); + ret[i][j][0] *= pi * std::pow(0.5, 4); + ret[i][j][1] *= pi * std::pow(0.5, 4); } } @@ -1855,13 +1865,13 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, int i, j; unsigned int knum, snum; double omega, omega0; - double **gamma_final; + double ***gamma_final; double *freq_array; int ienergy; std::ofstream ofs_omega; std::string file_omega; - memory->allocate(gamma_final, NT, dos->n_energy); + memory->allocate(gamma_final, NT, dos->n_energy, 2); memory->allocate(freq_array, dos->n_energy); for (i = 0; i < dos->n_energy; ++i) { @@ -1873,11 +1883,6 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, std::cout << std::endl; std::cout << " FSTATE_W = 1 : Calculate the frequency-resolved final state amplitude" << std::endl; std::cout << " due to 3-phonon interactions." << std::endl; - - // if (integration->ismear == -1) { - // error->exit("print_frequency_resolved_final_state", - // "Sorry, ISMEAR=-1 cannot be used with FSTATE_W = 1"); - // } } for (i = 0; i < kslist.size(); ++i) { @@ -1939,7 +1944,7 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, ofs_omega << "# Frequency = " << writes->in_kayser(omega0) << std::endl; ofs_omega << "## Frequency-resolved final state amplitude for given modes" << std::endl; - ofs_omega << "## Gamma[omega][temperature] in cm^-1"; + ofs_omega << "## Gamma[omega][temperature] (absorption, emission)"; ofs_omega << std::endl; ofs_omega << "## "; @@ -1951,9 +1956,10 @@ void Relaxation::print_frequency_resolved_final_state(const unsigned int NT, omega = dos->energy_dos[ienergy]; ofs_omega << std::setw(10) << omega; - for (j = 0; j < NT; ++j) - ofs_omega << std::setw(15) - << writes->in_kayser(gamma_final[j][ienergy]); + for (j = 0; j < NT; ++j) { + ofs_omega << std::setw(15) << gamma_final[j][ienergy][1]; + ofs_omega << std::setw(15) << gamma_final[j][ienergy][0]; + } ofs_omega << std::endl; } diff --git a/anphon/relaxation.h b/anphon/relaxation.h index 2c04f232..553bcb09 100644 --- a/anphon/relaxation.h +++ b/anphon/relaxation.h @@ -185,12 +185,12 @@ namespace PHON_NS void calc_frequency_resolved_final_state(const unsigned int, double *, const double, const unsigned int, const double *, const unsigned int, const unsigned int, - double **); + double ***); void calc_frequency_resolved_final_state_tetrahedron(const unsigned int, double *, const double, const unsigned int, const double *, const unsigned int, const unsigned int, - double **); + double ***); void print_momentum_resolved_final_state(const unsigned int, double *, const double); void print_frequency_resolved_final_state(const unsigned int, double *); From 4270568f2ca67ad29866c84fa6c6bcdff01087b2 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 3 Aug 2017 19:05:48 +0900 Subject: [PATCH 24/81] Added a new search tag for atomic forces in QE ( > version 6) --- tools/extract.py | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/tools/extract.py b/tools/extract.py index 88672c11..41ec42d0 100755 --- a/tools/extract.py +++ b/tools/extract.py @@ -420,6 +420,7 @@ def print_displacements_QE(pwout_files, def get_atomicforces_QE(pwout_file): search_tag = "Forces acting on atoms (Ry/au):" + search_tag_QE6 = "Forces acting on atoms (cartesian axes, Ry/au):" found_tag = False @@ -430,7 +431,7 @@ def get_atomicforces_QE(pwout_file): while line: - if search_tag in line: + if search_tag in line or search_tag_QE6 in line: found_tag = True f.readline() @@ -444,7 +445,9 @@ def get_atomicforces_QE(pwout_file): f.close() if not found_tag: - print "%s tag not found in %s" % (search_tag, pwout_file) + print "following search tags not found in %s" % pwout_file + print search_tag + print search_tag_QE6 exit(1) return np.array(force, dtype=np.float) From 50436cae49ef5f7d95a7d282c7f33564153d2907 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Fri, 4 Aug 2017 14:27:21 +0900 Subject: [PATCH 25/81] Resolving an issue for analyze_phonons.cpp when reading data generated by anphon with DT = 0 --- tools/analyze_phonons.cpp | 1 + 1 file changed, 1 insertion(+) diff --git a/tools/analyze_phonons.cpp b/tools/analyze_phonons.cpp index ddbcb3f6..0d3968c2 100644 --- a/tools/analyze_phonons.cpp +++ b/tools/analyze_phonons.cpp @@ -52,6 +52,7 @@ int main(int argc, char *argv[]) } ifs >> tmin >> tmax >> dt; + if (abs(dt) < eps && (tmin == tmax)) dt = 1.0; nt = static_cast((tmax - tmin) / dt) + 1; allocate(temp, nt); for (i = 0; i < nt; ++i) temp[i] = tmin + dt * static_cast(i); From b8f4b102ae64d2104252bf4bc3cee9792f11546e Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Fri, 27 Oct 2017 22:12:36 +0900 Subject: [PATCH 26/81] Implement a new interface to the LAMMPS code --- tools/displace.py | 96 ++++++++++++++++++--- tools/extract.py | 207 ++++++++++++++++++++++++++++++++++++++++++++-- 2 files changed, 285 insertions(+), 18 deletions(-) diff --git a/tools/displace.py b/tools/displace.py index 586a9662..5b16174c 100755 --- a/tools/displace.py +++ b/tools/displace.py @@ -40,6 +40,9 @@ metavar='orig.cg', help="xTAPP CG file with equilibrium atomic \ positions (default: None)") +parser.add_option('--LAMMPS', + metavar='orig.lammps', + help="LAMMPS structure file with equilibrium atomic positions (default: None)") # Functions for VASP @@ -101,7 +104,7 @@ def write_POSCAR(prefix, counter, header, nzerofills, f.write("%s\n" % "1.0") for i in range(3): - f.write("%20.14f %20.14f %20.14f\n" % (lavec[0][i], + f.write("%20.15f %20.15f %20.15f\n" % (lavec[0][i], lavec[1][i], lavec[2][i])) @@ -118,7 +121,7 @@ def write_POSCAR(prefix, counter, header, nzerofills, for i in range(len(disp)): for j in range(3): - f.write("%20.16f" % (coord[i][j] + disp[i][j])) + f.write("%20.15f" % (coord[i][j] + disp[i][j])) f.write("\n") f.close() @@ -656,7 +659,7 @@ def generate_QE_input(prefix, suffix, counter, nzerofills, list_namelist, f.write("ATOMIC_POSITIONS crystal\n") for i in range(nat): - f.write("%s %20.16f %20.16f %20.16f\n" % (kd_symbol[i], + f.write("%s %20.15f %20.15f %20.15f\n" % (kd_symbol[i], x[i][0] + u[i, 0], x[i][1] + u[i, 1], x[i][2] + u[i, 2])) @@ -879,7 +882,8 @@ def gen_CG(prefix, suffix, counter, nzerofills, str_header, f.write("%s" % str_header) for i in range(nat): - f.write("%i %20.16f %20.16f %20.16f\n" % (kd[i], x[i][0] + u[i, 0], + f.write("%i %20.15f %20.15f %20.15f\n" % (kd[i], + x[i][0] + u[i, 0], x[i][1] + u[i, 1], x[i][2] + u[i, 2])) @@ -913,6 +917,53 @@ def gen_CG(prefix, suffix, counter, nzerofills, str_header, f.close() +# Functions for LAMMPS + +def read_lammps_structure(file_in): + + f = open(file_in, 'r') + header_comment = f.readline() + + common_settings = [] + + for line in f: + if "Atoms" in line: + break + common_settings.append(line.rstrip()) + + atoms = [] + for line in f: + if line.strip(): + atoms.append(line.rstrip().split()) + + atoms = np.array(atoms) + nat = len(atoms) + kd = np.array(atoms[:,1], dtype=np.int) + x = np.array(atoms[:,2:5], dtype=np.float64) + + return common_settings, nat, x, kd + + +def write_lammps_structure(prefix, counter, header, + common_settings, nat, kd, x_cart, disp): + + filename = prefix + str(counter).zfill(nzerofills) + ".lammps" + f = open(filename, 'w') + f.write("%s\n" % header) + + for line in common_settings: + f.write("%s\n" % line) + + f.write("%s\n\n" % "Atoms") + for i in range(nat): + f.write("%5d %3d" % (i + 1, kd[i])) + for j in range(3): + f.write("%20.15f" % (x_cart[i][j] + disp[i][j])) + f.write("\n") + f.write("\n") + f.close() + + # Other functions def parse_displacement_patterns(files_in): @@ -1003,8 +1054,9 @@ def gen_displacement(counter_in, pattern, disp_mag, nat, invlavec): poscar_header += ")" - for i in range(nat): - disp[i] = np.dot(disp[i], invlavec.T) + if invlavec is not None: + for i in range(nat): + disp[i] = np.dot(disp[i], invlavec.T) return poscar_header, disp @@ -1043,13 +1095,17 @@ def get_number_of_zerofill(npattern): please type\n$ python displace.py -h" exit(1) - if options.VASP is None and options.QE is None and options.xTAPP is None: - print "Error : Either --VASP, --QE, or --xTAPP option must be given." + conditions = [options.VASP is None, + options.QE is None, + options.xTAPP is None, + options.LAMMPS is None] + + if conditions.count(True) == len(conditions): + print "Error : Either --VASP, --QE, --xTAPP, --LAMMPS option must be given." exit(1) - elif options.VASP and options.QE or options.VASP and options.xTAPP or \ - options.QE and options.xTAPP: - print "Error : --VASP, --QE, and --xTAPP cannot be given simultaneously." + elif len(conditions) - conditions.count(True) > 1: + print "Error : --VASP, --QE, --xTAPP, and --LAMMPS cannot be given simultaneously." exit(1) elif options.VASP: @@ -1067,6 +1123,11 @@ def get_number_of_zerofill(npattern): print "--xTAPP option is given: Generate input files for xTAPP." print + elif options.LAMMPS: + code = "LAMMPS" + print "--LAMMPS option is given: Generate input files for LAMMPS." + print + # Assign the magnitude of displacements if options.mag is None: options.mag = "0.02" @@ -1099,6 +1160,10 @@ def get_number_of_zerofill(npattern): elif code == "xTAPP": str_outfiles = "%s{counter}.cg" % prefix file_original = options.xTAPP + + elif code == "LAMMPS": + str_outfiles = "%s{counter}.lammps" % prefix + file_original = options.LAMMPS # Read the original file if code == "VASP": @@ -1115,6 +1180,10 @@ def get_number_of_zerofill(npattern): str_header, nat, nkd, aa, aa_inv, x_frac, kd = read_CG(file_original) suffix = "cg" + elif code == "LAMMPS": + common_settings, nat, x_cart, kd = read_lammps_structure(file_original) + aa_inv = None + print "Original file : %s" % file_original print "Output file format : %s" % str_outfiles print "Magnitude of displacements : %s Angstrom" % disp_length @@ -1139,6 +1208,7 @@ def get_number_of_zerofill(npattern): list_ATOMIC_SPECIES, list_K_POINTS, list_CELL_PARAMETERS, list_OCCUPATIONS, nat, kd_symbol, x_frac, disp) + elif code == "xTAPP": nsym = 1 symop = [] @@ -1149,5 +1219,9 @@ def get_number_of_zerofill(npattern): gen_CG(prefix, suffix, counter, nzerofills, str_header, nat, kd, x_frac, disp, nsym, symop, denom_tran, has_inv) + elif code == "LAMMPS": + write_lammps_structure(prefix, counter, header, + common_settings, nat, kd, x_cart, disp) + print print "All input files are created." diff --git a/tools/extract.py b/tools/extract.py index 41ec42d0..b5fb07ca 100755 --- a/tools/extract.py +++ b/tools/extract.py @@ -55,10 +55,15 @@ help="xTAPP CG file with equilibrium atomic \ positions (default: None)") +parser.add_option('--LAMMPS', + metavar='orig.lammps', + help="LAMMPS structure file with equilibrium atomic positions (default: None)") + parser.add_option('--get', help="specify which quantity to extract. \ Available options are 'disp', 'force' and 'energy'.") + parser.add_option('--unit', action="store", type="string", @@ -736,6 +741,162 @@ def print_energies_xTAPP(str_files, # end functions for xTAPP + +# Functions for LAMMPS + + +def get_coordinate_LAMMPS(lammps_dump_file): + + add_flag = False + + coord = [] + + with open(lammps_dump_file) as f: + for line in f: + if "ITEM:" in line and "ITEM: ATOMS x y z " not in line: + add_flag = False + continue + elif "ITEM: ATOMS x y z " in line: + add_flag = True + continue + + if add_flag: + if line.strip(): + coord.extend([float(t) for t in line.strip().split()]) + + return np.array(coord) + + +def get_atomicforces_LAMMPS(lammps_dump_file): + + add_flag = False + + force = [] + + with open(lammps_dump_file) as f: + for line in f: + if "ITEM:" in line and "ITEM: ATOMS fx fy fz " not in line: + add_flag = False + continue + elif "ITEM: ATOMS fx fy fz " in line: + add_flag = True + continue + + if add_flag: + if line.strip(): + force.extend([float(t) for t in line.strip().split()]) + + return np.array(force) + + +def print_displacements_LAMMPS(lammps_files, + nat, x_cart0, + require_conversion, + conversion_factor, + file_offset): + + if file_offset is None: + disp_offset = np.zeros((nat, 3)) + else: + dummy, nat_tmp, x0_offset, kd_offset = read_lammps_structure(file_offset) + if nat_tmp != nat: + print "File %s contains too many/few position entries" % file_offset + + disp_offset = x0_offset - x_cart0 + + # Automatic detection of the input format + + is_dumped_file = False + f = open(lammps_files[0], 'r') + for line in f: + if "ITEM: TIMESTEP" in line: + is_dumped_file = True + break + f.close() + + if is_dumped_file: + + ## This version supports reading the data from MD trajectory + + for search_target in lammps_files: + + x = get_coordinate_LAMMPS(search_target) + ndata = len(x) / (3 * nat) + x = np.reshape(x, (ndata, nat, 3)) + + for idata in range(ndata): + disp = x[idata, :, :] - x_cart0 - disp_offset + + if require_conversion: + disp *= conversion_factor + + for i in range(nat): + print "%20.14f %20.14f %20.14f" % (disp[i, 0], + disp[i, 1], + disp[i, 2]) + + else: + + for search_target in lammps_files: + + dummy, nat_tmp, x_cart, kd_tmp = read_lammps_structure(search_target) + if nat_tmp != nat: + print "File %s contains too many/few position entries" % search_target + + disp = x_cart - x_cart0 - disp_offset + + if require_conversion: + disp *= conversion_factor + + for i in range(nat): + print "%20.14f %20.14f %20.14f" % (disp[i, 0], + disp[i, 1], + disp[i, 2]) + + +def print_atomicforces_LAMMPS(lammps_files, nat, + require_conversion, + conversion_factor, + file_offset): + + if file_offset is None: + force_offset = np.zeros((nat, 3)) + else: + data = get_atomicforces_LAMMPS(file_offset) + try: + force_offset = np.reshape(data, (nat, 3)) + except: + print "File %s contains too many position entries" % file_offset + + + # Automatic detection of the input format + + is_dumped_file = False + f = open(lammps_files[0], 'r') + for line in f: + if "ITEM: TIMESTEP" in line: + is_dumped_file = True + break + f.close() + + for search_target in lammps_files: + + force = get_atomicforces_LAMMPS(search_target) + ndata = len(force) / (3 * nat) + force = np.reshape(force, (ndata, nat, 3)) + + for idata in range(ndata): + f = force[idata, :, :] - force_offset + + if require_conversion: + f *= conversion_factor + + for i in range(nat): + print "%19.11E %19.11E %19.11E" % (f[i][0], + f[i][1], + f[i][2]) + + # Other functions def refold(x): @@ -762,17 +923,20 @@ def refold(x): $ python displace.py -h" exit(1) - Bohr_radius = 0.52917721092 + Bohr_radius = 0.52917721067 Rydberg_to_eV = 13.60569253 - if options.VASP is None and options.QE is None and options.xTAPP is None: - print "Error : Either --VASP, --QE, or --xTAPP option must be given." + conditions = [options.VASP is None, + options.QE is None, + options.xTAPP is None, + options.LAMMPS is None] + + if conditions.count(True) == len(conditions): + print "Error : Either --VASP, --QE, --xTAPP, --LAMMPS option must be given." exit(1) - elif options.VASP and options.QE or options.VASP and options.xTAPP or\ - options.QE and options.xTAPP: - print "Error : --VASP, --QE, and --xTAPP \ -cannot be given simultaneously." + elif len(conditions) - conditions.count(True) > 1: + print "Error : --VASP, --QE, --xTAPP, and --LAMMPS cannot be given simultaneously." exit(1) elif options.VASP: @@ -844,6 +1008,24 @@ def refold(x): print "Error : Invalid option for --unit" exit(1) + elif options.LAMMPS: + code = "LAMMPS" + file_original = options.LAMMPS + + if options.get == "energy": + print("--get energy is not supported for LAMMPS") + exit(1) + + if options.unitname == "eV": + convert_unit = False + disp_conv_factor = 1.0 + energy_conv_factor = 1.0 + + else: + convert_unit = True + disp_conv_factor = 1.0 / Bohr_radius + energy_conv_factor = 1.0 / Rydberg_to_eV + force_conv_factor = energy_conv_factor / disp_conv_factor print_disp = False @@ -870,6 +1052,9 @@ def refold(x): elif code == "xTAPP": aa, nat, x_frac0 = read_CG_mod(file_original) + + elif code == "LAMMPS": + common_settings, nat, x_cart0, kd = read_lammps_structure(file_original) # Print data @@ -886,6 +1071,10 @@ def refold(x): print_displacements_xTAPP(file_results, aa, nat, x_frac0, convert_unit, disp_conv_factor, options.offset) + elif code == "LAMMPS": + print_displacements_LAMMPS(file_results, nat, x_cart0, + convert_unit, disp_conv_factor, options.offset) + elif print_force: if code == "VASP": print_atomicforces_VASP(file_results, np.sum(nats), @@ -899,6 +1088,10 @@ def refold(x): print_atomicforces_xTAPP(file_results, nat, convert_unit, force_conv_factor, options.offset) + elif code == "LAMMPS": + print_atomicforces_LAMMPS(file_results, nat, + convert_unit, force_conv_factor, options.offset) + elif print_energy: if code == "VASP": print_energies_VASP(file_results, convert_unit, From c444a7b9d0e2666887cbaf20a0402c3aad14381c Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Fri, 27 Oct 2017 22:29:13 +0900 Subject: [PATCH 27/81] In LAMMPS, we should dump "xu yu zu" instead of "x y z" to avoid wrapping. --- tools/extract.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/extract.py b/tools/extract.py index b5fb07ca..fbdb0c5b 100755 --- a/tools/extract.py +++ b/tools/extract.py @@ -753,10 +753,10 @@ def get_coordinate_LAMMPS(lammps_dump_file): with open(lammps_dump_file) as f: for line in f: - if "ITEM:" in line and "ITEM: ATOMS x y z " not in line: + if "ITEM:" in line and "ITEM: ATOMS xu yu zu" not in line: add_flag = False continue - elif "ITEM: ATOMS x y z " in line: + elif "ITEM: ATOMS xu yu zu" in line: add_flag = True continue From 774ba9604daf5d6722b6c7745a398d094ca8bb23 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sat, 28 Oct 2017 20:17:16 +0900 Subject: [PATCH 28/81] Updated tutorial (still in progress) --- docs/source/conf.py | 4 +- docs/source/index.rst | 2 + docs/source/tutorial.rst | 513 +---------------- docs/source/tutorial_pages/01_silicon.rst | 526 ++++++++++++++++++ .../tutorial_pages/02_silicon_lammps.rst | 8 + 5 files changed, 542 insertions(+), 511 deletions(-) create mode 100644 docs/source/tutorial_pages/01_silicon.rst create mode 100644 docs/source/tutorial_pages/02_silicon_lammps.rst diff --git a/docs/source/conf.py b/docs/source/conf.py index 7b4bb384..dcc166fa 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -76,7 +76,7 @@ # List of patterns, relative to source directory, that match files and # directories to ignore when looking for source files. -exclude_patterns = [] +exclude_patterns = ['tutorial_pages/*.rst'] # The reST default role (used for this markup: `text`) to use for all # documents. @@ -145,7 +145,7 @@ # If not '', a 'Last updated on:' timestamp is inserted at every page bottom, # using the given strftime format. -#html_last_updated_fmt = '%b %d, %Y' +html_last_updated_fmt = '%b %d, %Y' # If true, SmartyPants will be used to convert quotes and dashes to # typographically correct entities. diff --git a/docs/source/index.rst b/docs/source/index.rst index 837c9daf..7cde891b 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -12,6 +12,8 @@ Users Guide .. toctree:: :maxdepth: 2 + :numbered: 2 + :glob: intro download diff --git a/docs/source/tutorial.rst b/docs/source/tutorial.rst index ad2e3deb..9129c55d 100644 --- a/docs/source/tutorial.rst +++ b/docs/source/tutorial.rst @@ -4,516 +4,11 @@ Tutorial ======== -.. |Angstrom| unicode:: U+00C5 - -.. raw:: html - - - -.. role:: red - - Input files prepared for this tutorial are located in the **example/** directory of the ALAMODE package. -Silicon -------- - -.. figure:: ../img/si222.png - :scale: 40% - :align: center - - Silicon. 2x2x2 conventional supercell - -In the following, (anharmonic) phonon properties of bulk silicon (Si) are calculated by a 2x2x2 conventional cell containing 64 atoms. - -#. :ref:`Get displacement pattern by alm ` -#. :ref:`Calculate atomic forces for the displaced configurations ` -#. :ref:`Estimate force constants by fitting ` -#. :ref:`Calculate phonon dispersion and phonon DOS ` -#. :ref:`Estimate anharmonic IFCs for thermal conductivity ` -#. :ref:`Calculate thermal conductivity ` -#. :ref:`Analyze results ` - - -.. _tutorial_Si_step1: - -1. Get displacement patterns by **alm** -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -Change directory to **example/Si** and open file :red:`si_alm.in`. -This file is an input for the code **alm** which estimate interatomic force constants (**IFC**) by least square fitting. -In the file, the crystal structure of a 2x2x2 conventional supercell of Si is specified in the **&cell** and the **&position** fields as the following: - -.. literalinclude:: ../../example/Si/si_alm.in - :lines: 1-30 - -Replace the lattice constant of the supercell (20.406 Bohr) by your own value. - -Then, execute **alm** -:: - - $ alm si_alm.in > si_alm.log1 - -which creates a file :red:`si222.pattern_HARMONIC` in the working directory. -In the pattern file, suggested displacement patterns are defined in Cartesian coordinates. -As you can see in the file, there is only one displacement pattern for harmonic IFCs of bulk Si. - - -.. _tutorial_Si_step2: - -2. Calculate atomic forces for the displaced configurations -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -Next, calculate atomic forces for all the displaced configurations defined in :red:`si222.pattern_HARMONIC`. -To do so, you first need to decide the magnitude of displacements :math:`\Delta u`, which should be small so that anharmonic contributions are negligible. In most cases, :math:`\Delta u \sim 0.01` |Angstrom| is a reasonable choice. - -Then, prepare input files necessary to run an external DFT code for each configuration. -Since this procedure is a little tiresome, we provide a subsidiary Python script for VASP, Quantum-ESPRESSO (QE), and xTAPP. -Using the script :red:`displace.py` in the tools/ directory, you can generate the necessary input files as follows: - - **QE** - :: - - $ python displace.py --QE=si222.pw.in --mag=0.02 si222.pattern_HARMONIC - - **VASP** - :: - - $ python displace.py --VASP=POSCAR.orig --mag=0.02 si222.pattern_HARMONIC - - **xTAPP** - :: - - $ python displace.py --xTAPP=si222.cg --mag=0.02 si222.pattern_HARMONIC - - -The ``--mag`` option specifies the displacement length in units of Angstrom. -You need to specify an input file with equilibrium atomic positions either by the ``--QE``, ``--VASP``, or ``--xTAPP``. - -Then, calculate atomic forces for all the configurations. This can be done with a simple shell script -as follows:: - - !#/bin/bash - - # Assume we have 20 displaced configurations for QE [disp01.pw.in,..., disp20.pw.in]. - - for ((i=1;i<=20;i++)) - do - num=`echo $i | awk '{printf("%02d",$1)}'` - mkdir ${num} - cd ${num} - cp ../disp${num}.pw.in . - pw.x < disp${num}.pw.in > disp${num}.pw.out - cd ../ - done - -.. important:: - In QE, please set tprnfor=.true. to get atomic forces. - -The next step is to collect the displacement data and force data by the Python script :red:`extract.py` (also in the tools/ directory). This script can extract atomic displacements, atomic forces, and total energies from multiple output files as follows: - - **QE** - :: - - $ python extract.py --QE=si222.pw.in --get=disp *.pw.out > disp.dat - $ python extract.py --QE=si222.pw.in --get=force *.pw.out > force.dat - - **VASP** - :: - - $ python extract.py --VASP=POSCAR.orig --get=disp vasprun*.xml > disp.dat - $ python extract.py --VASP=POSCAR.orig --get=force vasprun*.xml > force.dat - - **xTAPP** - :: - - $ python extract.py --xTAPP=si222.cg --get=disp *.str > disp.dat - $ python extract.py --xTAPP=si222.cg --get=force *.str > force.dat - -In the above examples, atomic displacements of all the configurations are merged as *disp.dat*, and the corresponding atomic forces are saved in the file *force.dat*. These files will be used in the following fitting procedure as ``DFILE`` and ``FFILE``. (See :ref:`Format of DFILE and FFILE`). - - -.. Note:: - For your convenience, we provide the :red:`disp.dat` and :red:`force.dat` files in the reference/ subdirectory. These files were generated by the Quantum-ESPRESSO package with ``--mag=0.02``. You can proceed to the next step by copying these files to the working directory. - - -.. _tutorial_Si_step3: - -3. Estimate force constants by fitting -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -Edit the file :red:`si_alm.in` to perform least-square fitting. -Change the ``MODE = suggest`` to ``MODE = fitting`` as follows:: - - &general - PREFIX = si222 - MODE = fitting # <-- here - NAT = 64; NKD = 1 - KD = Si - / - -Also, add the **&fitting** field as:: - - &fitting - NDATA = 1 - DFILE = disp.dat - FFILE = force.dat - / - -Then, execute **alm** again -:: - - $ alm si_alm.in > si_alm.log2 - -This time **alm** extract harmonic IFCs from the given displacement-force data set (disp.dat and force.dat above). - -You can find files :red:`si222.fcs` and :red:`si222.xml` in the working directory. -The file :red:`si222.fcs` contains all IFCs in Rydberg atomic units. -You can find symmetrically irreducible sets of IFCs in the first part as: - -.. literalinclude:: ../../example/Si/reference/si222.fcs - :lines: 1-40 - -Harmonic IFCs :math:`\Phi_{\mu\nu}(i,j)` in the supercell are given in the third column -and the multiplicity :math:`P` is the number of times each interaction :math:`(i, j)` occurs within the given cutoff radius. -For example, :math:`P = 2` for the pair :math:`(1x, 2x)` because the distance :math:`r_{1,2}` is exactly the same as the distance :math:`r_{1,2'}` where the atom 2' is a neighboring image of atom 2 under the periodic boundary condition. -If you compare the magnitude of IFCs, the values in the third column should be divided by :math:`P`. - -In the log file :red:`si_alm2.log`, the :ref:`fitting error` is printed. -Try -:: - - $ grep "Fitting error" si_alm2.log - Fitting error (%) : 1.47766 - -The other file :red:`si222.xml` contains crystal structure, symmetry, IFCs, and all other information necessary for subsequent phonon calculations. - - -.. _tutorial_Si_step4: - -4. Calculate phonon dispersion and phonon DOS -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -Open the file :red:`si_phband.in` and edit it for your system. - -.. literalinclude:: ../../example/Si/si_phband.in - -Please specify the XML file you obtained in step 3 by the ``FCSXML``-tag as above. -In the **&cell**-field, you need to define the lattice vector of a **primitive cell**. -In phonon dispersion calculations, the first entry in the **&kpoint**-field should be 1 (**KPMODE** = 1). - -Then, execute **anphon** -:: - - $ anphon si_phband.in > si_phband.log - -which creates a file :red:`si222.bands` in the working directory. -In this file, phonon frequencies along the given reciprocal path are printed in units of cm\ :sup:`-1` as: - -.. literalinclude:: ../../example/Si/reference/si222.bands - :lines: 1-10 - -You can plot the phonon dispersion relation with gnuplot or any other plot software. - -For visualizing phonon dispersion relations, we provide a Python script :red:`plotband.py` in the tools/ directory -(Matplotlib is required.). Try -:: - - $ python plotband.py si222.bands - -Then, the phonon dispersion is shown by a pop-up window as follows: - -.. image:: ../img/si_phband.png - :scale: 60 - :align: center - -You can save the figure as png, eps, or other formats from this window. -You can also change the energy unit of phonon frequency from cm\ :sup:`-1` to THz or meV by the ``--unit`` option. -For more detail of the usage of :red:`plotband.py`, type -:: - - $ python plotband.py -h - -Next, let us calculate the phonon DOS. Copy :red:`si_phband.in` to :red:`si_phdos.in` and edit the **&kpoint** field as follows:: - - &kpoint - 2 # KPMODE = 2: uniform mesh mode - 20 20 20 - / - -Then, execute **anphon** -:: - - $ anphon si_phdos.in > si_phdos.log - -This time, **anphon** creates files :red:`si222.dos` and :red:`si222.thermo` in the working directory, -which contain phonon DOS and thermodynamic functions, respectively. -For visualizing phonon DOS and projected DOSs, we provide a Python script :red:`plotdos.py` in the tools/ directory (Matplotlib is required.). -The command -:: - - $ python plotdos.py --emax 550 --nokey si222.dos - -will show the phonon DOS of Si by a pop-up window: - -.. image:: ../img/si_phdos.png - :scale: 60 - :align: center - -To obtain more sharp DOS, try again with a denser :math:`k` grid and a smaller ``DELTA_E`` value. - - -.. _tutorial_Si_step5: - -5. Estimate cubic IFCs for thermal conductivity -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -Copy file :red:`si_alm.in` to :red:`si_alm2.in`. -Edit the **&general**, **&interaction**, and **&cutoff** fields of :red:`si_alm2.in` as the following:: - - &general - PREFIX = si222_cubic - MODE = suggest - NAT = 64; NKD = 1 - KD = Si - / - -Change the ``PREFIX`` from *si222* to *si222_cubic* and set ``MODE`` to *suggest*. - -:: - - &interaction - NORDER = 2 - / - -Change the ``NORDER`` tag from ``NORDER = 1`` to ``NORDER = 2`` to include cubic IFCs. -Here, we consider cubic interaction pairs up to second nearest neighbors by specifying the cutoff radii as:: - - &cutoff - Si-Si None 7.3 - / - -7.3 Bohr is slightly larger than the distance of second nearest neighbors (7.21461 Bohr). -Change the cutoff value appropriately for your own case. (Atomic distance can be found in the file :red:`si_alm.log`.) - -Then, execute **alm** -:: - - $ alm si_alm2.in > si_alm2.log - -which creates files si222_cubic.pattern_HARMONIC and :red:`si222_cubic.pattern_ANHARM3`. - -Then, calculate atomic forces of displaced configurations given in the file :red:`si222_cubic.pattern_ANHARM3`, and collect the displacement (force) data to a file :red:`disp3.dat` (:red:`force3.dat`) as you did for harmonic IFCs in Steps 3 and 4. - -.. Note:: - Since making :red:`disp3.dat` and :red:`force3.dat` requires moderate computational resources, you can skip this procedure by copying files :red:`reference/disp3.dat` and :red:`reference/force3.dat` to the working directory. The files we provide were generated by the Quantum-ESPRESSO package with ``--mag=0.04``. - - -In :red:`si_alm2.in`, change ``MODE = suggest`` to ``MODE = fitting`` and add the following:: - - &fitting - NDATA = 20 - DFILE = disp3.dat - FFILE = force3.dat - FC2XML = si222.xml # Fix harmonic IFCs - / - -By the ``FC2XML`` tag, harmonic IFCs are fixed to the values in :red:`si222.xml`. -Then, execute **alm** again -:: - - $ alm si_alm2.in > si_alm2.log2 - -which creates files :red:`si222_cubic.fcs` and :red:`si222_cubic.xml`. This time cubic IFCs are also included in these files. - -.. Note:: - In the above example, we obtained cubic IFCs by least square fitting with harmonic IFCs being fixed to the value of the previous harmonic calculation. You can also estimate both harmonic and cubic IFCs simultaneously instead. To do this, merge :red:`disp.dat` and :red:`disp3.dat` ( and force files) as - :: - - $ cat disp.dat disp3.dat > disp_merged.dat - $ cat force.dat force3.dat > force_merged.dat - - and change the **&fitting** field as the following:: - - &fitting - NDATA = 21 - DFILE = disp_merged.dat - FFILE = force_merged.dat - / - - -.. _tutorial_Si_step6: - - -6. Calculate thermal conductivity -~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ - -Copy file :red:`si_phdos.in` to :red:`si_RTA.in` and edit the ``MODE`` and ``FCSXML`` tags as follows:: - - &general - PREFIX = si222 - MODE = RTA - FCSXML = si222_cubic.xml - - NKD = 1; KD = Si - MASS = 28.0855 - / - -In addition, change the :math:`k` grid density as:: - - &kpoint - 2 - 10 10 10 - / - -Then, execute **anphon** as a background job -:: - - $ anphon si_RTA.in > si_RTA.log & - -Please be patient. This can take a while. -When the job finishes, you can find a file :red:`si222.kl` in which the lattice thermal conductivity is saved. -You can plot this file using gnuplot (or any other plotting softwares) as follows:: - - $ gnuplot - gnuplot> set logscale xy - gnuplot> set xlabel "Temperature (K)" - gnuplot> set ylabel "Lattice thermal conductivity (W/mK)" - gnuplot> plot "si222.kl" usi 1:2 w lp - -.. figure:: ../img/si_kappa.png - :scale: 40% - :align: center - - Calculated lattice thermal conductivity of Si (click to enlarge) - -As you can see, the thermal conductivity diverges in :math:`T\rightarrow 0` limit. -This occurs because we only considered intrinsic phonon-phonon scatterings in the present calculation and -neglected phonon-boundary scatterings which are dominant in the low-temperature range. -The effect of the boundary scattering can be included using the python script ``analyze_phonons.py`` in the tools directory:: - - $ analyze_phonons.py --calc kappa_boundary --size 1.0e+6 si222.result > si222_boundary_1mm.kl - -In this script, the phonon lifetimes are altered using the Matthiessen's rule - -.. math:: - - \frac{1}{\tau_{q}^{total}} = \frac{1}{\tau_{q}^{p-p}} + \frac{2|\boldsymbol{v}_{q}|}{L}. - -Here, the first term on the right-hand side of the equation is the scattering rate due to -the phonon-phonon scattering and the second term is the scattering rate due to a grain boundary of size :math:`L`. -The size :math:`L` must be specified using the ``--size`` option in units of nm. The result is also shown in the -above figure and the divergence is cured with the boundary effect. - -.. Note:: - When a calculation is performed with a smearing method (``ISMEAR=0 or 1``) instead of the - tetrahedron method (``ISMEAR=-1``), the thermal conductivity may have a peak structure in the very low-temperature region even without the boundary effect. This peak occurs because of the finite smearing width :math:`\epsilon` used in the smearing methods. As we decrease the :math:`\epsilon` value, the peak value of :math:`\kappa` should disappear. In addition, a very dense :math:`q` grid is necessary for describing phonon excitations and thermal transport in the low-temperature region (regardless of the ``ISMEAR`` value). - - -.. _tutorial_Si_step7: - -7. Analyze results -~~~~~~~~~~~~~~~~~~ - -There are many ways to analyze the result for better understandings of nanoscale thermal transport. -Some selected features are introduced below: - -Phonon lifetime -^^^^^^^^^^^^^^^ - -The file :red:`si222.result` contains phonon linewidths at irreducible :math:`k` points. -You can extract phonon lifetime from this file as follows:: - - $ analyze_phonons.py --calc tau --temp 300 si222.result > tau300K.dat - $ gnuplot - gnuplot> set xrange [1:] - gnuplot> set logscale y - gnuplot> set xlabel "Phonon frequency (cm^{-1})" - gnuplot> set ylabel "Phonon lifetime (ps)" - gnuplot> plot "tau300K.dat" using 3:4 w p - -.. figure:: ../img/si_tau.png - :scale: 40% - :align: center - - Phonon lifetime of Si at 300 K (click to enlarge) - -In the above figure, phonon lifetimes calculated with :math:`20\times 20\times 20\ q` points are also shown by open circles. - - -Cumulative thermal conductivity -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -Following the procedure below, you can obtain the :ref:`cumulative thermal conductivity `:: - - $ analyze_phonons.py --calc cumulative --temp 300 --length 10000:5 si222.result > cumulative_300K.dat - $ gnuplot - gnuplot> set logscale x - gnuplot> set xlabel "L (nm)" - gnuplot> set ylabel "Cumulative kappa (W/mK)" - gnuplot> plot "cumulative_300K.dat" using 1:2 w lp - -.. figure:: ../img/si_cumulative.png - :scale: 40% - :align: center - - Cumulative thermal conductivity of Si at 300 K (click to enlarge) - -To draw a smooth line, you will have to use a denser :math:`q` grid as shown in the figure by the orange line, -which are obtained with :math:`20\times 20\times 20\ q` points. - -Thermal conductivity spectrum -^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ - -To calculate the :ref:`spectrum of thermal conductivity `, modify the :red:`si_RTA.in` as follows:: - - &general - PREFIX = si222 - MODE = RTA - FCSXML = si222_cubic.xml - - NKD = 1; KD = Si - MASS = 28.0855 - - EMIN = 0; EMAX = 550; DELTA_E = 1.0 # <-- frequency range - / - - &cell - 10.203 - 0.0 0.5 0.5 - 0.5 0.0 0.5 - 0.5 0.5 0.0 - / - - &kpoint - 2 - 10 10 10 - / - - &analysis - KAPPA_SPEC = 1 # compute spectrum of kappa - / - -The frequency range is specified with the ``EMIN``, ``EMAX``, and ``DELTA_E`` tags, and the ``KAPPA_SPEC = 1`` is set in the ``&analysis`` field. Then, execute anphon again -:: - - $ anphon si_RTA.in > si_RTA2.log - -After the calculation finishes, you can find the file :red:`si222.kl_spec` which contains the spectra of thermal conductivity at various temperatures. You can plot the data at room temperature as follows:: - - $ awk '{if ($1 == 300.0) print $0}' si222.kl_spec > si222_300K.kl_spec - $ gnuplot - gnuplot> set xlabel "Frequency (cm^{-1})" - gnuplot> set ylabel "Spectrum of kappa (W/mK/cm^{-1})" - gnuplot> plot "si222_300K.kl_spec" using 2:3 w l lt 2 lw 2 - -.. figure:: ../img/si_kappa_spec.png - :scale: 40% - :align: center - - Spectrum of thermal conductivity of Si at 300 K (click to enlarge) - +#. :ref:`Silicon ` +#. :ref:`Silicon with LAMMPS ` -In the above figure, a computational result with :math:`20\times 20\times 20\ q` points is also shown by dashed line. -From the figure, we can see that low-energy phonons below 200 cm\ :math:`^{-1}` account for more than 80% of the total thermal conductivity at 300 K. +.. include:: tutorial_pages/01_silicon.rst +.. include:: tutorial_pages/02_silicon_lammps.rst \ No newline at end of file diff --git a/docs/source/tutorial_pages/01_silicon.rst b/docs/source/tutorial_pages/01_silicon.rst new file mode 100644 index 00000000..ce1df667 --- /dev/null +++ b/docs/source/tutorial_pages/01_silicon.rst @@ -0,0 +1,526 @@ + +.. _label_tutorial_01: + +.. |Angstrom| unicode:: U+00C5 + +.. raw:: html + + + +.. role:: red + + +Silicon +------- + +.. figure:: ../img/si222.png + :scale: 40% + :align: center + + Silicon. 2x2x2 conventional supercell + +In the following, (anharmonic) phonon properties of bulk silicon (Si) are calculated by a 2x2x2 conventional cell containing 64 atoms. + +#. :ref:`Get displacement pattern by alm ` +#. :ref:`Calculate atomic forces for the displaced configurations ` +#. :ref:`Estimate force constants by fitting ` +#. :ref:`Calculate phonon dispersion and phonon DOS ` +#. :ref:`Estimate anharmonic IFCs for thermal conductivity ` +#. :ref:`Calculate thermal conductivity ` +#. :ref:`Analyze results ` + + +.. _tutorial_Si_step1: + +1. Get displacement patterns by **alm** +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Change directory to **example/Si** and open file :red:`si_alm.in`. +This file is an input for the code **alm** which estimate interatomic force constants (**IFC**) by least square fitting. +In the file, the crystal structure of a 2x2x2 conventional supercell of Si is specified in the **&cell** and the **&position** fields as the following: + +.. literalinclude:: ../../example/Si/si_alm.in + :lines: 1-30 + +Replace the lattice constant of the supercell (20.406 Bohr) by your own value. + +Then, execute **alm** +:: + + $ alm si_alm.in > si_alm.log1 + +which creates a file :red:`si222.pattern_HARMONIC` in the working directory. +In the pattern file, suggested displacement patterns are defined in Cartesian coordinates. +As you can see in the file, there is only one displacement pattern for harmonic IFCs of bulk Si. + + +.. _tutorial_Si_step2: + +2. Calculate atomic forces for the displaced configurations +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Next, calculate atomic forces for all the displaced configurations defined in :red:`si222.pattern_HARMONIC`. +To do so, you first need to decide the magnitude of displacements :math:`\Delta u`, which should be small so that anharmonic contributions are negligible. In most cases, :math:`\Delta u \sim 0.01` |Angstrom| is a reasonable choice. + +Then, prepare input files necessary to run an external DFT code for each configuration. +Since this procedure is a little tiresome, we provide a subsidiary Python script for VASP, Quantum-ESPRESSO (QE), and xTAPP. +Using the script :red:`displace.py` in the tools/ directory, you can generate the necessary input files as follows: + + **QE** + :: + + $ python displace.py --QE=si222.pw.in --mag=0.02 si222.pattern_HARMONIC + + **VASP** + :: + + $ python displace.py --VASP=POSCAR.orig --mag=0.02 si222.pattern_HARMONIC + + **xTAPP** + :: + + $ python displace.py --xTAPP=si222.cg --mag=0.02 si222.pattern_HARMONIC + + **LAMMPS** + :: + + $ python displace.py --LAMMPS=si222.lammps --mag=0.02 si222.pattern_HARMONIC + + +The ``--mag`` option specifies the displacement length in units of Angstrom. +You need to specify an input file with equilibrium atomic positions either by the ``--QE``, ``--VASP``, ``--xTAPP``, or ``--LAMMPS``. + +Then, calculate atomic forces for all the configurations. This can be done with a simple shell script +as follows:: + + !#/bin/bash + + # Assume we have 20 displaced configurations for QE [disp01.pw.in,..., disp20.pw.in]. + + for ((i=1;i<=20;i++)) + do + num=`echo $i | awk '{printf("%02d",$1)}'` + mkdir ${num} + cd ${num} + cp ../disp${num}.pw.in . + pw.x < disp${num}.pw.in > disp${num}.pw.out + cd ../ + done + +.. important:: + In QE, you need to set tprnfor=.true. to print out atomic forces. + In LAMMPS, you need to save atomic forces by adding the dump option of LAMMPS. + +The next step is to collect the displacement data and force data by the Python script :red:`extract.py` (also in the tools/ directory). This script can extract atomic displacements, atomic forces, and total energies from multiple output files as follows: + + **QE** + :: + + $ python extract.py --QE=si222.pw.in --get=disp *.pw.out > disp.dat + $ python extract.py --QE=si222.pw.in --get=force *.pw.out > force.dat + + **VASP** + :: + + $ python extract.py --VASP=POSCAR.orig --get=disp vasprun*.xml > disp.dat + $ python extract.py --VASP=POSCAR.orig --get=force vasprun*.xml > force.dat + + **xTAPP** + :: + + $ python extract.py --xTAPP=si222.cg --get=disp *.str > disp.dat + $ python extract.py --xTAPP=si222.cg --get=force *.str > force.dat + + **LAMMPS** + :: + + $ python extract.py --LAMMPS=si222.lammps --get=disp disp*.lammps > disp.dat + $ python extract.py --LAMMPS=si222.lammps --get=force FORCE.* > force.dat + +In the above examples, atomic displacements of all the configurations are merged as *disp.dat*, and the corresponding atomic forces are saved in the file *force.dat*. These files will be used in the following fitting procedure as ``DFILE`` and ``FFILE``. (See :ref:`Format of DFILE and FFILE`). + + +.. Note:: + For your convenience, we provide the :red:`disp.dat` and :red:`force.dat` files in the reference/ subdirectory. These files were generated by the Quantum-ESPRESSO package with ``--mag=0.02``. You can proceed to the next step by copying these files to the working directory. + + +.. _tutorial_Si_step3: + +3. Estimate force constants by fitting +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Edit the file :red:`si_alm.in` to perform least-square fitting. +Change the ``MODE = suggest`` to ``MODE = fitting`` as follows:: + + &general + PREFIX = si222 + MODE = fitting # <-- here + NAT = 64; NKD = 1 + KD = Si + / + +Also, add the **&fitting** field as:: + + &fitting + NDATA = 1 + DFILE = disp.dat + FFILE = force.dat + / + +Then, execute **alm** again +:: + + $ alm si_alm.in > si_alm.log2 + +This time **alm** extract harmonic IFCs from the given displacement-force data set (disp.dat and force.dat above). + +You can find files :red:`si222.fcs` and :red:`si222.xml` in the working directory. +The file :red:`si222.fcs` contains all IFCs in Rydberg atomic units. +You can find symmetrically irreducible sets of IFCs in the first part as: + +.. literalinclude:: ../../example/Si/reference/si222.fcs + :lines: 1-40 + +Harmonic IFCs :math:`\Phi_{\mu\nu}(i,j)` in the supercell are given in the third column +and the multiplicity :math:`P` is the number of times each interaction :math:`(i, j)` occurs within the given cutoff radius. +For example, :math:`P = 2` for the pair :math:`(1x, 2x)` because the distance :math:`r_{1,2}` is exactly the same as the distance :math:`r_{1,2'}` where the atom 2' is a neighboring image of atom 2 under the periodic boundary condition. +If you compare the magnitude of IFCs, the values in the third column should be divided by :math:`P`. + +In the log file :red:`si_alm2.log`, the :ref:`fitting error` is printed. +Try +:: + + $ grep "Fitting error" si_alm2.log + Fitting error (%) : 1.47766 + +The other file :red:`si222.xml` contains crystal structure, symmetry, IFCs, and all other information necessary for subsequent phonon calculations. + + +.. _tutorial_Si_step4: + +4. Calculate phonon dispersion and phonon DOS +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Open the file :red:`si_phband.in` and edit it for your system. + +.. literalinclude:: ../../example/Si/si_phband.in + +Please specify the XML file you obtained in step 3 by the ``FCSXML``-tag as above. +In the **&cell**-field, you need to define the lattice vector of a **primitive cell**. +In phonon dispersion calculations, the first entry in the **&kpoint**-field should be 1 (**KPMODE** = 1). + +Then, execute **anphon** +:: + + $ anphon si_phband.in > si_phband.log + +which creates a file :red:`si222.bands` in the working directory. +In this file, phonon frequencies along the given reciprocal path are printed in units of cm\ :sup:`-1` as: + +.. literalinclude:: ../../example/Si/reference/si222.bands + :lines: 1-10 + +You can plot the phonon dispersion relation with gnuplot or any other plot software. + +For visualizing phonon dispersion relations, we provide a Python script :red:`plotband.py` in the tools/ directory +(Matplotlib is required.). Try +:: + + $ python plotband.py si222.bands + +Then, the phonon dispersion is shown by a pop-up window as follows: + +.. image:: ../img/si_phband.png + :scale: 60 + :align: center + +You can save the figure as png, eps, or other formats from this window. +You can also change the energy unit of phonon frequency from cm\ :sup:`-1` to THz or meV by the ``--unit`` option. +For more detail of the usage of :red:`plotband.py`, type +:: + + $ python plotband.py -h + +Next, let us calculate the phonon DOS. Copy :red:`si_phband.in` to :red:`si_phdos.in` and edit the **&kpoint** field as follows:: + + &kpoint + 2 # KPMODE = 2: uniform mesh mode + 20 20 20 + / + +Then, execute **anphon** +:: + + $ anphon si_phdos.in > si_phdos.log + +This time, **anphon** creates files :red:`si222.dos` and :red:`si222.thermo` in the working directory, +which contain phonon DOS and thermodynamic functions, respectively. +For visualizing phonon DOS and projected DOSs, we provide a Python script :red:`plotdos.py` in the tools/ directory (Matplotlib is required.). +The command +:: + + $ python plotdos.py --emax 550 --nokey si222.dos + +will show the phonon DOS of Si by a pop-up window: + +.. image:: ../img/si_phdos.png + :scale: 60 + :align: center + +To improve the resolution of DOS, try again with a denser :math:`k` grid and a smaller ``DELTA_E`` value. + + +.. _tutorial_Si_step5: + +5. Estimate cubic IFCs for thermal conductivity +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Copy file :red:`si_alm.in` to :red:`si_alm2.in`. +Edit the **&general**, **&interaction**, and **&cutoff** fields of :red:`si_alm2.in` as the following:: + + &general + PREFIX = si222_cubic + MODE = suggest + NAT = 64; NKD = 1 + KD = Si + / + +Change the ``PREFIX`` from *si222* to *si222_cubic* and set ``MODE`` to *suggest*. + +:: + + &interaction + NORDER = 2 + / + +Change the ``NORDER`` tag from ``NORDER = 1`` to ``NORDER = 2`` to include cubic IFCs. +Here, we consider cubic interaction pairs up to second nearest neighbors by specifying the cutoff radii as:: + + &cutoff + Si-Si None 7.3 + / + +7.3 Bohr is slightly larger than the distance of second nearest neighbors (7.21461 Bohr). +Change the cutoff value appropriately for your own case. (Atomic distance can be found in the file :red:`si_alm.log`.) + +Then, execute **alm** +:: + + $ alm si_alm2.in > si_alm2.log + +which creates files si222_cubic.pattern_HARMONIC and :red:`si222_cubic.pattern_ANHARM3`. + +Then, calculate atomic forces of displaced configurations given in the file :red:`si222_cubic.pattern_ANHARM3`, and collect the displacement (force) data to a file :red:`disp3.dat` (:red:`force3.dat`) as you did for harmonic IFCs in Steps 3 and 4. + +.. Note:: + Since making :red:`disp3.dat` and :red:`force3.dat` requires moderate computational resources, you can skip this procedure by copying files :red:`reference/disp3.dat` and :red:`reference/force3.dat` to the working directory. The files we provide were generated by the Quantum-ESPRESSO package with ``--mag=0.04``. + + +In :red:`si_alm2.in`, change ``MODE = suggest`` to ``MODE = fitting`` and add the following:: + + &fitting + NDATA = 20 + DFILE = disp3.dat + FFILE = force3.dat + FC2XML = si222.xml # Fix harmonic IFCs + / + +By the ``FC2XML`` tag, harmonic IFCs are fixed to the values in :red:`si222.xml`. +Then, execute **alm** again +:: + + $ alm si_alm2.in > si_alm2.log2 + +which creates files :red:`si222_cubic.fcs` and :red:`si222_cubic.xml`. This time cubic IFCs are also included in these files. + +.. Note:: + In the above example, we obtained cubic IFCs by least square fitting with harmonic IFCs being fixed to the value of the previous harmonic calculation. You can also estimate both harmonic and cubic IFCs simultaneously instead. To do this, merge :red:`disp.dat` and :red:`disp3.dat` ( and force files) as + :: + + $ cat disp.dat disp3.dat > disp_merged.dat + $ cat force.dat force3.dat > force_merged.dat + + and change the **&fitting** field as the following:: + + &fitting + NDATA = 21 + DFILE = disp_merged.dat + FFILE = force_merged.dat + / + + +.. _tutorial_Si_step6: + + +6. Calculate thermal conductivity +~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ + +Copy file :red:`si_phdos.in` to :red:`si_RTA.in` and edit the ``MODE`` and ``FCSXML`` tags as follows:: + + &general + PREFIX = si222 + MODE = RTA + FCSXML = si222_cubic.xml + + NKD = 1; KD = Si + MASS = 28.0855 + / + +In addition, change the :math:`k` grid density as:: + + &kpoint + 2 + 10 10 10 + / + +Then, execute **anphon** as a background job +:: + + $ anphon si_RTA.in > si_RTA.log & + +Please be patient. This can take a while. +When the job finishes, you can find a file :red:`si222.kl` in which the lattice thermal conductivity is saved. +You can plot this file using gnuplot (or any other plotting softwares) as follows:: + + $ gnuplot + gnuplot> set logscale xy + gnuplot> set xlabel "Temperature (K)" + gnuplot> set ylabel "Lattice thermal conductivity (W/mK)" + gnuplot> plot "si222.kl" usi 1:2 w lp + +.. figure:: ../img/si_kappa.png + :scale: 40% + :align: center + + Calculated lattice thermal conductivity of Si (click to enlarge) + +As you can see, the thermal conductivity diverges in :math:`T\rightarrow 0` limit. +This occurs because we only considered intrinsic phonon-phonon scatterings in the present calculation and +neglected phonon-boundary scatterings which are dominant in the low-temperature range. +The effect of the boundary scattering can be included using the python script ``analyze_phonons.py`` in the tools directory:: + + $ analyze_phonons.py --calc kappa_boundary --size 1.0e+6 si222.result > si222_boundary_1mm.kl + +In this script, the phonon lifetimes are altered using the Matthiessen's rule + +.. math:: + + \frac{1}{\tau_{q}^{total}} = \frac{1}{\tau_{q}^{p-p}} + \frac{2|\boldsymbol{v}_{q}|}{L}. + +Here, the first term on the right-hand side of the equation is the scattering rate due to +the phonon-phonon scattering and the second term is the scattering rate due to a grain boundary of size :math:`L`. +The size :math:`L` must be specified using the ``--size`` option in units of nm. The result is also shown in the +above figure and the divergence is cured with the boundary effect. + +.. Note:: + When a calculation is performed with a smearing method (``ISMEAR=0 or 1``) instead of the + tetrahedron method (``ISMEAR=-1``), the thermal conductivity may have a peak structure in the very low-temperature region even without the boundary effect. This peak occurs because of the finite smearing width :math:`\epsilon` used in the smearing methods. As we decrease the :math:`\epsilon` value, the peak value of :math:`\kappa` should disappear. In addition, a very dense :math:`q` grid is necessary for describing phonon excitations and thermal transport in the low-temperature region (regardless of the ``ISMEAR`` value). + + +.. _tutorial_Si_step7: + +7. Analyze results +~~~~~~~~~~~~~~~~~~ + +There are many ways to analyze the result for better understandings of nanoscale thermal transport. +Some selected features are introduced below: + +Phonon lifetime +^^^^^^^^^^^^^^^ + +The file :red:`si222.result` contains phonon linewidths at irreducible :math:`k` points. +You can extract phonon lifetime from this file as follows:: + + $ analyze_phonons.py --calc tau --temp 300 si222.result > tau300K.dat + $ gnuplot + gnuplot> set xrange [1:] + gnuplot> set logscale y + gnuplot> set xlabel "Phonon frequency (cm^{-1})" + gnuplot> set ylabel "Phonon lifetime (ps)" + gnuplot> plot "tau300K.dat" using 3:4 w p + +.. figure:: ../img/si_tau.png + :scale: 40% + :align: center + + Phonon lifetime of Si at 300 K (click to enlarge) + +In the above figure, phonon lifetimes calculated with :math:`20\times 20\times 20\ q` points are also shown by open circles. + + +Cumulative thermal conductivity +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +Following the procedure below, you can obtain the :ref:`cumulative thermal conductivity `:: + + $ analyze_phonons.py --calc cumulative --temp 300 --length 10000:5 si222.result > cumulative_300K.dat + $ gnuplot + gnuplot> set logscale x + gnuplot> set xlabel "L (nm)" + gnuplot> set ylabel "Cumulative kappa (W/mK)" + gnuplot> plot "cumulative_300K.dat" using 1:2 w lp + +.. figure:: ../img/si_cumulative.png + :scale: 40% + :align: center + + Cumulative thermal conductivity of Si at 300 K (click to enlarge) + +To draw a smooth line, you will have to use a denser :math:`q` grid as shown in the figure by the orange line, +which are obtained with :math:`20\times 20\times 20\ q` points. + +Thermal conductivity spectrum +^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ + +To calculate the :ref:`spectrum of thermal conductivity `, modify the :red:`si_RTA.in` as follows:: + + &general + PREFIX = si222 + MODE = RTA + FCSXML = si222_cubic.xml + + NKD = 1; KD = Si + MASS = 28.0855 + + EMIN = 0; EMAX = 550; DELTA_E = 1.0 # <-- frequency range + / + + &cell + 10.203 + 0.0 0.5 0.5 + 0.5 0.0 0.5 + 0.5 0.5 0.0 + / + + &kpoint + 2 + 10 10 10 + / + + &analysis + KAPPA_SPEC = 1 # compute spectrum of kappa + / + +The frequency range is specified with the ``EMIN``, ``EMAX``, and ``DELTA_E`` tags, and the ``KAPPA_SPEC = 1`` is set in the ``&analysis`` field. Then, execute anphon again +:: + + $ anphon si_RTA.in > si_RTA2.log + +After the calculation finishes, you can find the file :red:`si222.kl_spec` which contains the spectra of thermal conductivity at various temperatures. You can plot the data at room temperature as follows:: + + $ awk '{if ($1 == 300.0) print $0}' si222.kl_spec > si222_300K.kl_spec + $ gnuplot + gnuplot> set xlabel "Frequency (cm^{-1})" + gnuplot> set ylabel "Spectrum of kappa (W/mK/cm^{-1})" + gnuplot> plot "si222_300K.kl_spec" using 2:3 w l lt 2 lw 2 + +.. figure:: ../img/si_kappa_spec.png + :scale: 40% + :align: center + + Spectrum of thermal conductivity of Si at 300 K (click to enlarge) + + +In the above figure, the computational result with :math:`20\times 20\times 20\ q` points is also shown by dashed line. +From the figure, we can see that low-energy phonons below 200 cm\ :math:`^{-1}` account for more than 80% of the total thermal conductivity at 300 K. + diff --git a/docs/source/tutorial_pages/02_silicon_lammps.rst b/docs/source/tutorial_pages/02_silicon_lammps.rst new file mode 100644 index 00000000..f24767d2 --- /dev/null +++ b/docs/source/tutorial_pages/02_silicon_lammps.rst @@ -0,0 +1,8 @@ + +.. _label_tutorial_02: + +Silicon with LAMMPS +------------------- + +In this page, we show how to use ALAMODE together with the LAMMPS. +As a simple example, we calculate phonon dispersion curves of Si using the Stillinger-Weber potential implemented in LAMMPS. \ No newline at end of file From 7de7f07f4e52880715e9a8d05862d02e82089fa9 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sat, 28 Oct 2017 20:20:19 +0900 Subject: [PATCH 29/81] Updated affiliation --- README.md | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 5a4e8bf0..54dfab4a 100644 --- a/README.md +++ b/README.md @@ -20,7 +20,7 @@ linewidth, and other anharmonic phonon properties from first principles. * Extraction of harmonic and anharmonic force constants based on the supercell approach * Applicable to any crystal structures and low-dimensional systems * Accurate treatment of translational and rotational invariance -* Interface to VASP, Quantum-ESPRESSO, and xTAPP codes +* Interface to VASP, Quantum-ESPRESSO, xTAPP, and LAMMPS codes * Parallelization with MPI+OpenMP ### Harmonic properties @@ -83,4 +83,4 @@ This software is released under the MIT license. For license rights and limitations, see LICENSE.txt file. ## Author -Terumasa Tadano (The University of Tokyo, Japan) +Terumasa Tadano (National Institute for Materials Science, Japan) From 2ec7f800fdc7f5c4f1e18db1e532bcd73e8d1947 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 30 Oct 2017 15:10:22 +0900 Subject: [PATCH 30/81] Added example files for Si_LAMMPS --- example/Si_LAMMPS/Si.sw | 18 ++++++++ example/Si_LAMMPS/Si222.lammps | 80 ++++++++++++++++++++++++++++++++++ example/Si_LAMMPS/in.sw | 15 +++++++ 3 files changed, 113 insertions(+) create mode 100644 example/Si_LAMMPS/Si.sw create mode 100644 example/Si_LAMMPS/Si222.lammps create mode 100644 example/Si_LAMMPS/in.sw diff --git a/example/Si_LAMMPS/Si.sw b/example/Si_LAMMPS/Si.sw new file mode 100644 index 00000000..db4be100 --- /dev/null +++ b/example/Si_LAMMPS/Si.sw @@ -0,0 +1,18 @@ +# DATE: 2007-06-11 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Stillinger and Weber, Phys Rev B, 31, 5262, (1985) +# Stillinger-Weber parameters for various elements and mixtures +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# these entries are in LAMMPS "metal" units: +# epsilon = eV; sigma = Angstroms +# other quantities are unitless + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol + +# Here are the original parameters in metal units, for Silicon from: +# +# Stillinger and Weber, Phys. Rev. B, v. 31, p. 5262, (1985) +# + +Si Si Si 2.1683 2.0951 1.80 21.0 1.20 -0.333333333333 + 7.049556277 0.6022245584 4.0 0.0 0.0 diff --git a/example/Si_LAMMPS/Si222.lammps b/example/Si_LAMMPS/Si222.lammps new file mode 100644 index 00000000..79603cae --- /dev/null +++ b/example/Si_LAMMPS/Si222.lammps @@ -0,0 +1,80 @@ +# Structure data of Si (2x2x2 conventional) + +64 atoms +1 atom types + +0.000000 10.800000 xlo xhi +0.000000 10.800000 ylo yhi +0.000000 10.800000 zlo zhi +0.000000 0.000000 0.000000 xy xz yz + +Masses + + 1 28.085 + +Atoms + + 1 1 0.000000 0.000000 0.000000 + 2 1 0.000000 0.000000 5.400000 + 3 1 0.000000 2.700000 2.700000 + 4 1 0.000000 2.700000 8.100000 + 5 1 0.000000 5.400000 0.000000 + 6 1 0.000000 5.400000 5.400000 + 7 1 0.000000 8.100000 2.700000 + 8 1 0.000000 8.100000 8.100000 + 9 1 1.350000 1.350000 1.350000 + 10 1 1.350000 1.350000 6.750000 + 11 1 1.350000 4.050000 4.050000 + 12 1 1.350000 4.050000 9.450000 + 13 1 1.350000 6.750000 1.350000 + 14 1 1.350000 6.750000 6.750000 + 15 1 1.350000 9.450000 4.050000 + 16 1 1.350000 9.450000 9.450000 + 17 1 2.700000 0.000000 2.700000 + 18 1 2.700000 0.000000 8.100000 + 19 1 2.700000 2.700000 0.000000 + 20 1 2.700000 2.700000 5.400000 + 21 1 2.700000 5.400000 2.700000 + 22 1 2.700000 5.400000 8.100000 + 23 1 2.700000 8.100000 0.000000 + 24 1 2.700000 8.100000 5.400000 + 25 1 4.050000 1.350000 4.050000 + 26 1 4.050000 1.350000 9.450000 + 27 1 4.050000 4.050000 1.350000 + 28 1 4.050000 4.050000 6.750000 + 29 1 4.050000 6.750000 4.050000 + 30 1 4.050000 6.750000 9.450000 + 31 1 4.050000 9.450000 1.350000 + 32 1 4.050000 9.450000 6.750000 + 33 1 5.400000 0.000000 0.000000 + 34 1 5.400000 0.000000 5.400000 + 35 1 5.400000 2.700000 2.700000 + 36 1 5.400000 2.700000 8.100000 + 37 1 5.400000 5.400000 0.000000 + 38 1 5.400000 5.400000 5.400000 + 39 1 5.400000 8.100000 2.700000 + 40 1 5.400000 8.100000 8.100000 + 41 1 6.750000 1.350000 1.350000 + 42 1 6.750000 1.350000 6.750000 + 43 1 6.750000 4.050000 4.050000 + 44 1 6.750000 4.050000 9.450000 + 45 1 6.750000 6.750000 1.350000 + 46 1 6.750000 6.750000 6.750000 + 47 1 6.750000 9.450000 4.050000 + 48 1 6.750000 9.450000 9.450000 + 49 1 8.100000 0.000000 2.700000 + 50 1 8.100000 0.000000 8.100000 + 51 1 8.100000 2.700000 0.000000 + 52 1 8.100000 2.700000 5.400000 + 53 1 8.100000 5.400000 2.700000 + 54 1 8.100000 5.400000 8.100000 + 55 1 8.100000 8.100000 0.000000 + 56 1 8.100000 8.100000 5.400000 + 57 1 9.450000 1.350000 4.050000 + 58 1 9.450000 1.350000 9.450000 + 59 1 9.450000 4.050000 1.350000 + 60 1 9.450000 4.050000 6.750000 + 61 1 9.450000 6.750000 4.050000 + 62 1 9.450000 6.750000 9.450000 + 63 1 9.450000 9.450000 1.350000 + 64 1 9.450000 9.450000 6.750000 diff --git a/example/Si_LAMMPS/in.sw b/example/Si_LAMMPS/in.sw new file mode 100644 index 00000000..63d1e028 --- /dev/null +++ b/example/Si_LAMMPS/in.sw @@ -0,0 +1,15 @@ +units metal +atom_style atomic +boundary p p p + +read_data tmp.lammps + +pair_style sw +pair_coeff * * Si.sw Si + +dump 1 all custom 1 FORCE fx fy fz +dump 2 all custom 1 COORD xu yu zu +dump_modify 1 format float "%20.15f" +dump_modify 2 format float "%20.15f" +run 0 + From 9b9ba3b67c4492c6928c9d198d0738e7066db296 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 30 Oct 2017 16:55:24 +0900 Subject: [PATCH 31/81] Added example files for Si_LAMMPS --- example/Si_LAMMPS/run_all.sh | 398 +++++++++++++++++++++++++++++++++++ 1 file changed, 398 insertions(+) create mode 100644 example/Si_LAMMPS/run_all.sh diff --git a/example/Si_LAMMPS/run_all.sh b/example/Si_LAMMPS/run_all.sh new file mode 100644 index 00000000..8b59719f --- /dev/null +++ b/example/Si_LAMMPS/run_all.sh @@ -0,0 +1,398 @@ +#!/bin/bash + +# Binaries + +LAMMPS=${HOME}/src/lammps/src/lmp_serial +ALAMODE_ROOT=${HOME}/Work/alamode/ + +# Generate displacement patterns + +cat << EOF > si_alm0.in +&general + PREFIX = si222 + MODE = suggest + NAT = 64; NKD = 1 + KD = Si +/ + +&interaction + NORDER = 2 # 1: harmonic, 2: cubic, 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displace/force_cubic.dat + FC2XML = si222_harm.xml +/ + +&interaction + NORDER = 2 # 1: harmonic, 2: cubic, .. +/ + +&cell + 20.406 # factor in Bohr unit + 1.0 0.0 0.0 # a1 + 0.0 1.0 0.0 # a2 + 0.0 0.0 1.0 # a3 +/ + +&cutoff + Si-Si 7.4 7.4 +/ + + +&position + 1 0.0000000000000000 0.0000000000000000 0.0000000000000000 + 1 0.0000000000000000 0.0000000000000000 0.5000000000000000 + 1 0.0000000000000000 0.2500000000000000 0.2500000000000000 + 1 0.0000000000000000 0.2500000000000000 0.7500000000000000 + 1 0.0000000000000000 0.5000000000000000 0.0000000000000000 + 1 0.0000000000000000 0.5000000000000000 0.5000000000000000 + 1 0.0000000000000000 0.7500000000000000 0.2500000000000000 + 1 0.0000000000000000 0.7500000000000000 0.7500000000000000 + 1 0.1250000000000000 0.1250000000000000 0.1250000000000000 + 1 0.1250000000000000 0.1250000000000000 0.6250000000000000 + 1 0.1250000000000000 0.3750000000000000 0.3750000000000000 + 1 0.1250000000000000 0.3750000000000000 0.8750000000000000 + 1 0.1250000000000000 0.6250000000000000 0.1250000000000000 + 1 0.1250000000000000 0.6250000000000000 0.6250000000000000 + 1 0.1250000000000000 0.8750000000000000 0.3750000000000000 + 1 0.1250000000000000 0.8750000000000000 0.8750000000000000 + 1 0.2500000000000000 0.0000000000000000 0.2500000000000000 + 1 0.2500000000000000 0.0000000000000000 0.7500000000000000 + 1 0.2500000000000000 0.2500000000000000 0.0000000000000000 + 1 0.2500000000000000 0.2500000000000000 0.5000000000000000 + 1 0.2500000000000000 0.5000000000000000 0.2500000000000000 + 1 0.2500000000000000 0.5000000000000000 0.7500000000000000 + 1 0.2500000000000000 0.7500000000000000 0.0000000000000000 + 1 0.2500000000000000 0.7500000000000000 0.5000000000000000 + 1 0.3750000000000000 0.1250000000000000 0.3750000000000000 + 1 0.3750000000000000 0.1250000000000000 0.8750000000000000 + 1 0.3750000000000000 0.3750000000000000 0.1250000000000000 + 1 0.3750000000000000 0.3750000000000000 0.6250000000000000 + 1 0.3750000000000000 0.6250000000000000 0.3750000000000000 + 1 0.3750000000000000 0.6250000000000000 0.8750000000000000 + 1 0.3750000000000000 0.8750000000000000 0.1250000000000000 + 1 0.3750000000000000 0.8750000000000000 0.6250000000000000 + 1 0.5000000000000000 0.0000000000000000 0.0000000000000000 + 1 0.5000000000000000 0.0000000000000000 0.5000000000000000 + 1 0.5000000000000000 0.2500000000000000 0.2500000000000000 + 1 0.5000000000000000 0.2500000000000000 0.7500000000000000 + 1 0.5000000000000000 0.5000000000000000 0.0000000000000000 + 1 0.5000000000000000 0.5000000000000000 0.5000000000000000 + 1 0.5000000000000000 0.7500000000000000 0.2500000000000000 + 1 0.5000000000000000 0.7500000000000000 0.7500000000000000 + 1 0.6250000000000000 0.1250000000000000 0.1250000000000000 + 1 0.6250000000000000 0.1250000000000000 0.6250000000000000 + 1 0.6250000000000000 0.3750000000000000 0.3750000000000000 + 1 0.6250000000000000 0.3750000000000000 0.8750000000000000 + 1 0.6250000000000000 0.6250000000000000 0.1250000000000000 + 1 0.6250000000000000 0.6250000000000000 0.6250000000000000 + 1 0.6250000000000000 0.8750000000000000 0.3750000000000000 + 1 0.6250000000000000 0.8750000000000000 0.8750000000000000 + 1 0.7500000000000000 0.0000000000000000 0.2500000000000000 + 1 0.7500000000000000 0.0000000000000000 0.7500000000000000 + 1 0.7500000000000000 0.2500000000000000 0.0000000000000000 + 1 0.7500000000000000 0.2500000000000000 0.5000000000000000 + 1 0.7500000000000000 0.5000000000000000 0.2500000000000000 + 1 0.7500000000000000 0.5000000000000000 0.7500000000000000 + 1 0.7500000000000000 0.7500000000000000 0.0000000000000000 + 1 0.7500000000000000 0.7500000000000000 0.5000000000000000 + 1 0.8750000000000000 0.1250000000000000 0.3750000000000000 + 1 0.8750000000000000 0.1250000000000000 0.8750000000000000 + 1 0.8750000000000000 0.3750000000000000 0.1250000000000000 + 1 0.8750000000000000 0.3750000000000000 0.6250000000000000 + 1 0.8750000000000000 0.6250000000000000 0.3750000000000000 + 1 0.8750000000000000 0.6250000000000000 0.8750000000000000 + 1 0.8750000000000000 0.8750000000000000 0.1250000000000000 + 1 0.8750000000000000 0.8750000000000000 0.6250000000000000 +/ + +EOF +${ALAMODE_ROOT}/alm/alm si_alm2.in >> alm.log + +# Phonon dispersion +cat << EOF > phband.in +&general + PREFIX = si222 + MODE = phonons + FCSXML =si222_harm.xml + + NKD = 1; KD = Si + MASS = 28.0855 +/ + +&cell + 10.203 + 0.0 0.5 0.5 + 0.5 0.0 0.5 + 0.5 0.5 0.0 +/ + +&kpoint + 1 # KPMODE = 1: line mode + G 0.0 0.0 0.0 X 0.5 0.5 0.0 51 + X 0.5 0.5 1.0 G 0.0 0.0 0.0 51 + G 0.0 0.0 0.0 L 0.5 0.5 0.5 51 +/ + +EOF + +mpirun -np 1 ${ALAMODE_ROOT}/anphon/anphon phband.in > phband.log + +# Thermal conductivity +cat << EOF > RTA.in +&general + PREFIX = si222_10 + MODE = RTA + FCSXML = si222_cubic.xml + + NKD = 1; KD = Si + MASS = 28.0855 +/ + +&cell + 10.203 + 0.0 0.5 0.5 + 0.5 0.0 0.5 + 0.5 0.5 0.0 +/ + +&kpoint2 + 2 + 10 10 10 +/ + +EOF + +mpirun -np 4 ${ALAMODE_ROOT}/anphon/anphon RTA.in > RTA.log \ No newline at end of file From 6c2f7528e3e3437e248c4c38e3e97537b8b9b45f Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 30 Oct 2017 17:01:47 +0900 Subject: [PATCH 32/81] Fixed links in the bash script --- example/Si_LAMMPS/run_all.sh | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/example/Si_LAMMPS/run_all.sh b/example/Si_LAMMPS/run_all.sh index 8b59719f..bd018abc 100644 --- a/example/Si_LAMMPS/run_all.sh +++ b/example/Si_LAMMPS/run_all.sh @@ -106,8 +106,8 @@ ${ALAMODE_ROOT}/alm/alm si_alm0.in > alm.log # Generate structure files of LAMMPS mkdir displace; cd displace/ -python ${ALAMODE_ROOT}/tools/displace.py --LAMMPS ../Si222.lammps --prefix harm --mag 0.01 ../Si222_2.pattern_HARMONIC >> run.log -python ${ALAMODE_ROOT}/tools/displace.py --LAMMPS ../Si222.lammps --prefix cubic --mag 0.04 ../Si222_2.pattern_ANHARM3 >> run.log +python ${ALAMODE_ROOT}/tools/displace.py --LAMMPS ../Si222.lammps --prefix harm --mag 0.01 ../si222.pattern_HARMONIC >> run.log +python ${ALAMODE_ROOT}/tools/displace.py --LAMMPS ../Si222.lammps --prefix cubic --mag 0.04 ../si222.pattern_ANHARM3 >> run.log cp ../Si.sw . cp ../in.sw . @@ -388,11 +388,11 @@ cat << EOF > RTA.in 0.5 0.5 0.0 / -&kpoint2 +&kpoint 2 10 10 10 / EOF -mpirun -np 4 ${ALAMODE_ROOT}/anphon/anphon RTA.in > RTA.log \ No newline at end of file +mpirun -np 4 ${ALAMODE_ROOT}/anphon/anphon RTA.in > RTA.log From 88e40a57ac059833b3c1729cd4066becae9da168 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 30 Oct 2017 17:02:45 +0900 Subject: [PATCH 33/81] Make python scripts compatible with python3 --- tools/analyze_phonons.py | 6 +- tools/displace.py | 162 +++++++++++++++++++-------------------- tools/extract.py | 143 +++++++++++++++++----------------- tools/plotband.py | 18 ++--- tools/plotdos.py | 20 ++--- 5 files changed, 175 insertions(+), 174 deletions(-) diff --git a/tools/analyze_phonons.py b/tools/analyze_phonons.py index 4b0b12ea..09335134 100755 --- a/tools/analyze_phonons.py +++ b/tools/analyze_phonons.py @@ -135,7 +135,7 @@ def print_lifetime_at_given_temperature(): def print_thermal_conductivity(): if not (options.kpoint is None): - print "# Warning: --kpoint option is discarded" + print("# Warning: --kpoint option is discarded") if options.mode is None: beg_s = 1 @@ -160,7 +160,7 @@ def print_thermal_conductivity(): def print_thermal_conductivity_with_boundary(): if not (options.kpoint is None): - print "# Warning: --kpoint option is discarded" + print("# Warning: --kpoint option is discarded") if options.mode is None: beg_s = 1 @@ -194,7 +194,7 @@ def print_cumulative_thermal_conductivity(cumulative_mode): sys.exit("--temp is necessary when --calc=%s" % cumulative_mode) if not (options.kpoint is None): - print "# Warning: --kpoint option is discarded" + print("# Warning: --kpoint option is discarded") if options.mode is None: beg_s = 1 diff --git a/tools/displace.py b/tools/displace.py index 5b16174c..1315bbc2 100755 --- a/tools/displace.py +++ b/tools/displace.py @@ -5,7 +5,7 @@ # Simple script to generate input files of given displacement patterns. # Currently, VASP, Quantum-ESPRESSO, and xTAPP are supported. # -# Copyright (c) 2014, 2015, 2016 Terumasa Tadano +# Copyright (c) 2014 Terumasa Tadano # # This file is distributed under the terms of the MIT license. # Please see the file 'LICENCE.txt' in the root directory @@ -58,7 +58,7 @@ def read_POSCAR(file_in): for i in range(3): arr = file_pos.readline().rstrip().split() if len(arr) != 3: - print "Could not read POSCAR properly" + print("Could not read POSCAR properly") exit(1) for j in range(3): @@ -145,7 +145,7 @@ def get_namelist(file_in, namelist_tag): list_out.append(line) if len(list_out) == 0: - print "%s field not found" % namelist_tag + print("%s field not found" % namelist_tag) exit(1) list_out.append("/\n") @@ -167,7 +167,7 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): if ibrav == 0: if list_CELL_PARAMETERS is None: - print "CELL_PARAMETERS must be given when ibrav = 0." + print("CELL_PARAMETERS must be given when ibrav = 0.") exit(1) else: @@ -180,7 +180,7 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): mode = list_CELL_PARAMETERS[0].rstrip().split() if len(mode) == 1: - print "Error : Please specify either alat, bohr, or angstrom for CELL_PARAMETERS" + print("Error : Please specify either alat, bohr, or angstrom for CELL_PARAMETERS") exit(1) else: mode_str = mode[1].lower() @@ -188,7 +188,7 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): if "alat" in mode_str: if not celldm[0]: - print "celldm(1) must be given when 'alat' is used for CELL_PARAMETERS" + print("celldm(1) must be given when 'alat' is used for CELL_PARAMETERS") exit(1) for i in range(3): @@ -203,13 +203,13 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): elif "bohr" not in mode_str: - print "Error : Invalid option for CELL_PARAMETERS: %s" % mode[1] + print("Error : Invalid option for CELL_PARAMETERS: %s" % mode[1]) exit(1) elif ibrav == 1: if not celldm[0]: - print "celldm(1) must be given when ibrav = 1." + print("celldm(1) must be given when ibrav = 1.") exit(1) else: @@ -221,7 +221,7 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): elif ibrav == 2: if not celldm[0]: - print "celldm(1) must be given when ibrav = 2." + print("celldm(1) must be given when ibrav = 2.") exit(1) else: @@ -233,7 +233,7 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): elif ibrav == 3: if not celldm[0]: - print "celldm(1) must be given when ibrav = 3." + print("celldm(1) must be given when ibrav = 3.") exit(1) else: @@ -245,7 +245,7 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): elif ibrav == 4: if not celldm[0] or not celldm[2]: - print "celldm(1) and celldm(3) must be given when ibrav = 4." + print("celldm(1) and celldm(3) must be given when ibrav = 4.") exit(1) else: @@ -258,7 +258,7 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): elif ibrav == 5 or ibrav == -5: if not celldm[0] or not celldm[3]: - print "celldm(1) and celldm(4) must be given when ibrav = 5, -5." + print("celldm(1) and celldm(4) must be given when ibrav = 5, -5.") exit(1) else: @@ -288,7 +288,7 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): elif ibrav == 6: if not celldm[0] or not celldm[2]: - print "celldm(1) and celldm(3) must be given when ibrav = 6." + print("celldm(1) and celldm(3) must be given when ibrav = 6.") exit(1) else: @@ -301,7 +301,7 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): elif ibrav == 7: if not celldm[0] or not celldm[2]: - print "celldm(1) and celldm(3) must be given when ibrav = 7." + print("celldm(1) and celldm(3) must be given when ibrav = 7.") exit(1) else: @@ -314,8 +314,8 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): elif ibrav == 8: if not celldm[0] or not celldm[1] or not celldm[2]: - print "celldm(1), celldm(2), and celldm(3) must be given\ - when ibrav = 8." + print("celldm(1), celldm(2), and celldm(3) must be given\ + when ibrav = 8.") exit(1) else: @@ -330,8 +330,8 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): elif ibrav == 9 or ibrav == -9: if not celldm[0] or not celldm[1] or not celldm[2]: - print "celldm(1), celldm(2), and celldm(3) must be given\ - when ibrav = 9 or -9." + print("celldm(1), celldm(2), and celldm(3) must be given\ + when ibrav = 9 or -9.") exit(1) else: @@ -351,8 +351,8 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): elif ibrav == 10: if not celldm[0] or not celldm[1] or not celldm[2]: - print "celldm(1), celldm(2), and celldm(3) must be given\ - when ibrav = 10." + print("celldm(1), celldm(2), and celldm(3) must be given\ + when ibrav = 10.") exit(1) else: @@ -366,8 +366,8 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): elif ibrav == 11: if not celldm[0] or not celldm[1] or not celldm[2]: - print "celldm(1), celldm(2), and celldm(3) must be given\ - when ibrav = 11." + print("celldm(1), celldm(2), and celldm(3) must be given\ + when ibrav = 11.") exit(1) else: @@ -382,8 +382,8 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): if not celldm[0] or not celldm[1] or not celldm[2] or \ not celldm[3]: - print "celldm(1), celldm(2), celldm(3), and celldm(4)\ - must be given when ibrav = 12." + print("celldm(1), celldm(2), celldm(3), and celldm(4)\ + must be given when ibrav = 12.") exit(1) else: @@ -399,8 +399,8 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): if not celldm[0] or not celldm[1] or not celldm[2] or \ not celldm[4]: - print "celldm(1), celldm(2), celldm(3), and celldm(5)\ - must be given when ibrav = -12." + print("celldm(1), celldm(2), celldm(3), and celldm(5)\ + must be given when ibrav = -12.") exit(1) else: @@ -416,8 +416,8 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): if not celldm[0] or not celldm[1] or not celldm[2] or\ not celldm[3]: - print "celldm(1), celldm(2), celldm(3), and celldm(4)\ - must be given when ibrav = 13." + print("celldm(1), celldm(2), celldm(3), and celldm(4)\ + must be given when ibrav = 13.") exit(1) else: @@ -433,7 +433,7 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): if not celldm[0] or not celldm[1] or not celldm[2] or \ not celldm[3] or not celldm[4] or not celldm[5]: - print "All celldm must be given when ibrav = 14." + print("All celldm must be given when ibrav = 14.") exit(1) else: @@ -454,7 +454,7 @@ def gen_lattice_vector(ibrav, celldm, list_CELL_PARAMETERS): else: - print "Invalid ibrav = %s" % ibrav + print("Invalid ibrav = %s" % ibrav) exit(1) # Transpose for later use @@ -556,13 +556,13 @@ def get_fractional_coordinate(aa, N, list_in, a_Bohr): list_tmp = list_in[0].rstrip().split() if len(list_tmp) == 1: - print "Error : Please specify either alat, bohr, angstrom, or crystal for ATOMIC_POSITIONS" + print("Error : Please specify either alat, bohr, angstrom, or crystal for ATOMIC_POSITIONS") exit(1) else: mode_str = list_tmp[1].lower() if "crystal_sg" in mode_str: - print "Error : Sorry. 'crystal_sg' is not supported in this script. Please use another option." + print("Error : Sorry. 'crystal_sg' is not supported in this script. Please use another option.") exit(1) xtmp = np.zeros((N, 3)) @@ -600,7 +600,7 @@ def get_fractional_coordinate(aa, N, list_in, a_Bohr): xtmp[i][:] = np.dot(xtmp[i][:], aa_inv.transpose()) elif "crystal" not in mode_str: - print "Error : Invalid option for ATOMIC_POSITIONS: %s" % mode_str + print("Error : Invalid option for ATOMIC_POSITIONS: %s" % mode_str) exit(1) return kd, xtmp @@ -693,7 +693,7 @@ def read_tappinput(file_in): list_tappinput.append(line) if len(list_tappinput) == 0: - print "main data entry not found" + print("main data entry not found") exit(1) list_tappinput_new = [] @@ -732,16 +732,16 @@ def read_tappinput(file_in): nat = int(entrylist[i + 2]) if a == 0.0: - print "Couldn't read lattice_factor" + print("Couldn't read lattice_factor") exit(1) if nkd == 0: - print "Couldn't read number_element" + print("Couldn't read number_element") exit(1) if nat == 0: - print "Couldn't read number_atom" + print("Couldn't read number_atom") exit(1) if len(lavec_list) != 9: - print "Couldn't read lattice_list" + print("Couldn't read lattice_list") exit(1) lavec = np.zeros((3, 3)) @@ -772,7 +772,7 @@ def read_kpdata(file_in): list_kpoint.append(line) if len(list_kpoint) == 0: - print "k-points data entry not found" + print("k-points data entry not found") exit(1) return list_kpoint @@ -794,7 +794,7 @@ def read_structure_optimize(file_in): list_opt.append(line) if len(list_opt) == 0: - print "struct_opt entry not found" + print("struct_opt entry not found") exit(1) list_opt2 = [] @@ -811,7 +811,7 @@ def read_structure_optimize(file_in): list_opt2.append(line) if len(list_opt2) == 0: - print "str_opt_constr entry not found" + print("str_opt_constr entry not found") exit(1) return list_opt, list_opt2 @@ -833,7 +833,7 @@ def read_atomdata(file_in, nat_in, nkd_in): list_atom.append(line) if len(list_atom) == 0: - print "atom data entry not found" + print("atom data entry not found") exit(1) x_out = np.zeros((nat_in, 3), dtype=float) @@ -976,7 +976,7 @@ def parse_displacement_patterns(files_in): f = open(file, 'r') tmp, basis = f.readline().rstrip().split(':') if basis == 'F': - print "Warning: DBASIS must be 'C'" + print("Warning: DBASIS must be 'C'") exit(1) while True: @@ -1002,8 +1002,8 @@ def parse_displacement_patterns(files_in): pattern_set.append(disp) pattern_tmp.append(pattern_set) - print "File %s containts %i displacement patterns" \ - % (file, len(pattern_tmp)) + print("File %s containts %i displacement patterns" \ + % (file, len(pattern_tmp))) for entry in pattern_tmp: if entry not in pattern: @@ -1011,8 +1011,8 @@ def parse_displacement_patterns(files_in): f.close() - print - print "Number of unique displacement patterns = ", len(pattern) + print("") + print("Number of unique displacement patterns = %d" % len(pattern)) return pattern @@ -1066,7 +1066,7 @@ def get_number_of_zerofill(npattern): nzero = 1 while True: - npattern /= 10 + npattern //= 10 if npattern == 0: break @@ -1081,18 +1081,18 @@ def get_number_of_zerofill(npattern): options, args = parser.parse_args() file_pattern = args[0:] - print "*****************************************************************" - print " displace.py -- Input file generator " - print "*****************************************************************" - print + print("*****************************************************************") + print(" displace.py -- Input file generator ") + print("*****************************************************************") + print("") if len(file_pattern) == 0: - print "Usage: displace.py [options] file1.pattern_HARMONIC\ - file2.pattern_ANHARM3 ..." - print "file.pattern_* can be generated by 'alm' with MODE = suggest." - print - print "For details of available options, \ - please type\n$ python displace.py -h" + print("Usage: displace.py [options] file1.pattern_HARMONIC\ + file2.pattern_ANHARM3 ...") + print("file.pattern_* can be generated by 'alm' with MODE = suggest.") + print("") + print("For details of available options, \ + please type\n$ python displace.py -h") exit(1) conditions = [options.VASP is None, @@ -1101,52 +1101,52 @@ def get_number_of_zerofill(npattern): options.LAMMPS is None] if conditions.count(True) == len(conditions): - print "Error : Either --VASP, --QE, --xTAPP, --LAMMPS option must be given." + print("Error : Either --VASP, --QE, --xTAPP, --LAMMPS option must be given.") exit(1) elif len(conditions) - conditions.count(True) > 1: - print "Error : --VASP, --QE, --xTAPP, and --LAMMPS cannot be given simultaneously." + print("Error : --VASP, --QE, --xTAPP, and --LAMMPS cannot be given simultaneously.") exit(1) elif options.VASP: code = "VASP" - print "--VASP option is given: Generate POSCAR files for VASP" - print + print("--VASP option is given: Generate POSCAR files for VASP") + print("") elif options.QE: code = "QE" - print "--QE option is given: Generate input files for Quantum-ESPRESSO." - print + print("--QE option is given: Generate input files for Quantum-ESPRESSO.") + print("") elif options.xTAPP: code = "xTAPP" - print "--xTAPP option is given: Generate input files for xTAPP." - print + print("--xTAPP option is given: Generate input files for xTAPP.") + print("") elif options.LAMMPS: code = "LAMMPS" - print "--LAMMPS option is given: Generate input files for LAMMPS." - print + print("--LAMMPS option is given: Generate input files for LAMMPS.") + print("") # Assign the magnitude of displacements if options.mag is None: options.mag = "0.02" disp_length = 0.02 - print "--mag option not given. Substituted by the default (0.02 Angstrom)" - print + print("--mag option not given. Substituted by the default (0.02 Angstrom)") + print("") else: disp_length = float(options.mag) if options.prefix is None: prefix = "disp" - print "--prefix option not given. Substituted by the default (\"disp\"). " - print + print("--prefix option not given. Substituted by the default (\"disp\"). ") + print("") else: prefix = options.prefix - print "-----------------------------------------------------------------" - print + print("-----------------------------------------------------------------") + print("") if code == "VASP": str_outfiles = "%s{counter}.POSCAR" % prefix @@ -1184,11 +1184,11 @@ def get_number_of_zerofill(npattern): common_settings, nat, x_cart, kd = read_lammps_structure(file_original) aa_inv = None - print "Original file : %s" % file_original - print "Output file format : %s" % str_outfiles - print "Magnitude of displacements : %s Angstrom" % disp_length - print "Number of atoms : %i" % nat - print + print("Original file : %s" % file_original) + print("Output file format : %s" % str_outfiles) + print("Magnitude of displacements : %s Angstrom" % disp_length) + print("Number of atoms : %i" % nat) + print("") disp_pattern = parse_displacement_patterns(args[:]) nzerofills = get_number_of_zerofill(len(disp_pattern)) @@ -1223,5 +1223,5 @@ def get_number_of_zerofill(npattern): write_lammps_structure(prefix, counter, header, common_settings, nat, kd, x_cart, disp) - print - print "All input files are created." + print("") + print("All input files are created.") diff --git a/tools/extract.py b/tools/extract.py index fbdb0c5b..a2009262 100755 --- a/tools/extract.py +++ b/tools/extract.py @@ -17,6 +17,7 @@ and energies. """ +from __future__ import print_function import numpy as np import optparse from displace import * @@ -97,7 +98,7 @@ def get_coordinate_VASP(xml_file, nat): return np.array(x, dtype=np.float) except: - print "Error in reading atomic positions from the XML file: %s" % xml_file + print("Error in reading atomic positions from the XML file: %s" % xml_file) def print_displacements_VASP(xml_files, @@ -117,7 +118,7 @@ def print_displacements_VASP(xml_files, try: x0_offset = np.reshape(x0_offset, (nat, 3)) except: - print "File %s contains too many position entries" % file_offset + print("File %s contains too many position entries" % file_offset) disp_offset = x0_offset - x0 for search_target in xml_files: @@ -134,9 +135,9 @@ def print_displacements_VASP(xml_files, disp *= conversion_factor for i in range(nat): - print "%15.7F %15.7F %15.7F" % (disp[i, 0], + print("%15.7F %15.7F %15.7F" % (disp[i, 0], disp[i, 1], - disp[i, 2]) + disp[i, 2])) def get_atomicforces_VASP(xml_file): @@ -157,7 +158,7 @@ def get_atomicforces_VASP(xml_file): return np.array(f, dtype=np.float) except: - print "Error in reading atomic forces from the XML file: %s" % xml_file + print("Error in reading atomic forces from the XML file: %s" % xml_file) def print_atomicforces_VASP(xml_files, @@ -173,7 +174,7 @@ def print_atomicforces_VASP(xml_files, try: force_offset = np.reshape(data0, (nat, 3)) except: - print "File %s contains too many force entries" % file_offset + print("File %s contains too many force entries" % file_offset) for search_target in xml_files: @@ -188,9 +189,9 @@ def print_atomicforces_VASP(xml_files, f *= conversion_factor for i in range(nat): - print "%15.8E %15.8E %15.8E" % (f[i][0], + print("%15.8E %15.8E %15.8E" % (f[i][0], f[i][1], - f[i][2]) + f[i][2])) def get_energies_VASP(xml_file): @@ -217,7 +218,7 @@ def get_energies_VASP(xml_file): return etot_array, ekin_array except: - print "Error in reading energies from the XML file: %s" % xml_file + print("Error in reading energies from the XML file: %s" % xml_file) def print_energies_VASP(xml_files, @@ -225,7 +226,7 @@ def print_energies_VASP(xml_files, conversion_factor, file_offset): - print "# Etot, Ekin" + print("# Etot, Ekin") etot_offset = 0.0 ekin_offset = 0.0 @@ -233,7 +234,7 @@ def print_energies_VASP(xml_files, if file_offset: etot, ekin = get_energies_VASP(file_offset) if len(etot) > 1 or len(ekin) > 1: - print "File %s contains too many energy entries" % file_offset + print("File %s contains too many energy entries" % file_offset) exit(1) if etot[0] != 'N/A': etot_offset = float(etot[0]) @@ -248,20 +249,20 @@ def print_energies_VASP(xml_files, if etot[i] != 'N/A': val_etot = float(etot[i]) - etot_offset if require_conversion: - print "%15.8E" % (val_etot * conversion_factor), + print("%15.8E" % (val_etot * conversion_factor), end=' ') else: - print "%15.8E" % val_etot, + print("%15.8E" % val_etot, end=' ') else: - print "%s" % etot[i], + print("%s" % etot[i], end=' ') if ekin[i] != 'N/A': val_ekin = float(ekin[i]) - ekin_offset if require_conversion: - print "%15.8E" % (val_ekin * conversion_factor) + print("%15.8E" % (val_ekin * conversion_factor)) else: - print "%15.8E" % val_ekin + print("%15.8E" % val_ekin) else: - print "%s" % ekin[i] + print("%s" % ekin[i]) # end functions for VASP @@ -316,7 +317,7 @@ def get_coordinates_QE(pwout_file, nat): line = f.readline() if not found_tag: - print "%s tag not found in %s" % (search_flag, pwout_file) + print("%s tag not found in %s" % (search_flag, pwout_file)) exit(1) x_additional = [] @@ -368,7 +369,7 @@ def print_displacements_QE(pwout_files, x_offset, x_tmp, ndata_offset, basis_tmp = get_coordinates_QE( file_offset, nat) if ndata_offset > 1: - print "File %s contains too many position entries" % file_offset + print("File %s contains too many position entries" % file_offset) exit(1) else: x_offset = alat * np.dot(x_offset, lavec_transpose_inv) @@ -387,9 +388,9 @@ def print_displacements_QE(pwout_files, disp *= conversion_factor for i in range(nat): - print "%15.7F %15.7F %15.7F" % (disp[i][0], + print("%15.7F %15.7F %15.7F" % (disp[i][0], disp[i][1], - disp[i][2]) + disp[i][2])) if num_data_disp > 1: @@ -402,7 +403,7 @@ def print_displacements_QE(pwout_files, elif "crystal" in basis: conversion_mat = np.identity(3) else: - print "This cannot happen." + print("This cannot happen.") exit(1) x_additional = np.reshape(x_additional, (num_data_disp, nat, 3)) @@ -417,9 +418,9 @@ def print_displacements_QE(pwout_files, disp *= conversion_factor for i in range(nat): - print "%15.7F %15.7F %15.7F" % (disp[i][0], + print("%15.7F %15.7F %15.7F" % (disp[i][0], disp[i][1], - disp[i][2]) + disp[i][2])) def get_atomicforces_QE(pwout_file): @@ -450,9 +451,9 @@ def get_atomicforces_QE(pwout_file): f.close() if not found_tag: - print "following search tags not found in %s" % pwout_file - print search_tag - print search_tag_QE6 + print("following search tags not found in %s" % pwout_file) + print(search_tag) + print(search_tag_QE6) exit(1) return np.array(force, dtype=np.float) @@ -471,12 +472,12 @@ def print_atomicforces_QE(str_files, try: force_offset = np.reshape(data0, (nat, 3)) except: - print "File %s contains too many force entries" % file_offset + print("File %s contains too many force entries" % file_offset) for search_target in str_files: force = get_atomicforces_QE(search_target) - ndata = len(force) / (3 * nat) + ndata = len(force) // (3 * nat) force = np.reshape(force, (ndata, nat, 3)) for idata in range(ndata): @@ -486,9 +487,9 @@ def print_atomicforces_QE(str_files, f *= conversion_factor for i in range(nat): - print "%19.11E %19.11E %19.11E" % (f[i][0], + print("%19.11E %19.11E %19.11E" % (f[i][0], f[i][1], - f[i][2]) + f[i][2])) def get_energies_QE(pwout_file): @@ -506,7 +507,7 @@ def get_energies_QE(pwout_file): found_tag = True if not found_tag: - print "%s tag not found in %s" % (search_tag, search_target) + print("%s tag not found in %s" % (search_tag, search_target)) exit(1) return np.array(etot, dtype=np.float) @@ -522,11 +523,11 @@ def print_energies_QE(str_files, else: data = get_energies_QE(file_offset) if len(data) > 1: - print "File %s contains too many energy entries" % file_offset + print("File %s contains too many energy entries" % file_offset) exit(1) etot_offset = data[0] - print "# Etot" + print("# Etot") for search_target in str_files: etot = get_energies_QE(search_target) @@ -537,7 +538,7 @@ def print_energies_QE(str_files, if require_conversion: val *= conversion_factor - print "%19.11E" % val + print("%19.11E" % val) # end functions for QE @@ -574,7 +575,7 @@ def get_coordinates_xTAPP(str_file, nat): line = f.readline() if not found_tag: - print "atom_position tag not found in %s" % str_file + print("atom_position tag not found in %s" % str_file) exit(1) f.close() @@ -603,13 +604,13 @@ def print_displacements_xTAPP(str_files, try: x0_offset = np.reshape(x0_offset, (nat, 3)) except: - print "File %s contains too many position entries" % file_offset + print("File %s contains too many position entries" % file_offset) disp_offset = x0_offset - x0 for search_target in str_files: x = get_coordinates_xTAPP(search_target, nat) - ndata = len(x) / (3 * nat) + ndata = len(x) // (3 * nat) x = np.reshape(x, (ndata, nat, 3)) for idata in range(ndata): @@ -620,9 +621,9 @@ def print_displacements_xTAPP(str_files, disp *= conversion_factor for i in range(nat): - print "%15.7F %15.7F %15.7F" % (disp[i][0], + print("%15.7F %15.7F %15.7F" % (disp[i][0], disp[i][1], - disp[i][2]) + disp[i][2])) def get_atomicforces_xTAPP(str_file): @@ -648,7 +649,7 @@ def get_atomicforces_xTAPP(str_file): line = f.readline() if not found_tag: - print "force tag not found in %s" % str_file + print("force tag not found in %s" % str_file) exit(1) f.close() @@ -669,12 +670,12 @@ def print_atomicforces_xTAPP(str_files, try: force_offset = np.reshape(data, (nat, 3)) except: - print "File %s contains too many position entries" % file_offset + print("File %s contains too many position entries" % file_offset) for search_target in str_files: force = get_atomicforces_xTAPP(search_target) - ndata = len(force) / (3 * nat) + ndata = len(force) // (3 * nat) force = np.reshape(force, (ndata, nat, 3)) for idata in range(ndata): @@ -684,9 +685,9 @@ def print_atomicforces_xTAPP(str_files, f *= conversion_factor for i in range(nat): - print "%19.11E %19.11E %19.11E" % (f[i][0], + print("%19.11E %19.11E %19.11E" % (f[i][0], f[i][1], - f[i][2]) + f[i][2])) def get_energies_xTAPP(str_file): @@ -705,7 +706,7 @@ def get_energies_xTAPP(str_file): found_tag = True if not found_tag: - print "%s tag not found in %s" % (search_tag, str_file) + print("%s tag not found in %s" % (search_tag, str_file)) exit(1) return np.array(etot, dtype=np.float) @@ -721,11 +722,11 @@ def print_energies_xTAPP(str_files, else: data = get_energies_xTAPP(file_offset) if len(data) > 1: - print "File %s contains too many energy entries" % file_offset + print("File %s contains too many energy entries" % file_offset) exit(1) etot_offset = data[0] - print "# Etot" + print("# Etot") for search_target in str_files: etot = get_energies_xTAPP(search_target) @@ -736,7 +737,7 @@ def print_energies_xTAPP(str_files, if require_conversion: val *= conversion_factor - print "%19.11E" % val + print("%19.11E" % val) # end functions for xTAPP @@ -800,7 +801,7 @@ def print_displacements_LAMMPS(lammps_files, else: dummy, nat_tmp, x0_offset, kd_offset = read_lammps_structure(file_offset) if nat_tmp != nat: - print "File %s contains too many/few position entries" % file_offset + print("File %s contains too many/few position entries" % file_offset) disp_offset = x0_offset - x_cart0 @@ -821,7 +822,7 @@ def print_displacements_LAMMPS(lammps_files, for search_target in lammps_files: x = get_coordinate_LAMMPS(search_target) - ndata = len(x) / (3 * nat) + ndata = len(x) // (3 * nat) x = np.reshape(x, (ndata, nat, 3)) for idata in range(ndata): @@ -831,9 +832,9 @@ def print_displacements_LAMMPS(lammps_files, disp *= conversion_factor for i in range(nat): - print "%20.14f %20.14f %20.14f" % (disp[i, 0], + print("%20.14f %20.14f %20.14f" % (disp[i, 0], disp[i, 1], - disp[i, 2]) + disp[i, 2])) else: @@ -841,7 +842,7 @@ def print_displacements_LAMMPS(lammps_files, dummy, nat_tmp, x_cart, kd_tmp = read_lammps_structure(search_target) if nat_tmp != nat: - print "File %s contains too many/few position entries" % search_target + print("File %s contains too many/few position entries" % search_target) disp = x_cart - x_cart0 - disp_offset @@ -849,9 +850,9 @@ def print_displacements_LAMMPS(lammps_files, disp *= conversion_factor for i in range(nat): - print "%20.14f %20.14f %20.14f" % (disp[i, 0], + print("%20.14f %20.14f %20.14f" % (disp[i, 0], disp[i, 1], - disp[i, 2]) + disp[i, 2])) def print_atomicforces_LAMMPS(lammps_files, nat, @@ -866,7 +867,7 @@ def print_atomicforces_LAMMPS(lammps_files, nat, try: force_offset = np.reshape(data, (nat, 3)) except: - print "File %s contains too many position entries" % file_offset + print("File %s contains too many position entries" % file_offset) # Automatic detection of the input format @@ -882,7 +883,7 @@ def print_atomicforces_LAMMPS(lammps_files, nat, for search_target in lammps_files: force = get_atomicforces_LAMMPS(search_target) - ndata = len(force) / (3 * nat) + ndata = len(force) // (3 * nat) force = np.reshape(force, (ndata, nat, 3)) for idata in range(ndata): @@ -892,9 +893,9 @@ def print_atomicforces_LAMMPS(lammps_files, nat, f *= conversion_factor for i in range(nat): - print "%19.11E %19.11E %19.11E" % (f[i][0], + print("%19.11E %19.11E %19.11E" % (f[i][0], f[i][1], - f[i][2]) + f[i][2])) # Other functions @@ -916,11 +917,11 @@ def refold(x): file_results = args[0:] if len(file_results) == 0: - print "Usage: extract.py [options] vasprun*.xml \ -(or *.pw.out, or *.str)" - print - print "For details of available options, please type\n\ -$ python displace.py -h" + print("Usage: extract.py [options] vasprun*.xml \ +(or *.pw.out, or *.str)") + print() + print("For details of available options, please type\n\ +$ python displace.py -h") exit(1) Bohr_radius = 0.52917721067 @@ -932,11 +933,11 @@ def refold(x): options.LAMMPS is None] if conditions.count(True) == len(conditions): - print "Error : Either --VASP, --QE, --xTAPP, --LAMMPS option must be given." + print("Error : Either --VASP, --QE, --xTAPP, --LAMMPS option must be given.") exit(1) elif len(conditions) - conditions.count(True) > 1: - print "Error : --VASP, --QE, --xTAPP, and --LAMMPS cannot be given simultaneously." + print("Error : --VASP, --QE, --xTAPP, and --LAMMPS cannot be given simultaneously.") exit(1) elif options.VASP: @@ -959,7 +960,7 @@ def refold(x): energy_conv_factor = 0.5 / Rydberg_to_eV else: - print "Invalid options for --unit" + print("Invalid options for --unit") exit(1) elif options.QE: @@ -982,7 +983,7 @@ def refold(x): energy_conv_factor = 0.5 else: - print "Error : Invalid option for --unit" + print("Error : Invalid option for --unit") exit(1) elif options.xTAPP: @@ -1005,7 +1006,7 @@ def refold(x): energy_conv_factor = 1.0 else: - print "Error : Invalid option for --unit" + print("Error : Invalid option for --unit") exit(1) elif options.LAMMPS: @@ -1039,7 +1040,7 @@ def refold(x): elif options.get == "energy": print_energy = True else: - print "Please specify which quantity to extract by the --get option." + print("Please specify which quantity to extract by the --get option.") exit(1) # Get nat, aa, x_frac0 diff --git a/tools/plotband.py b/tools/plotband.py index b60cc250..93b5fcfa 100755 --- a/tools/plotband.py +++ b/tools/plotband.py @@ -66,11 +66,11 @@ def change_scale(array, str_scale): str_tmp = str_scale.lower() if str_tmp == 'kayser': - print "Band structure will be shown in units of cm^{-1}" + print("Band structure will be shown in units of cm^{-1}") return array elif str_tmp == 'mev': - print "Band structure will be shown in units of meV" + print("Band structure will be shown in units of meV") kayser_to_mev = 0.0299792458 * 1.0e+12 * \ 6.62606896e-34 / 1.602176565e-19 * 1000 @@ -82,7 +82,7 @@ def change_scale(array, str_scale): return array elif str_tmp == 'thz': - print "Band structure will be shown in units of THz" + print("Band structure will be shown in units of THz") kayser_to_thz = 0.0299792458 for i in range(len(array)): @@ -93,8 +93,8 @@ def change_scale(array, str_scale): return array else: - print "Unrecognizable option for --unit %s" % str_scale - print "Band structure will be shown in units of cm^{-1}" + print("Unrecognizable option for --unit %s" % str_scale) + print("Band structure will be shown in units of cm^{-1}") return array @@ -150,11 +150,11 @@ def get_xy_minmax(array): nfiles = len(files) if nfiles == 0: - print "Usage: plotband.py [options] file1.bands file2.bands ..." - print "For details of available options, please type\n$ python plotband.py -h" + print("Usage: plotband.py [options] file1.bands file2.bands ...") + print("For details of available options, please type\n$ python plotband.py -h") exit(1) else: - print "Number of files = %d" % nfiles + print("Number of files = %d" % nfiles) xtickslabels, xticksvars = get_kpath_and_kval(files[0]) data_merged = [] @@ -196,7 +196,7 @@ def get_xy_minmax(array): ymax = options.emax if ymin > ymax: - print "Warning: emin > emax" + print("Warning: emin > emax") plt.axis([xmin, xmax, ymin, ymax]) diff --git a/tools/plotdos.py b/tools/plotdos.py index 119ebeb9..31e1deec 100755 --- a/tools/plotdos.py +++ b/tools/plotdos.py @@ -85,11 +85,11 @@ def change_xscale(array, str_scale): str_tmp = str_scale.lower() if str_tmp == 'kayser': - print "Phonon DOS will be shown in units of cm^{-1}" + print("Phonon DOS will be shown in units of cm^{-1}") return array elif str_tmp == 'mev': - print "Phonon DOS will be shown in units of meV" + print("Phonon DOS will be shown in units of meV") kayser_to_mev = 0.0299792458 * 1.0e+12 * \ 6.62606896e-34 / 1.602176565e-19 * 1000 @@ -99,7 +99,7 @@ def change_xscale(array, str_scale): return array elif str_tmp == 'thz': - print "Phonon DOS will be shown in units of THz" + print("Phonon DOS will be shown in units of THz") kayser_to_thz = 0.0299792458 for i in range(len(array)): @@ -108,8 +108,8 @@ def change_xscale(array, str_scale): return array else: - print "Unrecognizable option for --unit %s" % str_scale - print "Phonon DOS will be shown in units of cm^{-1}" + print("Unrecognizable option for --unit %s" % str_scale) + print("Phonon DOS will be shown in units of cm^{-1}") return array @@ -140,11 +140,11 @@ def sum_atom_projected_dos(pdos_tmp, natoms_tmp): nfiles = len(files) if nfiles == 0: - print "Usage: plotdos.py [options] file1.dos file2.dos ..." - print "For details of available options, please type\n$ python plotdos.py -h" + print("Usage: plotdos.py [options] file1.dos file2.dos ...") + print("For details of available options, please type\n$ python plotdos.py -h") exit(1) else: - print "Number of files = %d" % nfiles + print("Number of files = %d" % nfiles) energy_axis = [] dos_merged = [] @@ -172,7 +172,7 @@ def sum_atom_projected_dos(pdos_tmp, natoms_tmp): symbols, natoms = get_natoms_and_symbols(files[i]) if len(dos_merged[i][0, 1:]) != np.sum(natoms): - print "Error: Projected DOS is not contained in the %d-th file" % (i + 1) + print("Error: Projected DOS is not contained in the %d-th file" % (i + 1)) exit(1) else: pdos = sum_atom_projected_dos(dos_merged[i][:, 1:], natoms) @@ -204,7 +204,7 @@ def sum_atom_projected_dos(pdos_tmp, natoms_tmp): xmax = options.emax if xmin > xmax: - print "Warning: emin > emax" + print("Warning: emin > emax") ymax *= 1.05 plt.axis([xmin, xmax, ymin, ymax]) From da0c50262e0551f64076e7b3ee3a395a2e5af1e5 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Tue, 31 Oct 2017 04:23:02 +0900 Subject: [PATCH 34/81] Added some descriptions in Si LAMMPS tutorial. --- .../tutorial_pages/02_silicon_lammps.rst | 63 ++++++++++++++++++- 1 file changed, 61 insertions(+), 2 deletions(-) diff --git a/docs/source/tutorial_pages/02_silicon_lammps.rst b/docs/source/tutorial_pages/02_silicon_lammps.rst index f24767d2..2530d518 100644 --- a/docs/source/tutorial_pages/02_silicon_lammps.rst +++ b/docs/source/tutorial_pages/02_silicon_lammps.rst @@ -1,8 +1,67 @@ .. _label_tutorial_02: +.. raw:: html + + + +.. role:: red + Silicon with LAMMPS ------------------- -In this page, we show how to use ALAMODE together with the LAMMPS. -As a simple example, we calculate phonon dispersion curves of Si using the Stillinger-Weber potential implemented in LAMMPS. \ No newline at end of file +Here, we demonstrate how to use ALAMODE together with LAMMPS. +All input files can be found in the **example/Si_LAMMPS** directory. +Before starting the tutorial, please build the LAMMPS code (e.g. ``lmp_serial``). + +As a simple example, we calculate phonon dispersion curves of Si using the Stillinger-Weber (SW) potential implemented in LAMMPS. +First, you need to make two input files for LAMMPS: :red:`in.sw` and :red:`Si222.lammps` (file name is arbitrary, though). +:red:`in.sw` is the main input file for LAMMPS, in which the type of the empirical force field is defined as follows: + +.. literalinclude:: ../../example/Si_LAMMPS/in.sw + +In the file :red:`Si222.lammps`, the lattice vectors and atomic positions of a relaxed supercell structure are defined as follows: + +.. literalinclude:: ../../example/Si_LAMMPS/Si222.lammps + :lines: 1-30 + +Next, please generate a set of structure files for displaced configurations using +the python script:: + + $ python displace.py --LAMMPS=Si222.lammps --mag=0.01 --prefix harm si222.pattern_HARMONIC + $ python displace.py --LAMMPS=Si222.lammps --mag=0.04 --prefix cubic si222.pattern_ANHARM3 + +The pattern files can be generated by the **alm** code as decribed :ref:`here `. +The above commands create ``harm1.lammps`` and ``cubic[01-20].lammps`` structure files. +Then, run the following script and calculate atomic forces for the generated structures. +This should finish in a few seconds. + +:: + + !#/bin/bash + + cp harm1.lammps tmp.lammps + lmp_serial < in.sw > log.lammps + cp DISP DISP.harm1 + cp FORCE FORCE.harm1 + + for ((i=1;i<=20;i++)) + do + num=`echo $i | awk '{printf("%02d",$1)}'` + cp cubic${num}.lammps tmp.lammps + lmp_serial < in.sw > log.lammps + cp DISP DISP.cubic${num} + cp FORCE FORCE.cubic${num} + done + +After the force calculations are finished, displacement and force data sets +can be generated as follows:: + + $ python extract.py --LAMMPS=Si222.lammps --get=disp DISP.harm1 > disp.dat + $ python extract.py --LAMMPS=Si222.lammps --get=force FORCE.harm1 > force.dat + + $ python extract.py --LAMMPS=Si222.lammps --get=disp DISP.cubic* > disp3.dat + $ python extract.py --LAMMPS=Si222.lammps --get=force FORCE.cubic* > force3.dat + +Then, using these files and following exactly the same procedure as the last tutorial section, +you can calculate phonons and thermal conductivity of Si using the SW potential. 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These files will be used in the following fitting procedure as ``DFILE`` and ``FFILE``. (See :ref:`Format of DFILE and FFILE`). @@ -230,8 +217,8 @@ For visualizing phonon dispersion relations, we provide a Python script :red:`pl Then, the phonon dispersion is shown by a pop-up window as follows: -.. image:: ../img/si_phband.png - :scale: 60 +.. image:: ../img/Si_phband_DFT.png + :scale: 40 :align: center You can save the figure as png, eps, or other formats from this window. @@ -263,8 +250,8 @@ The command will show the phonon DOS of Si by a pop-up window: -.. image:: ../img/si_phdos.png - :scale: 60 +.. image:: ../img/Si_phdos_DFT.png + :scale: 40 :align: center To improve the resolution of DOS, try again with a denser :math:`k` grid and a smaller ``DELTA_E`` value. diff --git a/tools/plotband.py b/tools/plotband.py index 93b5fcfa..8043c249 100755 --- a/tools/plotband.py +++ b/tools/plotband.py @@ -34,6 +34,7 @@ # font styles mpl.rc('font', **{'family': 'Times New Roman', 'sans-serif': ['Helvetica']}) +mpl.rc('text', usetex=True) # line colors and styles color = ['b', 'g', 'r', 'm', 'k', 'c', 'y', 'r'] @@ -207,7 +208,7 @@ def get_xy_minmax(array): ax.xaxis.grid(True, linestyle='-') if options.print_key: - plt.legend(loc='lower right', prop={'size': 10}) + plt.legend(loc='best', prop={'size': 10}) # plt.savefig('band_tmp.png', dpi=300, transparent=True) plt.show() diff --git a/tools/plotdos.py b/tools/plotdos.py index 31e1deec..e7cdee4d 100755 --- a/tools/plotdos.py +++ b/tools/plotdos.py @@ -185,11 +185,11 @@ def sum_atom_projected_dos(pdos_tmp, natoms_tmp): counter_line += 1 if options.unitname.lower() == "mev": - plt.xlabel("Frequency (meV)", fontsize=16, labelpad=20) + plt.xlabel("Frequency (meV)", fontsize=16) elif options.unitname.lower() == "thz": - plt.xlabel("Frequency (THz)", fontsize=16, labelpad=20) + plt.xlabel("Frequency (THz)", fontsize=16) else: - plt.xlabel("Frequency (cm${}^{-1}$)", fontsize=16, labelpad=10) + plt.xlabel("Frequency (cm${}^{-1}$)", fontsize=16) plt.ylabel("Phonon DOS", fontsize=16, labelpad=20) @@ -214,5 +214,6 @@ def sum_atom_projected_dos(pdos_tmp, natoms_tmp): if options.print_key: plt.legend(loc='upper right', prop={'size': 12}) - + + plt.tight_layout() plt.show() From 069d4f9ce9fa99922a96f760a8c5c62240e8e474 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Tue, 31 Oct 2017 18:05:24 +0900 Subject: [PATCH 36/81] Make the cutoff radii cosistent with the case of the QE tutorial --- example/Si_LAMMPS/run_all.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/example/Si_LAMMPS/run_all.sh b/example/Si_LAMMPS/run_all.sh index bd018abc..f36c28c5 100644 --- a/example/Si_LAMMPS/run_all.sh +++ b/example/Si_LAMMPS/run_all.sh @@ -27,7 +27,7 @@ cat << EOF > si_alm0.in / &cutoff - Si-Si 7.4 7.4 + Si-Si 7.3 7.3 / @@ -165,7 +165,7 @@ cat << EOF > si_alm1.in / &cutoff - Si-Si 7.4 7.4 + Si-Si 7.3 7.3 / @@ -267,7 +267,7 @@ cat << EOF > si_alm2.in / &cutoff - Si-Si 7.4 7.4 + Si-Si 7.3 7.3 / From 02d98efbf8bef9bb14361248b47c19dfe904f33e Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Tue, 31 Oct 2017 18:06:38 +0900 Subject: [PATCH 37/81] Changed gcc version in Makefiles --- alm/Makefile.osx | 2 +- tools/Makefile | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/alm/Makefile.osx b/alm/Makefile.osx index a9a73f15..75862e7a 100644 --- a/alm/Makefile.osx +++ b/alm/Makefile.osx @@ -7,7 +7,7 @@ # Use gcc >= 4.8 to use OpenMP # OpenMP-enabled gcc can be installed via homebrew -CXX = g++-6 +CXX = g++-7 CXXFLAGS = -O2 -fopenmp INCLUDE = -I../include diff --git a/tools/Makefile b/tools/Makefile index 4d2eafb9..b944151c 100644 --- a/tools/Makefile +++ b/tools/Makefile @@ -9,7 +9,7 @@ #CXX = icpc # OSX -CXX = c++ +CXX = g++-7 CXXFLAGS = -O2 From bf8b90cf99940e44a25a0efb9e81fbda9b17d975 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Tue, 31 Oct 2017 18:59:45 +0900 Subject: [PATCH 38/81] Adjusted the image sizes --- docs/source/tutorial_pages/01_silicon.rst | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/source/tutorial_pages/01_silicon.rst b/docs/source/tutorial_pages/01_silicon.rst index 3ca9f592..6e834c98 100644 --- a/docs/source/tutorial_pages/01_silicon.rst +++ b/docs/source/tutorial_pages/01_silicon.rst @@ -215,10 +215,10 @@ For visualizing phonon dispersion relations, we provide a Python script :red:`pl $ python plotband.py si222.bands -Then, the phonon dispersion is shown by a pop-up window as follows: +Then, the phonon dispersion is displayed as follows: .. image:: ../img/Si_phband_DFT.png - :scale: 40 + :scale: 30 :align: center You can save the figure as png, eps, or other formats from this window. @@ -251,7 +251,7 @@ The command will show the phonon DOS of Si by a pop-up window: .. image:: ../img/Si_phdos_DFT.png - :scale: 40 + :scale: 30 :align: center To improve the resolution of DOS, try again with a denser :math:`k` grid and a smaller ``DELTA_E`` value. From 93fefdfab5dcd404e668689a5cad36576ec0c375 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 2 Nov 2017 19:33:57 +0900 Subject: [PATCH 39/81] Imported necessary files and functions for SCPH calculations --- anphon/Makefile.linux | 3 +- anphon/Makefile.osx | 9 +- anphon/dynamical.cpp | 2 +- anphon/dynamical.h | 21 +- anphon/fcs_phonon.cpp | 5 + anphon/fcs_phonon.h | 6 + anphon/kpoint.cpp | 2 +- anphon/parsephon.cpp | 116 +- anphon/phonon_dos.cpp | 29 + anphon/phonon_dos.h | 2 + anphon/phonons.cpp | 41 +- anphon/phonons.h | 2 + anphon/pointers.h | 2 + anphon/relaxation.cpp | 1 + anphon/scph.cpp | 3407 ++++++++++++++++++++++++++++++++++++++ anphon/scph.h | 185 +++ anphon/write_phonons.cpp | 15 +- 17 files changed, 3827 insertions(+), 21 deletions(-) create mode 100644 anphon/scph.cpp create mode 100644 anphon/scph.h diff --git a/anphon/Makefile.linux b/anphon/Makefile.linux index afc7c4d6..90d749b5 100644 --- a/anphon/Makefile.linux +++ b/anphon/Makefile.linux @@ -28,7 +28,8 @@ CXXSRC= phonons.cpp error.cpp fcs_phonon.cpp parsephon.cpp dynamical.cpp \ main.cpp memory.cpp system.cpp timer.cpp write_phonons.cpp kpoint.cpp \ phonon_dos.cpp phonon_velocity.cpp integration.cpp relaxation.cpp \ thermodynamics.cpp conductivity.cpp symmetry_core.cpp \ - mpi_common.cpp gruneisen.cpp isotope.cpp selfenergy.cpp + mpi_common.cpp gruneisen.cpp isotope.cpp selfenergy.cpp \ + scph.cpp OBJS= ${CXXSRC:.cpp=.o} diff --git a/anphon/Makefile.osx b/anphon/Makefile.osx index 5a0847de..b731c85e 100644 --- a/anphon/Makefile.osx +++ b/anphon/Makefile.osx @@ -6,8 +6,8 @@ #----------------------------------------------- MPICXX = mpic++ -CXXFLAGS = -O2 -INCLUDE = -I../include +CXXFLAGS = -O3 -std=c++11 +INCLUDE = -I../include -I$(HOME)/include LINKER = ${MPICXX} @@ -17,7 +17,7 @@ LINKER = ${MPICXX} LDFLAGS = -framework Accelerate LAPACK = -llapack -LIBS = ${LAPACK} +LIBS = ${LAPACK} -lfftw3 #---------------------------------------------- # General rules @@ -32,7 +32,8 @@ CXXSRC= phonons.cpp error.cpp fcs_phonon.cpp parsephon.cpp dynamical.cpp \ main.cpp memory.cpp system.cpp timer.cpp write_phonons.cpp kpoint.cpp \ phonon_dos.cpp phonon_velocity.cpp integration.cpp relaxation.cpp \ thermodynamics.cpp conductivity.cpp symmetry_core.cpp \ - mpi_common.cpp gruneisen.cpp isotope.cpp selfenergy.cpp + mpi_common.cpp gruneisen.cpp isotope.cpp selfenergy.cpp \ + scph.cpp OBJS= ${CXXSRC:.cpp=.o} diff --git a/anphon/dynamical.cpp b/anphon/dynamical.cpp index 41d6acd8..16570df4 100644 --- a/anphon/dynamical.cpp +++ b/anphon/dynamical.cpp @@ -91,7 +91,7 @@ void Dynamical::setup_dynamical(std::string mode) eigenvectors = true; /* - if (phon->mode == "RTA") { + if (phon->mode == "RTA" || phon->mode == "SCPH") { eigenvectors = true; } else { if (print_eigenvectors || writes->print_msd || writes->print_xsf || writes->print_anime diff --git a/anphon/dynamical.h b/anphon/dynamical.h index 10b601e1..fa121cfb 100644 --- a/anphon/dynamical.h +++ b/anphon/dynamical.h @@ -67,6 +67,8 @@ namespace PHON_NS double *, std::complex **, bool); void modify_eigenvectors(); + + double fold(double); double freq(const double); @@ -74,18 +76,21 @@ namespace PHON_NS double **, double ***); - private: - - void load_born(); void calc_analytic_k(double *, - std::vector, - std::complex **); + std::vector, + std::complex **); void calc_nonanalytic_k(double *, double *, - std::complex **); + std::complex **); void calc_nonanalytic_k2(double *, double *, - std::vector, - std::complex **); + std::vector, + std::complex **); + + private: + + void load_born(); + + void prepare_mindist_list(std::vector **); void calc_atomic_participation_ratio(std::complex *, double *); double distance(double *, double *); diff --git a/anphon/fcs_phonon.cpp b/anphon/fcs_phonon.cpp index 4b110434..2ba507f7 100644 --- a/anphon/fcs_phonon.cpp +++ b/anphon/fcs_phonon.cpp @@ -80,6 +80,11 @@ void Fcs_phonon::setup(std::string mode) maxorder = 2; require_quartic = false; } + } else if (mode == "SCPH") { + require_cubic = true; + require_quartic = true; + maxorder = 3; + relaxation->quartic_mode = 1; } memory->allocate(force_constant_with_cell, maxorder); diff --git a/anphon/fcs_phonon.h b/anphon/fcs_phonon.h index 53a63bc2..9d3cf9f7 100644 --- a/anphon/fcs_phonon.h +++ b/anphon/fcs_phonon.h @@ -134,6 +134,12 @@ namespace PHON_NS index_a.push_back(a.pairs[i].index); index_b.push_back(b.pairs[i].index); } + for (int i = 0; i < a.pairs.size(); ++i) { + index_a.push_back(a.pairs[i].tran); + index_a.push_back(a.pairs[i].cell_s); + index_b.push_back(b.pairs[i].tran); + index_b.push_back(b.pairs[i].cell_s); + } return lexicographical_compare(index_a.begin(), index_a.end(), index_b.begin(), index_b.end()); } diff --git a/anphon/kpoint.cpp b/anphon/kpoint.cpp index bc54bb59..72302d5a 100644 --- a/anphon/kpoint.cpp +++ b/anphon/kpoint.cpp @@ -62,7 +62,7 @@ Kpoint::~Kpoint() void Kpoint::kpoint_setups(std::string mode) { - small_group_of_k = NULL; + small_group_of_k = nullptr; symmetry->symmetry_flag = true; unsigned int i, j; diff --git a/anphon/parsephon.cpp b/anphon/parsephon.cpp index 03cc1c0b..3b3f2f71 100644 --- a/anphon/parsephon.cpp +++ b/anphon/parsephon.cpp @@ -34,6 +34,9 @@ #include "isotope.h" #include "phonon_velocity.h" #include "integration.h" +#include "scph.h" +#include + #include #include @@ -93,27 +96,36 @@ void Input::parse_general_vars() int i; int nsym, nbands, ismear, nkd; + unsigned int maxiter; unsigned int nonanalytic; + unsigned int ialgo_scph; double *masskd; double Tmin, Tmax, dT, na_sigma, epsilon; double emin, emax, delta_e; - double tolerance; + double tolerance, tolerance_scph; + double mixalpha; bool printsymmetry; - bool restart; + bool restart, restart_scph; bool sym_time_reversal, use_triplet_symmetry; + bool selenergy_offdiagonal; bool update_fc2; + bool lower_temp, warm_start; struct stat st; std::string prefix, mode, fcsinfo, fc2info; std::string borninfo, file_result; + std::string file_dymat; std::string *kdname; std::string str_tmp; std::string str_allowed_list = "PREFIX MODE NSYM TOLERANCE PRINTSYM FCSXML FC2XML TMIN TMAX DT \ NBANDS NONANALYTIC BORNINFO NA_SIGMA ISMEAR EPSILON EMIN EMAX DELTA_E \ - RESTART TREVSYM NKD KD MASS TRISYM"; + RESTART TREVSYM NKD KD MASS TRISYM KMESH_SCPH KMESH_INTERPOLATE \ + MIXALPHA MAXITER RESTART_SCPH IALGO SELF_OFFDIAG PREC_EWALD TOL_SCPH \ + LOWER_TEMP WARMSTART"; std::string str_no_defaults = "PREFIX MODE FCSXML NKD KD MASS"; std::vector no_defaults, celldim_v; std::vector kdname_v, masskd_v; + std::vector kmesh_v, kmesh_interpolate_v; std::map general_var_dict; if (from_stdin) { @@ -141,6 +153,7 @@ void Input::parse_general_vars() mode = general_var_dict["MODE"]; file_result = prefix + ".result"; + file_dymat = prefix + ".scph_dymat"; std::transform(mode.begin(), mode.end(), mode.begin(), toupper); assign_val(nsym, "NSYM", general_var_dict); @@ -185,6 +198,7 @@ void Input::parse_general_vars() nonanalytic = 0; nsym = 0; tolerance = 1.0e-6; + tolerance_scph = 1.0e-10; printsymmetry = false; sym_time_reversal = false; use_triplet_symmetry = true; @@ -198,6 +212,15 @@ void Input::parse_general_vars() restart = false; } + // if file_dymat exists in the current directory, + // restart mode will be automatically turned on for SCPH calculations. + + if (stat(file_dymat.c_str(), &st) == 0) { + restart_scph = true; + } else { + restart_scph = false; + } + nbands = -1; borninfo = ""; fc2info = ""; @@ -206,6 +229,12 @@ void Input::parse_general_vars() epsilon = 10.0; na_sigma = 0.1; + maxiter = 1000; + mixalpha = 0.1; + selenergy_offdiagonal = true; + ialgo_scph = 0; + lower_temp = true; + warm_start = true; // Assign given values @@ -224,6 +253,7 @@ void Input::parse_general_vars() assign_val(nonanalytic, "NONANALYTIC", general_var_dict); assign_val(restart, "RESTART", general_var_dict); + assign_val(restart_scph, "RESTART_SCPH", general_var_dict); assign_val(nbands, "NBANDS", general_var_dict); assign_val(borninfo, "BORNINFO", general_var_dict); @@ -236,6 +266,62 @@ void Input::parse_general_vars() assign_val(use_triplet_symmetry, "TRISYM", general_var_dict); + assign_val(maxiter, "MAXITER", general_var_dict); + assign_val(mixalpha, "MIXALPHA", general_var_dict); + assign_val(selenergy_offdiagonal, "SELF_OFFDIAG", general_var_dict); + assign_val(ialgo_scph, "IALGO", general_var_dict); + assign_val(tolerance_scph, "TOL_SCPH", general_var_dict); + assign_val(lower_temp, "LOWER_TEMP", general_var_dict); + assign_val(warm_start, "WARMSTART", general_var_dict); + + + str_tmp = general_var_dict["KMESH_SCPH"]; + + if (!str_tmp.empty()) { + + std::istringstream is(str_tmp); + + while (1) { + str_tmp.clear(); + is >> str_tmp; + if (str_tmp.empty()) { + break; + } + kmesh_v.push_back(my_cast(str_tmp)); + } + + if (kmesh_v.size() != 3) { + error->exit("parse_general_vars", "The number of entries for KMESH_SCPH has to be 3."); + } + } else { + if (mode == "SCPH") { + error->exit("parse_general_vars", "Please specify KMESH_SCPH for mode = SCPH"); + } + } + + str_tmp = general_var_dict["KMESH_INTERPOLATE"]; + if (!str_tmp.empty()) { + + std::istringstream is(str_tmp); + + while (1) { + str_tmp.clear(); + is >> str_tmp; + if (str_tmp.empty()) { + break; + } + kmesh_interpolate_v.push_back(my_cast(str_tmp)); + } + + if (kmesh_interpolate_v.size() != 3) { + error->exit("parse_general_vars", "The number of entries for KMESH_INTERPOLATE has to be 3."); + } + } else { + if (mode == "SCPH") { + error->exit("parse_general_vars", "Please specify KMESH_INTERPOLATE for mode = SCPH"); + } + } + if (nonanalytic > 2) { error->exit("parse_general_vars", "NONANALYTIC should be 0, 1, or 2."); @@ -287,6 +373,23 @@ void Input::parse_general_vars() integration->ismear = ismear; relaxation->use_triplet_symmetry = use_triplet_symmetry; + if (mode == "SCPH") { + for (i = 0; i < 3; ++i) { + scph->kmesh_scph[i] = kmesh_v[i]; + scph->kmesh_interpolate[i] = kmesh_interpolate_v[i]; + } + scph->mixalpha = mixalpha; + scph->maxiter = maxiter; + scph->restart_scph = restart_scph; + scph->selfenergy_offdiagonal = selenergy_offdiagonal; + scph->ialgo = ialgo_scph; + scph->tolerance_scph = tolerance_scph; + scph->lower_temp = lower_temp; + scph->warmstart_scph = warm_start; + } + kmesh_v.clear(); + kmesh_interpolate_v.clear(); + general_var_dict.clear(); } @@ -307,6 +410,7 @@ void Input::parse_analysis_vars(const bool use_default_values) bool two_phonon_dos; bool print_xsf, print_anime; bool print_V3, participation_ratio; + bool print_self_consistent_fc2; bool bubble_omega; int quartic_mode; @@ -351,6 +455,8 @@ void Input::parse_analysis_vars(const bool use_default_values) calculate_kappa_spec = 0; + print_self_consistent_fc2 = false; + // Assign values to variables @@ -489,6 +595,10 @@ void Input::parse_analysis_vars(const bool use_default_values) memory->deallocate(isotope_factor); } + if (phon->mode == "SCPH") { + scph->print_self_consistent_fc2 = print_self_consistent_fc2; + } + analysis_var_dict.clear(); } diff --git a/anphon/phonon_dos.cpp b/anphon/phonon_dos.cpp index 5fa4c0c8..bbfdbe13 100644 --- a/anphon/phonon_dos.cpp +++ b/anphon/phonon_dos.cpp @@ -525,6 +525,35 @@ void Dos::calc_total_scattering_phase_space(double **omega, } } +void Dos::calc_dos_scph(double ***eval_anharm, double **dos_scph) +{ + int i; + unsigned int j, k; + unsigned int iT; + unsigned int nk = kpoint->nk; + unsigned int neval = dynamical->neval; + double **eval; + + double Tmin = system->Tmin; + double Tmax = system->Tmax; + double dT = system->dT; + unsigned int NT = static_cast((Tmax - Tmin) / dT) + 1; + + memory->allocate(eval, neval, nk); + + for (iT = 0; iT < NT; ++iT) { + + for (j = 0; j < nk; ++j) { + for (k = 0; k < neval; ++k) { + eval[k][j] = writes->in_kayser(eval_anharm[iT][j][k]); + // std::cout << eval[k][j] << std::endl; + } + } + + calc_dos(nk_irreducible, kmap_irreducible, eval, n_energy, energy_dos, + dos_scph[iT], neval, integration->ismear, kpoint->kpoint_irred_all); + } +} void Dos::calc_scattering_phase_space_with_Bose(double **eval, const int smearing_method, diff --git a/anphon/phonon_dos.h b/anphon/phonon_dos.h index d55744f6..a98c4463 100644 --- a/anphon/phonon_dos.h +++ b/anphon/phonon_dos.h @@ -40,6 +40,8 @@ namespace PHON_NS double ****sps3_with_bose; + void calc_dos_scph(double ***, double **); + private: unsigned int nk_irreducible; int *kmap_irreducible; diff --git a/anphon/phonons.cpp b/anphon/phonons.cpp index 2446cbb7..b6e03a50 100644 --- a/anphon/phonons.cpp +++ b/anphon/phonons.cpp @@ -32,6 +32,7 @@ #include "isotope.h" #include "selfenergy.h" #include "version.h" +#include "scph.h" #ifdef _OPENMP #include @@ -79,10 +80,12 @@ PHON::PHON(int narg, char **arg, MPI_Comm comm) execute_RTA(); - } else { + } else if (mode == "SCPH") { - error->exit("phonons", "invalid mode"); + execute_self_consistent_phonon(); + } else { + error->exit("phonons", "invalid mode: ", mode.c_str()); } if (mympi->my_rank == 0) { @@ -118,6 +121,7 @@ void PHON::create_pointers() dos = new Dos(this); gruneisen = new Gruneisen(this); isotope = new Isotope(this); + scph = new Scph(this); } void PHON::destroy_pointers() @@ -140,6 +144,7 @@ void PHON::destroy_pointers() delete dos; delete gruneisen; delete isotope; + delete scph; } void PHON::setup_base() @@ -262,3 +267,35 @@ void PHON::execute_RTA() } } +void PHON::execute_self_consistent_phonon() +{ + if (mympi->my_rank == 0) { + std::cout << " MODE = SCPH " << std::endl; + std::cout << " " << std::endl; + std::cout << " Self-consistent phonon calculation to estimate " << std::endl; + std::cout << " anharmonic phonon frequencies. " << std::endl; + std::cout << " Harmonic and quartic force constants will be used. " << std::endl; + std::cout << std::endl; + } + + setup_base(); + dos->setup(); + + dynamical->diagonalize_dynamical_all(); + + if (kpoint->kpoint_mode == 2) { + integration->setup_integration(); + } + + scph->setup_scph(); + scph->exec_scph(); + + if (kpoint->kpoint_mode == 2) { + integration->finish_integration(); + } + + dynamical->finish_dynamical(); + + scph->finish_scph(); +} + diff --git a/anphon/phonons.h b/anphon/phonons.h index de0a98be..ea43e69e 100644 --- a/anphon/phonons.h +++ b/anphon/phonons.h @@ -46,6 +46,7 @@ namespace PHON_NS class Gruneisen *gruneisen; class MyMPI *mympi; class Isotope *isotope; + class Scph *scph; void create_pointers(); void destroy_pointers(); @@ -55,6 +56,7 @@ namespace PHON_NS void execute_phonons(); void execute_RTA(); + void execute_self_consistent_phonon(); void setup_base(); }; } diff --git a/anphon/pointers.h b/anphon/pointers.h index 3ac09140..3b3fe932 100644 --- a/anphon/pointers.h +++ b/anphon/pointers.h @@ -38,6 +38,7 @@ namespace PHON_NS gruneisen(ptr->gruneisen), mympi(ptr->mympi), isotope(ptr->isotope), + scph(ptr->scph), timer(ptr->timer) {} virtual ~Pointers() {} @@ -63,6 +64,7 @@ namespace PHON_NS Gruneisen *&gruneisen; MyMPI *&mympi; Isotope *&isotope; + Scph *&scph; Timer *&timer; }; } diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index f1a2c50d..f77286b6 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -37,6 +37,7 @@ or http://opensource.org/licenses/mit-license.php for information. #include "write_phonons.h" #include "constants.h" #include "mathfunctions.h" +#include "timer.h" using namespace PHON_NS; diff --git a/anphon/scph.cpp b/anphon/scph.cpp new file mode 100644 index 00000000..0976c308 --- /dev/null +++ b/anphon/scph.cpp @@ -0,0 +1,3407 @@ +#include "mpi_common.h" +#include "scph.h" +#include "dynamical.h" +#include "kpoint.h" +#include "relaxation.h" +#include "memory.h" +#include "thermodynamics.h" +#include "write_phonons.h" +#include "constants.h" +#include "system.h" +#include "error.h" +#include "mathfunctions.h" +#include "parsephon.h" +#include "phonon_dos.h" +#include "symmetry_core.h" +#include +#include +#include +#include +#include +#include +#include +#include +#include "timer.h" + +#if defined(WIN32) || defined(_WIN32) +#pragma comment(lib, "libfftw3-3.lib") +#pragma comment(lib, "libfftw3f-3.lib") +#pragma comment(lib, "libfftw3l-3.lib") +#endif + +using namespace PHON_NS; + +Scph::Scph(PHON *phon): Pointers(phon) +{ + im = std::complex(0.0, 1.0); +} + +Scph::~Scph() {}; + + +void Scph::setup_scph() +{ + relax_coordinate = false; + MPI_Bcast(&relax_coordinate, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); + + setup_kmesh(); + setup_eigvecs(); + setup_transform_ifc(); + setup_pp_interaction(); + setup_transform_symmetry(); +} + + +void Scph::exec_scph() +{ + // + // SCPH calculation + // + unsigned int iT, NT; + unsigned int nk_ref = kpoint->nk; + unsigned int ns = dynamical->neval; + double Tmin = system->Tmin; + double Tmax = system->Tmax; + double dT = system->dT; + + double ***eval_anharm; + std::complex ****evec_anharm; + + NT = static_cast((Tmax - Tmin) / dT) + 1; + + MPI_Bcast(&restart_scph, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); + MPI_Bcast(&selfenergy_offdiagonal, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); + MPI_Bcast(&ialgo, 1, MPI_UNSIGNED, 0, MPI_COMM_WORLD); + + memory->allocate(delta_dymat_scph, NT, ns, ns, nk_interpolate); + memory->allocate(eval_anharm, NT, nk_ref, ns); + memory->allocate(evec_anharm, NT, nk_ref, ns, ns); + + if (restart_scph) { + + // Read anharmonic correction to the dynamical matrix from the existing file + load_scph_dymat_from_file(delta_dymat_scph); + + } else { + + // Solve the SCPH equation and obtain the correction to the dynamical matrix + exec_scph_main(delta_dymat_scph); + + if (mympi->my_rank == 0) { + store_scph_dymat_to_file(delta_dymat_scph); + write_anharmonic_correction_fc2(delta_dymat_scph, NT); + } + } + + for (iT = 0; iT < NT; ++iT) { + exec_interpolation(delta_dymat_scph[iT], eval_anharm[iT], evec_anharm[iT]); + } + if (mympi->my_rank == 0) { + if (kpoint->kpoint_mode == 0) { + write_scph_energy(eval_anharm); + } else if (kpoint->kpoint_mode == 1) { + write_scph_bands(eval_anharm); + } else if (kpoint->kpoint_mode == 2) { + write_scph_dos(eval_anharm); + write_scph_thermodynamics(eval_anharm); + if (writes->print_msd) { + write_scph_msd(eval_anharm, evec_anharm); + } + } + } + + memory->deallocate(eval_anharm); + memory->deallocate(evec_anharm); + memory->deallocate(delta_dymat_scph); +} + + +void Scph::load_scph_dymat_from_file(std::complex ****dymat_out) +{ + unsigned int ns = dynamical->neval; + unsigned int NT; + double Tmin = system->Tmin; + double Tmax = system->Tmax; + double dT = system->dT; + NT = static_cast((Tmax - Tmin) / dT) + 1; + + if (mympi->my_rank == 0) { + + int iT, ik, is, js; + unsigned int nk = nk_scph; + unsigned int nk_ref = kpoint->nk; + bool consider_offdiagonal = selfenergy_offdiagonal; + double temp; + std::ifstream ifs_dymat; + std::string file_dymat = input->job_title + ".scph_dymat"; + bool consider_offdiag_tmp; + unsigned int nk_interpolate_ref[3]; + unsigned int nk_scph_tmp[3]; + double Tmin_tmp, Tmax_tmp, dT_tmp; + double dymat_real, dymat_imag; + std::string str_dummy; + int nonanalytic_tmp; + + std::cout << " RESTART_SCPH is true." << std::endl; + std::cout << " Dynamical matrix is read from file ..."; + + ifs_dymat.open(file_dymat.c_str(), std::ios::in); + + if (!ifs_dymat) { + error->exit("load_scph_dymat_from_file", + "Cannot open scph_dymat file"); + } + + // Read computational settings from file and check the consistency. + ifs_dymat >> nk_interpolate_ref[0] >> nk_interpolate_ref[1] >> nk_interpolate_ref[2]; + ifs_dymat >> nk_scph_tmp[0] >> nk_scph_tmp[1] >> nk_scph_tmp[2]; + ifs_dymat >> Tmin_tmp >> Tmax_tmp >> dT_tmp; + ifs_dymat >> nonanalytic_tmp >> consider_offdiag_tmp; + + if (nk_interpolate_ref[0] != kmesh_interpolate[0] || + nk_interpolate_ref[1] != kmesh_interpolate[1] || + nk_interpolate_ref[2] != kmesh_interpolate[2]) { + error->exit("load_scph_dymat_from_file", + "The number of KMESH_INTERPOLATE is not consistent"); + } + if (nk_scph_tmp[0] != kmesh_scph[0] || + nk_scph_tmp[1] != kmesh_scph[1] || + nk_scph_tmp[2] != kmesh_scph[2]) { + error->exit("load_scph_dymat_from_file", + "The number of KMESH_SCPH is not consistent"); + } + if (std::abs(Tmin_tmp - Tmin) > eps12 || + std::abs(Tmax_tmp - Tmax) > eps12 || + std::abs(dT_tmp - dT) > eps12) { + error->exit("load_scph_dymat_from_file", + "The temperature information is not consistent"); + } + if (nonanalytic_tmp != dynamical->nonanalytic) { + error->exit("load_scph_dymat_from_file", + "The nonanalytic mode is not consistent"); + } + if (consider_offdiag_tmp != consider_offdiagonal) { + error->exit("load_scph_dymat_from_file", + "The off-diagonal mode is not consistent"); + } + for (iT = 0; iT < NT; ++iT) { + ifs_dymat >> str_dummy >> temp; + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + for (ik = 0; ik < nk_interpolate; ++ik) { + ifs_dymat >> dymat_real >> dymat_imag; + dymat_out[iT][is][js][ik] + = std::complex(dymat_real, dymat_imag); + } + } + } + } + + ifs_dymat.close(); + std::cout << " done." << std::endl; + } + // Broadcast to all MPI threads + mpi_bcast_complex(dymat_out, NT, nk_interpolate, ns); +} + +void Scph::store_scph_dymat_to_file(std::complex ****dymat_in) +{ + int i; + int iT, ik, is, js; + unsigned int ns = dynamical->neval; + double Tmin = system->Tmin; + double Tmax = system->Tmax; + double dT = system->dT; + double temp; + unsigned int NT; + std::ofstream ofs_dymat; + std::string file_dymat = input->job_title + ".scph_dymat"; + + NT = static_cast((Tmax - Tmin) / dT) + 1; + + ofs_dymat.open(file_dymat.c_str(), std::ios::out); + + if (!ofs_dymat) { + error->exit("store_scph_dymat_to_file", + "Cannot open scph_dymat file"); + } + for (i = 0; i < 3; ++i) { + ofs_dymat << std::setw(5) << kmesh_interpolate[i]; + } + ofs_dymat << std::endl; + for (i = 0; i < 3; ++i) { + ofs_dymat << std::setw(5) << kmesh_scph[i]; + } + ofs_dymat << std::endl; + ofs_dymat << std::setw(10) << Tmin; + ofs_dymat << std::setw(10) << Tmax; + ofs_dymat << std::setw(10) << dT << std::endl; + ofs_dymat << std::setw(5) << dynamical->nonanalytic; + ofs_dymat << std::setw(5) << selfenergy_offdiagonal << std::endl; + + for (iT = 0; iT < NT; ++iT) { + temp = Tmin + static_cast(iT) * dT; + ofs_dymat << "# " << temp << std::endl; + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + for (ik = 0; ik < nk_interpolate; ++ik) { + ofs_dymat << std::setprecision(15) + << std::setw(25) << dymat_in[iT][is][js][ik].real(); + ofs_dymat << std::setprecision(15) + << std::setw(25) << dymat_in[iT][is][js][ik].imag(); + ofs_dymat << std::endl; + } + } + } + } + ofs_dymat.close(); +} + +void Scph::exec_scph_main(std::complex ****dymat_anharm) +{ + int i, iT, ik, is, js; + unsigned int nk = nk_scph; + unsigned int ns = dynamical->neval; + unsigned int NT; + unsigned int nk_reduced_scph = kp_irred_scph.size(); + unsigned int nk_irred_interpolate = kp_irred_interpolate.size(); + double Tmin = system->Tmin; + double Tmax = system->Tmax; + double dT = system->dT; + double temp; + double ***omega2_anharm; + std::complex ***evec_anharm_tmp; + std::complex ***v3_array_all; + std::complex ***v4_array_all; + bool converged_prev; + + std::vector vec_temp; + + NT = static_cast((Tmax - Tmin) / dT) + 1; + + // Find the degeneracy at each irreducible k points. + + std::vector *degeneracy_at_k; + memory->allocate(degeneracy_at_k, nk_reduced_scph); + find_degeneracy(degeneracy_at_k, nk_reduced_scph, + kp_irred_scph, eval_harmonic); + + // Compute matrix element of 4-phonon interaction + + memory->allocate(omega2_anharm, NT, nk, ns); + memory->allocate(evec_anharm_tmp, nk, ns, ns); + memory->allocate(v4_array_all, nk_irred_interpolate * nk_scph, + ns * ns, ns * ns); + + // Calculate v4 array. + // This operation is the most expensive part of the calculation. + if (selfenergy_offdiagonal & (ialgo == 1)) { + compute_V4_array_all2(v4_array_all, evec_harmonic, selfenergy_offdiagonal); + } else { + compute_V4_array_all(v4_array_all, evec_harmonic, + selfenergy_offdiagonal, relax_coordinate); + } + + if (relax_coordinate) { + memory->allocate(v3_array_all, nk, ns, ns * ns); + compute_V3_array_all(v3_array_all, evec_harmonic, selfenergy_offdiagonal); + } + + if (mympi->my_rank == 0) { + + std::complex ***cmat_convert; + memory->allocate(cmat_convert, nk, ns, ns); + + vec_temp.clear(); + + if (lower_temp) { + for (iT = NT - 1; iT >= 0; --iT) { + vec_temp.push_back(Tmin + static_cast(iT) * dT); + } + } else { + for (iT = 0; iT < NT; ++iT) { + vec_temp.push_back(Tmin + static_cast(iT) * dT); + } + } + + converged_prev = false; + + for (i = 0; i < vec_temp.size(); ++i) { + temp = vec_temp[i]; + + iT = static_cast((temp - Tmin) / dT); + + // Initialize phonon eigenvectors with harmonic values + + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + evec_anharm_tmp[ik][is][js] = evec_harmonic[ik][is][js]; + } + } + } + if (converged_prev) { + if (lower_temp) { + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + omega2_anharm[iT][ik][is] = omega2_anharm[iT + 1][ik][is]; + } + } + } else { + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + omega2_anharm[iT][ik][is] = omega2_anharm[iT - 1][ik][is]; + } + } + } + } + + compute_anharmonic_frequency(v4_array_all, omega2_anharm[iT], + evec_anharm_tmp, temp, degeneracy_at_k, + converged_prev, cmat_convert, + selfenergy_offdiagonal); + calc_new_dymat_with_evec(dymat_anharm[iT], omega2_anharm[iT], evec_anharm_tmp); + + if (!warmstart_scph) converged_prev = false; + } + + memory->deallocate(cmat_convert); + + } + + mpi_bcast_complex(dymat_anharm, NT, nk_interpolate, ns); + + memory->deallocate(omega2_anharm); + memory->deallocate(v4_array_all); + memory->deallocate(evec_anharm_tmp); + memory->deallocate(degeneracy_at_k); +} + + +void Scph::compute_V3_array_all(std::complex ***v3_out, + std::complex ***evec_in, + const bool self_offdiag) +{ + // Calculate the matrix elements of quartic terms in reciprocal space. + // This is the most expensive part of the SCPH calculation. + + int ik_mpi; + unsigned int nk_reduced_scph = kp_irred_scph.size(); + unsigned int nk_reduced_interpolate = kp_irred_interpolate.size(); + unsigned int ns = dynamical->neval; + unsigned int ns2 = ns * ns; + unsigned int ns3 = ns * ns * ns; + unsigned int ns4 = ns * ns * ns * ns; + unsigned int ik, jk, is, js, ks, ls; + unsigned int knum, knum_minus, jk_minus; + unsigned int nsize = fcs_phonon->force_constant_with_cell[1].size(); + double phase, phase3[3]; + int loc, loc3[3]; + unsigned int **ind; + unsigned int i, j, k, ielem; + std::complex sum_tmp; + std::complex ret; + long int ii; + + double inv2pi = 1.0 / (2.0 * pi); + double dnk_represent = static_cast(nk_represent); + + double factor = std::pow(0.5, 2) / static_cast(nk_scph); + static std::complex complex_zero = std::complex(0.0, 0.0); + std::complex *v3_array_at_kpair; + std::complex ***v3_mpi; + + // nk2_prod = nk_reduced_interpolate * nk_scph; + + if (mympi->my_rank == 0) { + if (self_offdiag) { + std::cout << " SELF_OFFDIAG = 1: Calculating all components of v3_array ... "; + } else { + std::cout << " SELF_OFFDIAG = 0: Calculating diagonal components of v3_array ... "; + } + } + + memory->allocate(v3_array_at_kpair, ngroup); + memory->allocate(ind, ngroup, 3); + memory->allocate(v3_mpi, nk_scph, ns, ns2); + + for (ik = mympi->my_rank; ik < nk_scph; ik += mympi->nprocs) { + + for (is = 0; is < ngroup; ++is) v3_array_at_kpair[is] = complex_zero; + + ielem = 0; + + for (i = 0; i < ngroup; ++i) { + + sum_tmp = std::complex(0.0, 0.0); + for (j = 0; j < 3; ++j) ind[i][j] = evec_index3[ielem][j]; + + if (tune_type == 0) { + for (j = 0; j < fcs_group[i].size(); ++j) { + phase + = xk_scph[ik][0] * (vec_for_v3[ielem][0][0] - vec_for_v3[ielem][1][0]) + + xk_scph[ik][1] * (vec_for_v3[ielem][0][1] - vec_for_v3[ielem][1][1]) + + xk_scph[ik][2] * (vec_for_v3[ielem][0][2] - vec_for_v3[ielem][1][2]); + + loc = nint(phase * dnk_represent * inv2pi) % nk_represent + nk_represent - 1; + + sum_tmp += fcs_group[i][j] * invmass_for_v3[ielem] * exp_phase[loc]; + + ++ielem; + } + } else if (tune_type == 1) { + for (j = 0; j < fcs_group2[i].size(); ++j) { + + for (ii = 0; ii < 3; ++ii) { + phase3[ii] = xk_scph[ik][ii] * (vec_for_v3[ielem][0][ii] - vec_for_v3[ielem][1][ii]); + loc3[ii] = nint(phase3[ii] * dnk[ii] * inv2pi) % nk_grid[ii] + nk_grid[ii] - 1; + } + + sum_tmp += fcs_group[i][j] * invmass_for_v3[ielem] + * exp_phase3[loc3[0]][loc3[1]][loc3[2]]; + + ++ielem; + } + } + v3_array_at_kpair[i] = sum_tmp; + } + +#pragma omp parallel for private(is) + for (ii = 0; ii < ns; ++ii) { + for (is = 0; is < ns2; ++is) { + v3_mpi[ik][ii][is] = complex_zero; + v3_out[ik][ii][is] = complex_zero; + } + } + + if (self_offdiag) { + + // All matrix elements will be calculated when considering the off-diagonal + // elements of phonon selfenergy. + +#pragma omp parallel for private(is, js, ks, ret, i) + for (ii = 0; ii < ns3; ++ii) { + is = ii / ns2; + js = (ii - ns2 * is) / ns; + ks = ii % ns; + + ret = std::complex(0.0, 0.0); + + for (i = 0; i < ngroup; ++i) { + + ret += v3_array_at_kpair[i] + * evec_in[0][is][ind[i][0]] + * evec_in[ik][js][ind[i][1]] * std::conj(evec_in[ik][ks][ind[i][2]]); + } + + v3_mpi[ik][is][ns * js + ks] = factor * ret; + } + + } else { + + // Only diagonal elements will be computed when neglecting the polarization mixing. + + if (ik == 0) { +#pragma omp parallel for private(is, js, ks, ret, i) + for (ii = 0; ii < ns3; ++ii) { + is = ii / ns2; + js = (ii - ns2 * is) / ns; + ks = ii % ns; + + ret = std::complex(0.0, 0.0); + + for (i = 0; i < ngroup; ++i) { + + ret += v3_array_at_kpair[i] + * evec_in[0][is][ind[i][0]] + * evec_in[ik][js][ind[i][1]] * std::conj(evec_in[ik][ks][ind[i][2]]); + } + + v3_mpi[ik][is][ns * js + ks] = factor * ret; + } + } else { + +#pragma omp parallel for private(is, js, ret, i) + for (ii = 0; ii < ns2; ++ii) { + is = ii / ns; + js = ii % ns; + + ret = std::complex(0.0, 0.0); + + for (i = 0; i < ngroup; ++i) { + + ret += v3_array_at_kpair[i] + * evec_in[0][is][ind[i][0]] + * evec_in[ik][js][ind[i][1]] * std::conj(evec_in[ik][js][ind[i][2]]); + } + + v3_mpi[ik][is][(ns + 1) * js] = factor * ret; + } + } + } + } + + memory->deallocate(v3_array_at_kpair); + memory->deallocate(ind); +#ifdef MPI_CXX_DOUBLE_COMPLEX + MPI_Allreduce(&v3_mpi[0][0][0], &v3_out[0][0][0], nk_scph * ns3, + MPI_CXX_DOUBLE_COMPLEX, MPI_SUM, MPI_COMM_WORLD); +#else + MPI_Allreduce(&v3_mpi[0][0][0], &v3_out[0][0][0], nk_scph * ns3, + MPI_COMPLEX16, MPI_SUM, MPI_COMM_WORLD); +#endif + + memory->deallocate(v3_mpi); + + bool *is_acoustic; + memory->allocate(is_acoustic, ns); + int nacoustic; + auto threshould = eps12; + + do { + nacoustic = 0; + for (is = 0; is < ns; ++is) { + if (std::abs(eval_harmonic[0][is]) < threshould) { + is_acoustic[is] = true; + ++nacoustic; + } else { + is_acoustic[is] = false; + } + } + if (nacoustic > 3) { + error->exit("compute_V4_array_all", + "Could not assign acoustic modes at Gamma."); + } + threshould *= 2.0; + } while (nacoustic < 3); + + // Set V3 to zeros so as to avoid mixing with gamma acoustic modes + // jk = 0; + for (is = 0; is < ns; ++is) { + for (ks = 0; ks < ns; ++ks) { + for (ls = 0; ls < ns; ++ls) { + if (is_acoustic[ks] || is_acoustic[ls]) { + v3_out[0][is][ns * ks + ls] = complex_zero; + } + } + } + } + + // ik = 0; + for (jk = 0; jk < nk_scph; ++jk) { + for (is = 0; is < ns; ++is) { + if (is_acoustic[is]) { + for (ks = 0; ks < ns; ++ks) { + for (ls = 0; ls < ns; ++ls) { + v3_out[jk][is][ns * ks + ls] = complex_zero; + } + } + } + } + } + + memory->deallocate(is_acoustic); + + if (mympi->my_rank == 0) { + std::cout << " done !" << std::endl; + timer->print_elapsed(); + } +} + +void Scph::compute_V4_array_all(std::complex ***v4_out, + std::complex ***evec_in, + const bool self_offdiag, + const bool relax) +{ + // Calculate the matrix elements of quartic terms in reciprocal space. + // This is the most expensive part of the SCPH calculation. + + int nk2_prod, ik_prod; + unsigned int nk_reduced_scph = kp_irred_scph.size(); + unsigned int nk_reduced_interpolate = kp_irred_interpolate.size(); + unsigned int ns = dynamical->neval; + unsigned int ns2 = ns * ns; + unsigned int ns3 = ns * ns * ns; + unsigned int ns4 = ns * ns * ns * ns; + unsigned int ik, jk, is, js, ks, ls; + unsigned int knum, knum_minus, jk_minus; + unsigned int nsize = fcs_phonon->force_constant_with_cell[2].size(); + double phase, phase3[3]; + int loc, loc3[3]; + unsigned int **ind; + unsigned int i, j, k, ielem; + std::complex sum_tmp; + std::complex ret; + long int ii; + + double inv2pi = 1.0 / (2.0 * pi); + double dnk_represent = static_cast(nk_represent); + + double factor = std::pow(0.5, 2) / static_cast(nk_scph); + static std::complex complex_zero = std::complex(0.0, 0.0); + std::complex *v4_array_at_kpair; + std::complex ***v4_mpi; + + nk2_prod = nk_reduced_interpolate * nk_scph; + + if (mympi->my_rank == 0) { + if (self_offdiag) { + std::cout << " SELF_OFFDIAG = 1: Calculating all components of v4_array ... "; + } else { + std::cout << " SELF_OFFDIAG = 0: Calculating diagonal components of v4_array ... "; + } + } + + memory->allocate(v4_array_at_kpair, ngroup2); + memory->allocate(ind, ngroup2, 4); + memory->allocate(v4_mpi, nk2_prod, ns2, ns2); + + for (ik_prod = mympi->my_rank; ik_prod < nk2_prod; ik_prod += mympi->nprocs) { + ik = ik_prod / nk_scph; + jk = ik_prod % nk_scph; + + knum = kmap_interpolate_to_scph[kp_irred_interpolate[ik][0].knum]; + + knum_minus = knum_minus_scph[knum]; + jk_minus = knum_minus_scph[jk]; + + for (is = 0; is < ngroup2; ++is) v4_array_at_kpair[is] = complex_zero; + + ielem = 0; + + for (i = 0; i < ngroup2; ++i) { + + sum_tmp = std::complex(0.0, 0.0); + for (j = 0; j < 4; ++j) ind[i][j] = evec_index4[ielem][j]; + + if (tune_type == 0) { + for (j = 0; j < fcs_group2[i].size(); ++j) { + phase + = - xk_scph[knum][0] * vec_for_v4[ielem][0][0] + - xk_scph[knum][1] * vec_for_v4[ielem][0][1] + - xk_scph[knum][2] * vec_for_v4[ielem][0][2] + + xk_scph[jk][0] * (vec_for_v4[ielem][1][0] - vec_for_v4[ielem][2][0]) + + xk_scph[jk][1] * (vec_for_v4[ielem][1][1] - vec_for_v4[ielem][2][1]) + + xk_scph[jk][2] * (vec_for_v4[ielem][1][2] - vec_for_v4[ielem][2][2]); + + loc = nint(phase * dnk_represent * inv2pi) % nk_represent + nk_represent - 1; + + sum_tmp += fcs_group2[i][j] * invmass_for_v4[ielem] * exp_phase[loc]; + + ++ielem; + } + } else if (tune_type == 1) { + for (j = 0; j < fcs_group2[i].size(); ++j) { + + for (ii = 0; ii < 3; ++ii) { + phase3[ii] = - xk_scph[knum][ii] * vec_for_v4[ielem][0][ii] + + xk_scph[jk][ii] * (vec_for_v4[ielem][1][ii] - vec_for_v4[ielem][2][ii]); + loc3[ii] = nint(phase3[ii] * dnk[ii] * inv2pi) % nk_grid[ii] + nk_grid[ii] - 1; + } + + sum_tmp += fcs_group2[i][j] * invmass_for_v4[ielem] + * exp_phase3[loc3[0]][loc3[1]][loc3[2]]; + + ++ielem; + } + } + v4_array_at_kpair[i] = sum_tmp; + } + +#pragma omp parallel for private(is) + for (ii = 0; ii < ns2; ++ii) { + for (is = 0; is < ns2; ++is) { + v4_mpi[ik_prod][ii][is] = complex_zero; + v4_out[ik_prod][ii][is] = complex_zero; + } + } + + if (self_offdiag) { + + // All matrix elements will be calculated when considering the off-diagonal + // elements of phonon selfenergy. + +#pragma omp parallel for private(is, js, ks, ls, ret, i) + for (ii = 0; ii < ns4; ++ii) { + is = ii / ns3; + js = (ii - ns3 * is) / ns2; + ks = (ii - ns3 * is - ns2 * js) / ns; + ls = ii % ns; + + if (is < js) continue; + + ret = std::complex(0.0, 0.0); + + for (i = 0; i < ngroup2; ++i) { + + ret += v4_array_at_kpair[i] + * evec_in[knum][is][ind[i][0]] * std::conj(evec_in[knum][js][ind[i][1]]) + * evec_in[jk][ks][ind[i][2]] * std::conj(evec_in[jk][ls][ind[i][3]]); + } + + v4_mpi[ik_prod][ns * is + js][ns * ks + ls] = factor * ret; + } + + } else { + + // Only diagonal elements will be computed when neglecting the polarization mixing. + + if (relax && (knum == 0 || jk == 0)) { + +#pragma omp parallel for private(is, js, ks, ls, ret, i) + for (ii = 0; ii < ns4; ++ii) { + is = ii / ns3; + js = (ii - ns3 * is) / ns2; + ks = (ii - ns3 * is - ns2 * js) / ns; + ls = ii % ns; + + if (is < js) continue; + + ret = std::complex(0.0, 0.0); + + for (i = 0; i < ngroup2; ++i) { + + ret += v4_array_at_kpair[i] + * evec_in[knum][is][ind[i][0]] * std::conj(evec_in[knum][js][ind[i][1]]) + * evec_in[jk][ks][ind[i][2]] * std::conj(evec_in[jk][ls][ind[i][3]]); + } + + v4_mpi[ik_prod][ns * is + js][ns * ks + ls] = factor * ret; + } + + } else { + +#pragma omp parallel for private(is, js, ret, i) + for (ii = 0; ii < ns2; ++ii) { + is = ii / ns; + js = ii % ns; + + ret = std::complex(0.0, 0.0); + + for (i = 0; i < ngroup2; ++i) { + + ret += v4_array_at_kpair[i] + * evec_in[knum][is][ind[i][0]] * std::conj(evec_in[knum][is][ind[i][1]]) + * evec_in[jk][js][ind[i][2]] * std::conj(evec_in[jk][js][ind[i][3]]); + } + + v4_mpi[ik_prod][(ns + 1) * is][(ns + 1) * js] = factor * ret; + } + } + } + } + + memory->deallocate(v4_array_at_kpair); + memory->deallocate(ind); +#ifdef MPI_CXX_DOUBLE_COMPLEX + MPI_Allreduce(&v4_mpi[0][0][0], &v4_out[0][0][0], nk2_prod*ns4, + MPI_CXX_DOUBLE_COMPLEX, MPI_SUM, MPI_COMM_WORLD); +#else + MPI_Allreduce(&v4_mpi[0][0][0], &v4_out[0][0][0], nk2_prod * ns4, + MPI_COMPLEX16, MPI_SUM, MPI_COMM_WORLD); +#endif + + memory->deallocate(v4_mpi); + + bool *is_acoustic; + memory->allocate(is_acoustic, ns); + int nacoustic; + auto threshould = eps12; + + do { + nacoustic = 0; + for (is = 0; is < ns; ++is) { + if (std::abs(eval_harmonic[0][is]) < threshould) { + is_acoustic[is] = true; + ++nacoustic; + } else { + is_acoustic[is] = false; + } + } + if (nacoustic > 3) { + error->exit("compute_V4_array_all", + "Could not assign acoustic modes at Gamma."); + } + threshould *= 2.0; + } while (nacoustic < 3); + + // Set V4 to zeros so as to avoid mixing with gamma acoustic modes + // jk = 0; + for (ik = 0; ik < nk_reduced_interpolate; ++ik) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + for (ks = 0; ks < ns; ++ks) { + for (ls = 0; ls < ns; ++ls) { + if (is_acoustic[ks] || is_acoustic[ls]) { + v4_out[nk_scph * ik][ns * is + js][ns * ks + ls] = complex_zero; + } + } + } + } + } + } + // ik = 0; + for (jk = 0; jk < nk_scph; ++jk) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + if (is_acoustic[is] || is_acoustic[js]) { + for (ks = 0; ks < ns; ++ks) { + for (ls = 0; ls < ns; ++ls) { + v4_out[jk][ns * is + js][ns * ks + ls] = complex_zero; + } + } + } + } + } + } + + memory->deallocate(is_acoustic); + + if (mympi->my_rank == 0) { + std::cout << " done !" << std::endl; + timer->print_elapsed(); + } +} + +void Scph::compute_V4_array_all2(std::complex ***v4_out, + std::complex ***evec_in, + const bool self_offdiag) +{ + // Calculate the matrix elements of quartic terms in reciprocal space. + // This is the most expensive part of the SCPH calculation. + + int nk2_prod, ik_prod; + unsigned int nk_reduced_scph = kp_irred_scph.size(); + unsigned int nk_reduced_interpolate = kp_irred_interpolate.size(); + unsigned int ns = dynamical->neval; + unsigned int ns2 = ns * ns; + unsigned int ns3 = ns * ns * ns; + unsigned int ns4 = ns * ns * ns * ns; + int is, js; + unsigned int ik, jk, ks, ls; + unsigned int knum, knum_minus, jk_minus; + unsigned int nsize = fcs_phonon->force_constant_with_cell[2].size(); + double phase, phase3[3]; + int loc, loc3[3]; + unsigned int **ind; + unsigned int i, j, k, ielem; + std::complex sum_tmp; + std::complex ret; + long int ii; + long int icount; + long int nset_tot, nset_each, nres; + long int nstart, nend; + long int *nset_mpi; + + int ik_old, ik_now, jk_old, jk_now; + int is_now, js_now, is_prod; + + double inv2pi = 1.0 / (2.0 * pi); + double dnk_represent = static_cast(nk_represent); + + double factor = std::pow(0.5, 2) / static_cast(nk_scph); + static std::complex complex_zero = std::complex(0.0, 0.0); + std::complex *v4_array_at_kpair; + std::complex ***v4_mpi; + + std::vector ik_vec, jk_vec, is_vec, js_vec; + + nk2_prod = nk_reduced_interpolate * nk_scph; + + if (mympi->my_rank == 0) { + if (self_offdiag) { + std::cout << " IALGO = 1 : Use different algorithm efficient when ns >> nk" << std::endl; + std::cout << " SELF_OFFDIAG = 1: Calculating all components of v4_array ... "; + } else { + error->exit("compute_V4_array_all2", + "This function can be used only when SELF_OFFDIAG = 1"); + } + } + + memory->allocate(nset_mpi, mympi->nprocs); + + nset_tot = nk2_prod * ((ns2 - ns) / 2 + ns); + nset_each = nset_tot / mympi->nprocs; + nres = nset_tot - nset_each * mympi->nprocs; + for (i = 0; i < mympi->nprocs; ++i) { + nset_mpi[i] = nset_each; + if (nres > i) { + nset_mpi[i] += 1; + } + } + + MPI_Bcast(&nset_mpi[0], mympi->nprocs, MPI_LONG, 0, MPI_COMM_WORLD); + nstart = 0; + for (i = 0; i < mympi->my_rank; ++i) { + nstart += nset_mpi[i]; + } + nend = nstart + nset_mpi[mympi->my_rank]; + nset_each = nset_mpi[mympi->my_rank]; + memory->deallocate(nset_mpi); + + ik_vec.clear(); + jk_vec.clear(); + is_vec.clear(); + js_vec.clear(); + + icount = 0; + for (ik_prod = 0; ik_prod < nk2_prod; ++ik_prod) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + if (is < js) continue; + + if (icount >= nstart && icount < nend) { + ik_vec.push_back(ik_prod / nk_scph); + jk_vec.push_back(ik_prod % nk_scph); + is_vec.push_back(is); + js_vec.push_back(js); + } + ++icount; + } + } + } + + memory->allocate(v4_array_at_kpair, ngroup2); + memory->allocate(ind, ngroup2, 4); + memory->allocate(v4_mpi, nk2_prod, ns2, ns2); + + for (ik_prod = 0; ik_prod < nk2_prod; ++ik_prod) { +#pragma omp parallel for private (js) + for (is = 0; is < ns2; ++is) { + for (js = 0; js < ns2; ++js) { + v4_mpi[ik_prod][is][js] = complex_zero; + v4_out[ik_prod][is][js] = complex_zero; + } + } + } + + ik_old = -1; + jk_old = -1; + + if (mympi->my_rank == 0) { + std::cout << " Total number of sets to compute : " << nset_each << std::endl; + } + + for (ii = 0; ii < nset_each; ++ii) { + + ik_now = ik_vec[ii]; + jk_now = jk_vec[ii]; + is_now = is_vec[ii]; + js_now = js_vec[ii]; + + if (!((ik_now == ik_old) && (jk_now == jk_old))) { + + // Update v4_array_at_kpair and ind + + knum = kmap_interpolate_to_scph[kp_irred_interpolate[ik_now][0].knum]; + + knum_minus = knum_minus_scph[knum]; + jk_minus = knum_minus_scph[jk_now]; + + for (is = 0; is < ngroup2; ++is) v4_array_at_kpair[is] = complex_zero; + + ielem = 0; + + for (i = 0; i < ngroup2; ++i) { + + sum_tmp = std::complex(0.0, 0.0); + for (j = 0; j < 4; ++j) ind[i][j] = evec_index4[ielem][j]; + + if (tune_type == 0) { + for (j = 0; j < fcs_group2[i].size(); ++j) { + phase + = - xk_scph[knum][0] * vec_for_v4[ielem][0][0] + - xk_scph[knum][1] * vec_for_v4[ielem][0][1] + - xk_scph[knum][2] * vec_for_v4[ielem][0][2] + + xk_scph[jk_now][0] * (vec_for_v4[ielem][1][0] - vec_for_v4[ielem][2][0]) + + xk_scph[jk_now][1] * (vec_for_v4[ielem][1][1] - vec_for_v4[ielem][2][1]) + + xk_scph[jk_now][2] * (vec_for_v4[ielem][1][2] - vec_for_v4[ielem][2][2]); + + loc = nint(phase * dnk_represent * inv2pi) % nk_represent + nk_represent - 1; + + sum_tmp += fcs_group2[i][j] * invmass_for_v4[ielem] * exp_phase[loc]; + + ++ielem; + } + } else if (tune_type == 1) { + for (j = 0; j < fcs_group2[i].size(); ++j) { + + for (k = 0; k < 3; ++k) { + phase3[k] = - xk_scph[knum][k] * vec_for_v4[ielem][0][k] + + xk_scph[jk_now][k] * (vec_for_v4[ielem][1][k] - vec_for_v4[ielem][2][k]); + loc3[k] = nint(phase3[k] * dnk[k] * inv2pi) % nk_grid[k] + nk_grid[k] - 1; + } + + sum_tmp += fcs_group2[i][j] * invmass_for_v4[ielem] + * exp_phase3[loc3[0]][loc3[1]][loc3[2]]; + + ++ielem; + } + } + v4_array_at_kpair[i] = sum_tmp; + } + ik_old = ik_now; + jk_old = jk_now; + } + + ik_prod = ik_now * nk_scph + jk_now; + is_prod = ns * is_now + js_now; + +#pragma omp parallel for private (ks, ls, ret, i) + for (js = 0; js < ns2; ++js) { + + ks = js / ns; + ls = js % ns; + + ret = std::complex(0.0, 0.0); + + for (i = 0; i < ngroup2; ++i) { + + ret += v4_array_at_kpair[i] + * evec_in[knum][is_now][ind[i][0]] * std::conj(evec_in[knum][js_now][ind[i][1]]) + * evec_in[jk_now][ks][ind[i][2]] * std::conj(evec_in[jk_now][ls][ind[i][3]]); + } + + v4_mpi[ik_prod][is_prod][js] = factor * ret; + } + + if (mympi->my_rank == 0) { + std::cout << " SET " << ii + 1 << " done. " << std::endl; + } + + } // loop over nk2_prod*ns2 + + memory->deallocate(v4_array_at_kpair); + memory->deallocate(ind); +#ifdef MPI_CXX_DOUBLE_COMPLEX + MPI_Allreduce(&v4_mpi[0][0][0], &v4_out[0][0][0], nk2_prod*ns4, + MPI_CXX_DOUBLE_COMPLEX, MPI_SUM, MPI_COMM_WORLD); +#else + MPI_Allreduce(&v4_mpi[0][0][0], &v4_out[0][0][0], nk2_prod * ns4, + MPI_COMPLEX16, MPI_SUM, MPI_COMM_WORLD); +#endif + + memory->deallocate(v4_mpi); + + bool *is_acoustic; + memory->allocate(is_acoustic, ns); + int nacoustic; + auto threshould = eps12; + + do { + nacoustic = 0; + for (is = 0; is < ns; ++is) { + if (std::abs(eval_harmonic[0][is]) < threshould) { + is_acoustic[is] = true; + ++nacoustic; + } else { + is_acoustic[is] = false; + } + } + if (nacoustic > 3) { + error->exit("compute_V4_array_all2", + "Could not assign acoustic modes at Gamma."); + } + threshould *= 2.0; + } while (nacoustic < 3); + + // Set V4 to zeros so as to avoid mixing with gamma acoustic modes + // jk = 0; + for (ik = 0; ik < nk_reduced_interpolate; ++ik) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + for (ks = 0; ks < ns; ++ks) { + for (ls = 0; ls < ns; ++ls) { + if (is_acoustic[ks] || is_acoustic[ls]) { + v4_out[nk_scph * ik][ns * is + js][ns * ks + ls] = complex_zero; + } + } + } + } + } + } + // ik = 0; + for (jk = 0; jk < nk_scph; ++jk) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + if (is_acoustic[is] || is_acoustic[js]) { + for (ks = 0; ks < ns; ++ks) { + for (ls = 0; ls < ns; ++ls) { + v4_out[jk][ns * is + js][ns * ks + ls] = complex_zero; + } + } + } + } + } + } + + memory->deallocate(is_acoustic); + + if (mympi->my_rank == 0) { + std::cout << " done !" << std::endl; + timer->print_elapsed(); + } +} + +void Scph::setup_kmesh() +{ + unsigned int ik; + unsigned int i; + unsigned int ns = dynamical->neval; + int ik_minus, loc; + double xtmp[3]; + double norm; + + // Set up k points for SCPH equation + MPI_Bcast(&kmesh_scph[0], 3, MPI_UNSIGNED, 0, MPI_COMM_WORLD); + MPI_Bcast(&kmesh_interpolate[0], 3, MPI_UNSIGNED, 0, MPI_COMM_WORLD); + + nk_scph = kmesh_scph[0] * kmesh_scph[1] * kmesh_scph[2]; + memory->allocate(xk_scph, nk_scph, 3); + memory->allocate(kvec_na_scph, nk_scph, 3); + + kpoint->gen_kmesh(true, kmesh_scph, xk_scph, kp_irred_scph); + + for (ik = 0; ik < nk_scph; ++ik) { + for (i = 0; i < 3; ++i) { + kvec_na_scph[ik][i] = 0.0; + } + } + + for (ik = 0; ik < nk_scph; ++ik) { + + for (i = 0; i < 3; ++i) xtmp[i] = xk_scph[ik][i]; + rotvec(xtmp, xtmp, system->rlavec_p, 'T'); + norm = xtmp[0] * xtmp[0] + xtmp[1] * xtmp[1] + xtmp[2] * xtmp[2]; + + if (norm > eps) { + for (i = 0; i < 3; ++i) kvec_na_scph[ik][i] = xk_scph[ik][i] / std::sqrt(norm); + } + } + + memory->allocate(knum_minus_scph, nk_scph); + + for (ik = 0; ik < nk_scph; ++ik) { + for (i = 0; i < 3; ++i) xtmp[i] = -xk_scph[ik][i]; + + ik_minus = kpoint->get_knum(xtmp, kmesh_scph); + + if (ik_minus == -1) error->exit("setup_kmesh", "Could not find the k point."); + if (ik_minus < ik) continue; + + knum_minus_scph[ik] = ik_minus; + knum_minus_scph[ik_minus] = ik; + } + + // Set up k points for Fourier interpolation + + nk_interpolate = kmesh_interpolate[0] * kmesh_interpolate[1] * kmesh_interpolate[2]; + memory->allocate(xk_interpolate, nk_interpolate, 3); + kpoint->gen_kmesh(true, kmesh_interpolate, + xk_interpolate, kp_irred_interpolate); + + if (mympi->my_rank == 0) { + std::cout << " Setting up the SCPH calculations ..." << std::endl << std::endl; + std::cout << " Gamma-centered uniform grid with the following mesh density:" << std::endl; + std::cout << " nk1:" << std::setw(5) << kmesh_scph[0] << std::endl; + std::cout << " nk2:" << std::setw(5) << kmesh_scph[1] << std::endl; + std::cout << " nk3:" << std::setw(5) << kmesh_scph[2] << std::endl; + std::cout << std::endl; + std::cout << " Number of k points : " << nk_scph << std::endl; + std::cout << " Number of irreducible k points : " << kp_irred_scph.size() << std::endl; + std::cout << std::endl; + std::cout << " Fourier interpolation from reciprocal to real space" << std::endl; + std::cout << " will be performed with the following mesh density:" << std::endl; + std::cout << " nk1:" << std::setw(5) << kmesh_interpolate[0] << std::endl; + std::cout << " nk2:" << std::setw(5) << kmesh_interpolate[1] << std::endl; + std::cout << " nk3:" << std::setw(5) << kmesh_interpolate[2] << std::endl; + std::cout << std::endl; + std::cout << " Number of k points : " << nk_interpolate << std::endl; + std::cout << " Number of irreducible k points : " + << kp_irred_interpolate.size() << std::endl; + } + + memory->allocate(kmap_interpolate_to_scph, nk_interpolate); + + for (ik = 0; ik < nk_interpolate; ++ik) { + for (i = 0; i < 3; ++i) xtmp[i] = xk_interpolate[ik][i]; + + loc = kpoint->get_knum(xtmp, kmesh_scph); + + if (loc == -1) + error->exit("setup_kmesh", + "KMESH_INTERPOLATE should be a integral multiple of KMESH_SCPH"); + kmap_interpolate_to_scph[ik] = loc; + } +} + + +void Scph::setup_transform_symmetry() +{ + unsigned int i; + unsigned int ik; + unsigned int is, js; + unsigned int iat, jat, icrd, jcrd; + unsigned int knum; + unsigned int isym; + unsigned int natmin = system->natmin; + unsigned int ns = dynamical->neval; + double phase; + double x1[3], x2[3], k[3], k_minus[3], Sk[3], xtmp[3]; + double S_cart[3][3], S_frac[3][3], S_frac_inv[3][3]; + double S_recip[3][3]; + std::complex im(0.0, 1.0); + int knum_sym, knum_minus; + + std::complex **gamma_tmp; + std::complex **dymat, **dymat_sym; + Eigen::MatrixXcd Dymat(ns, ns), Gamma(ns, ns), Dymat2(ns, ns); + Eigen::MatrixXcd Mat(ns, ns); + bool *flag; + + memory->allocate(gamma_tmp, ns, ns); + memory->allocate(dymat, ns, ns); + memory->allocate(dymat_sym, ns, ns); + memory->allocate(mat_transform_sym, kp_irred_interpolate.size(), + symmetry->nsym, ns, ns); + memory->allocate(small_group_at_k, kp_irred_interpolate.size()); + memory->allocate(symop_minus_at_k, kp_irred_interpolate.size()); + memory->allocate(kpoint_map_symmetry, nk_interpolate); + memory->allocate(flag, nk_interpolate); + + for (ik = 0; ik < nk_interpolate; ++ik) { + flag[ik] = false; + } + + for (ik = 0; ik < kp_irred_interpolate.size(); ++ik) { + knum = kp_irred_interpolate[ik][0].knum; + + for (icrd = 0; icrd < 3; ++icrd) { + k[icrd] = xk_interpolate[knum][icrd]; + k_minus[icrd] = -k[icrd]; + } + knum_minus = kpoint->get_knum(k_minus, kmesh_interpolate); + + dynamical->calc_analytic_k(k, fcs_phonon->fc2_ext, dymat); + + isym = 0; + + small_group_at_k[ik].clear(); + symop_minus_at_k[ik].clear(); + + for (auto it = symmetry->SymmListWithMap.cbegin(); + it != symmetry->SymmListWithMap.cend(); ++it) { + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + S_cart[icrd][jcrd] = (*it).rot[3 * icrd + jcrd]; + S_frac[icrd][jcrd] = (*it).rot_real[3 * icrd + jcrd]; + S_recip[icrd][jcrd] = (*it).rot_reciprocal[3 * icrd + jcrd]; + } + } + + invmat3(S_frac_inv, S_frac); + + rotvec(Sk, k, S_recip); + for (i = 0; i < 3; ++i) Sk[i] = Sk[i] - nint(Sk[i]); + + knum_sym = kpoint->get_knum(Sk, kmesh_interpolate); + if (knum_sym == -1) + error->exit("modify_eigenvectors_sym", + "kpoint not found"); + if (knum_sym == knum) { + small_group_at_k[ik].push_back(isym); + } + if (knum_sym == knum_minus) { + symop_minus_at_k[ik].push_back(isym); + } + + if (!flag[knum_sym]) { + kpoint_map_symmetry[knum_sym].symmetry_op = isym; + kpoint_map_symmetry[knum_sym].knum_irred_orig = ik; + kpoint_map_symmetry[knum_sym].knum_orig = knum; + flag[knum_sym] = true; + } + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + gamma_tmp[is][js] = std::complex(0.0, 0.0); + } + } + + for (jat = 0; jat < natmin; ++jat) { + iat = (*it).mapping[jat]; + + // Fractional coordinates of x1 and x2 + for (icrd = 0; icrd < 3; ++icrd) { + x1[icrd] = system->xr_p[system->map_p2s[iat][0]][icrd]; + x2[icrd] = system->xr_p[system->map_p2s[jat][0]][icrd]; + } + + rotvec(xtmp, x1, S_frac_inv); + for (icrd = 0; icrd < 3; ++icrd) { + xtmp[icrd] = xtmp[icrd] - x2[icrd]; + } + + phase = 2.0 * pi * (k[0] * xtmp[0] + k[1] * xtmp[1] + k[2] * xtmp[2]); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + gamma_tmp[3 * iat + icrd][3 * jat + jcrd] + = S_cart[icrd][jcrd] * std::exp(im * phase); + } + } + } + +#ifdef _DEBUG + Eigen::MatrixXcd Dymat3(ns,ns); + dynamical->calc_analytic_k(Sk, fcs_phonon->fc2_ext, dymat_sym); + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + Dymat(is,js) = dymat[is][js]; + Gamma(is,js) = gamma_tmp[is][js]; + } + } + Dymat2 = Gamma * Dymat * (Gamma.transpose()).conjugate(); + + double diff = 0.0; + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + diff += std::norm(Dymat2(is,js) - dymat_sym[is][js]); + } + } + std::cout << "DIFF = " << std::sqrt(diff) << std::endl; + if (std::sqrt(diff) > eps12) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + Dymat3(is,js) = dymat_sym[is][js]; + } + } + std::cout << "isym = " << std::setw(4) << isym + 1 << std::endl; + std::cout << " k = "; + for (icrd = 0; icrd < 3; ++icrd) { + std::cout << std::setw(15) << k[icrd]; + } + std::cout << std::endl; + std::cout << "Sk = "; + for (icrd = 0; icrd < 3; ++icrd) { + std::cout << std::setw(15) << Sk[icrd]; + } + std::cout << std::endl; + + std::cout << " D(k):" << std::endl; + std::cout << Dymat << std::endl; + std::cout << " D(Sk) transform : " << std::endl; + std::cout << Dymat2 << std::endl; + std::cout << " D(Sk) exact : " << std::endl; + std::cout << Dymat3 << std::endl; + std::cout << std::endl; + } +#endif + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + mat_transform_sym[ik][isym][is][js] = gamma_tmp[is][js]; + } + } + + ++isym; + } + } + + memory->deallocate(dymat); + memory->deallocate(dymat_sym); + memory->deallocate(gamma_tmp); +} + +void Scph::symmetrize_dynamical_matrix(const unsigned int ik, + Eigen::MatrixXcd &dymat) +{ + using namespace Eigen; + unsigned int i, isym; + unsigned int is, js; + unsigned int ns = dynamical->neval; + MatrixXcd dymat_sym = MatrixXcd::Zero(ns, ns); + MatrixXcd dymat_tmp(ns, ns), gamma(ns, ns); + + unsigned int nsym_small = small_group_at_k[ik].size(); + unsigned int nsym_minus = symop_minus_at_k[ik].size(); + + for (i = 0; i < nsym_minus; ++i) { + isym = symop_minus_at_k[ik][i]; + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + gamma(is, js) = mat_transform_sym[ik][isym][is][js]; + } + } + + dymat_tmp = gamma * dymat * (gamma.transpose()).conjugate(); + dymat_sym += dymat_tmp.conjugate(); + } + + for (i = 0; i < nsym_small; ++i) { + isym = small_group_at_k[ik][i]; + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + gamma(is, js) = mat_transform_sym[ik][isym][is][js]; + } + } + + dymat_tmp = gamma * dymat * (gamma.transpose()).conjugate(); + dymat_sym += dymat_tmp; + } + + + dymat = dymat_sym / static_cast(nsym_small + nsym_minus); +} + +void Scph::replicate_dymat_for_all_kpoints(std::complex ***dymat_inout) +{ + using namespace Eigen; + unsigned int i, isym; + unsigned int is, js; + unsigned int ik_irred, ik_orig; + unsigned int ns = dynamical->neval; + MatrixXcd dymat_tmp(ns, ns), gamma(ns, ns), dymat(ns, ns); + + std::complex ***dymat_all; + + memory->allocate(dymat_all, ns, ns, nk_interpolate); + + for (i = 0; i < nk_interpolate; ++i) { + + ik_irred = kpoint_map_symmetry[i].knum_irred_orig; + ik_orig = kpoint_map_symmetry[i].knum_orig; + isym = kpoint_map_symmetry[i].symmetry_op; + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + gamma(is, js) = mat_transform_sym[ik_irred][isym][is][js]; + dymat(is, js) = dymat_inout[is][js][ik_orig]; + } + } + dymat_tmp = gamma * dymat * (gamma.transpose()).conjugate(); + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + dymat_all[is][js][i] = dymat_tmp(is, js); + } + } + } + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + for (i = 0; i < nk_interpolate; ++i) { + dymat_inout[is][js][i] = dymat_all[is][js][i]; + } + } + } + memory->deallocate(dymat_all); +} + +void Scph::setup_eigvecs() +{ + int ik; + unsigned int is; + unsigned int nk = kpoint->nk; + unsigned int ns = dynamical->neval; + + if (mympi->my_rank == 0) { + std::cout << std::endl + << " Diagonalizing dynamical matrices for all k points ... "; + } + + memory->allocate(eval_harmonic, nk_scph, ns); + memory->allocate(evec_harmonic, nk_scph, ns, ns); + memory->allocate(omega2_harmonic, nk_scph, ns); + + // Calculate phonon eigenvalues and eigenvectors for all k-points for scph + +#pragma omp parallel for private (is) + for (ik = 0; ik < nk_scph; ++ik) { + + dynamical->eval_k(xk_scph[ik], kvec_na_scph[ik], + fcs_phonon->fc2_ext, eval_harmonic[ik], + evec_harmonic[ik], true); + + // Phonon energy is the square-root of the eigenvalue + for (is = 0; is < ns; ++is) { + omega2_harmonic[ik][is] = eval_harmonic[ik][is]; + eval_harmonic[ik][is] = dynamical->freq(eval_harmonic[ik][is]); + } + } + + if (mympi->my_rank == 0) { + std::cout << "done !" << std::endl; + } +} + +void Scph::setup_pp_interaction() +{ + unsigned int nk = nk_scph; + unsigned int ns = dynamical->neval; + unsigned int nks = ns * nk; + + unsigned int i, j; + double *invsqrt_mass_p; + + if (mympi->my_rank == 0) { + if (relax_coordinate) { + std::cout << " Preparing for calculating V3 & V4 ..."; + } else { + std::cout << " Preparing for calculating V4 ..."; + } + } + + if (relaxation->quartic_mode != 1) { + error->exit("setup_pp_interaction", + "quartic_mode should be 1 for SCPH"); + } + + memory->allocate(invsqrt_mass_p, system->natmin); + + for (i = 0; i < system->natmin; ++i) { + invsqrt_mass_p[i] = std::sqrt(1.0 / system->mass[system->map_p2s[i][0]]); + } + + // Setup for V3 if relax_coordinate = True. + if (relax_coordinate) { + + std::sort(fcs_phonon->force_constant_with_cell[1].begin(), + fcs_phonon->force_constant_with_cell[1].end()); + + relaxation->prepare_group_of_force_constants(fcs_phonon->force_constant_with_cell[1], 3, + ngroup, fcs_group); + + memory->allocate(vec_for_v3, fcs_phonon->force_constant_with_cell[1].size(), 2, 3); + memory->allocate(invmass_for_v3, fcs_phonon->force_constant_with_cell[1].size()); + memory->allocate(evec_index3, fcs_phonon->force_constant_with_cell[1].size(), 3); + + + j = 0; + for (auto it = fcs_phonon->force_constant_with_cell[1].cbegin(); + it != fcs_phonon->force_constant_with_cell[1].cend(); ++it) { + invmass_for_v3[j] + = invsqrt_mass_p[(*it).pairs[0].index / 3] + * invsqrt_mass_p[(*it).pairs[1].index / 3] + * invsqrt_mass_p[(*it).pairs[2].index / 3]; + + ++j; + } + relaxation->prepare_relative_vector(fcs_phonon->force_constant_with_cell[1], + 3, vec_for_v3); + + for (i = 0; i < fcs_phonon->force_constant_with_cell[1].size(); ++i) { + for (j = 0; j < 3; ++j) { + evec_index3[i][j] + = fcs_phonon->force_constant_with_cell[1][i].pairs[j].index; + } + } + + } + + std::sort(fcs_phonon->force_constant_with_cell[2].begin(), + fcs_phonon->force_constant_with_cell[2].end()); + + relaxation->prepare_group_of_force_constants(fcs_phonon->force_constant_with_cell[2], 4, + ngroup2, fcs_group2); + + memory->allocate(vec_for_v4, fcs_phonon->force_constant_with_cell[2].size(), 3, 3); + memory->allocate(invmass_for_v4, fcs_phonon->force_constant_with_cell[2].size()); + memory->allocate(evec_index4, fcs_phonon->force_constant_with_cell[2].size(), 4); + + + j = 0; + for (auto it = fcs_phonon->force_constant_with_cell[2].cbegin(); + it != fcs_phonon->force_constant_with_cell[2].cend(); ++it) { + invmass_for_v4[j] + = invsqrt_mass_p[(*it).pairs[0].index / 3] + * invsqrt_mass_p[(*it).pairs[1].index / 3] + * invsqrt_mass_p[(*it).pairs[2].index / 3] + * invsqrt_mass_p[(*it).pairs[3].index / 3]; + + ++j; + } + relaxation->prepare_relative_vector(fcs_phonon->force_constant_with_cell[2], + 4, vec_for_v4); + + for (i = 0; i < fcs_phonon->force_constant_with_cell[2].size(); ++i) { + for (j = 0; j < 4; ++j) { + evec_index4[i][j] + = fcs_phonon->force_constant_with_cell[2][i].pairs[j].index; + } + } + + + memory->deallocate(invsqrt_mass_p); + + nk_grid[0] = kmesh_scph[0]; + nk_grid[1] = kmesh_scph[1]; + nk_grid[2] = kmesh_scph[2]; + + for (i = 0; i < 3; ++i) dnk[i] = static_cast(nk_grid[i]); + + if (nk_grid[0] == nk_grid[1] && nk_grid[1] == nk_grid[2]) { + nk_represent = nk_grid[0]; + tune_type = 0; + + } else if (nk_grid[0] == nk_grid[1] && nk_grid[2] == 1) { + nk_represent = nk_grid[0]; + tune_type = 0; + + } else if (nk_grid[1] == nk_grid[2] && nk_grid[0] == 1) { + nk_represent = nk_grid[1]; + tune_type = 0; + + } else if (nk_grid[2] == nk_grid[0] && nk_grid[1] == 1) { + nk_represent = nk_grid[2]; + tune_type = 0; + + } else if (nk_grid[0] == 1 && nk_grid[1] == 1) { + nk_represent = nk_grid[2]; + tune_type = 0; + + } else if (nk_grid[1] == 1 && nk_grid[2] == 1) { + nk_represent = nk_grid[0]; + tune_type = 0; + + } else if (nk_grid[2] == 1 && nk_grid[0] == 1) { + nk_represent = nk_grid[1]; + tune_type = 0; + + } else { + tune_type = 1; + } + + int ii, jj, kk; + + if (tune_type == 0) { + + double phase; + + memory->allocate(exp_phase, 2 * nk_represent - 1); + for (ii = 0; ii < 2 * nk_represent - 1; ++ii) { + phase = 2.0 * pi * static_cast(ii - nk_represent + 1) + / static_cast(nk_represent); + exp_phase[ii] = std::exp(im * phase); + } + + } else if (tune_type == 1) { + double phase[3]; + + tune_type = 1; + memory->allocate(exp_phase3, 2 * nk_grid[0] - 1, 2 * nk_grid[1] - 1, 2 * nk_grid[2] - 1); + + for (ii = 0; ii < 2 * nk_grid[0] - 1; ++ii) { + phase[0] = 2.0 * pi * static_cast(ii - nk_grid[0] + 1) / dnk[0]; + for (jj = 0; jj < 2 * nk_grid[1] - 1; ++jj) { + phase[1] = 2.0 * pi * static_cast(jj - nk_grid[1] + 1) / dnk[1]; + for (kk = 0; kk < 2 * nk_grid[2] - 1; ++kk) { + phase[2] = 2.0 * pi * static_cast(kk - nk_grid[2] + 1) / dnk[2]; + exp_phase3[ii][jj][kk] = std::exp(im * (phase[0] + phase[1] + phase[2])); + } + } + } + } + + if (mympi->my_rank == 0) { + std::cout << " done!" << std::endl; + } +} + +void Scph::setup_transform_ifc() +{ + int i, j; + int ix, iy, iz; + int nkx, nky, nkz; + unsigned int nk = nk_interpolate; + unsigned int nat = system->natmin; + unsigned int ns = dynamical->neval; + unsigned int iat, jat; + unsigned int icell; + unsigned int nat_ext = nat * nk; + unsigned int ncell, ncell_s; + + int **shift_cell, **shift_cell_super; + double **xf_p; + double ****x_all; + + nkx = kmesh_interpolate[0]; + nky = kmesh_interpolate[1]; + nkz = kmesh_interpolate[2]; + + ncell = nk; + ncell_s = 27; + + memory->allocate(shift_cell, ncell, 3); + memory->allocate(shift_cell_super, ncell_s, 3); + memory->allocate(xf_p, nat, 3); + memory->allocate(x_all, ncell_s, ncell, nat, 3); + + icell = 0; + for (ix = 0; ix < nkx; ++ix) { + for (iy = 0; iy < nky; ++iy) { + for (iz = 0; iz < nkz; ++iz) { + + shift_cell[icell][0] = ix; + shift_cell[icell][1] = iy; + shift_cell[icell][2] = iz; + + ++icell; + } + } + } + + for (i = 0; i < 3; ++i) shift_cell_super[0][i] = 0; + icell = 1; + for (ix = -1; ix <= 1; ++ix) { + for (iy = -1; iy <= 1; ++iy) { + for (iz = -1; iz <= 1; ++iz) { + if (ix == 0 && iy == 0 && iz == 0) continue; + + shift_cell_super[icell][0] = ix; + shift_cell_super[icell][1] = iy; + shift_cell_super[icell][2] = iz; + + ++icell; + } + } + } + + for (i = 0; i < nat; ++i) { + rotvec(xf_p[i], system->xr_s[system->map_p2s[i][0]], system->lavec_s); + rotvec(xf_p[i], xf_p[i], system->rlavec_p); + for (j = 0; j < 3; ++j) xf_p[i][j] /= 2.0 * pi; + } + + for (i = 0; i < ncell_s; ++i) { + for (j = 0; j < ncell; ++j) { + for (iat = 0; iat < nat; ++iat) { + x_all[i][j][iat][0] = xf_p[iat][0] + static_cast(shift_cell[j][0]) + + static_cast(nkx * shift_cell_super[i][0]); + x_all[i][j][iat][1] = xf_p[iat][1] + static_cast(shift_cell[j][1]) + + static_cast(nky * shift_cell_super[i][1]); + x_all[i][j][iat][2] = xf_p[iat][2] + static_cast(shift_cell[j][2]) + + static_cast(nkz * shift_cell_super[i][2]); + + rotvec(x_all[i][j][iat], x_all[i][j][iat], system->lavec_p); + } + } + } + + double dist, dist_min; + std::vector dist_tmp; + ShiftCell shift_tmp; + std::vector vec_tmp; + + memory->allocate(mindist_list_scph, nat, nat, ncell); + + for (iat = 0; iat < nat; ++iat) { + for (jat = 0; jat < nat; ++jat) { + for (icell = 0; icell < ncell; ++icell) { + + dist_tmp.clear(); + for (i = 0; i < ncell_s; ++i) { + dist = distance(x_all[0][0][iat], x_all[i][icell][jat]); + dist_tmp.push_back(DistList(i, dist)); + } + std::sort(dist_tmp.begin(), dist_tmp.end()); + + dist_min = dist_tmp[0].dist; + mindist_list_scph[iat][jat][icell].dist = dist_min; + + for (i = 0; i < ncell_s; ++i) { + dist = dist_tmp[i].dist; + + if (std::abs(dist_min - dist) < eps8) { + + shift_tmp.sx = shift_cell[icell][0] + + nkx * shift_cell_super[dist_tmp[i].cell_s][0]; + shift_tmp.sy = shift_cell[icell][1] + + nky * shift_cell_super[dist_tmp[i].cell_s][1]; + shift_tmp.sz = shift_cell[icell][2] + + nkz * shift_cell_super[dist_tmp[i].cell_s][2]; + + mindist_list_scph[iat][jat][icell].shift.push_back(shift_tmp); + } + } + + } + } + } + + memory->deallocate(shift_cell); + memory->deallocate(shift_cell_super); + memory->deallocate(xf_p); + memory->deallocate(x_all); +} + + +void Scph::finish_scph() +{ + memory->deallocate(xk_scph); + memory->deallocate(kvec_na_scph); + memory->deallocate(knum_minus_scph); + memory->deallocate(xk_interpolate); + memory->deallocate(kmap_interpolate_to_scph); + memory->deallocate(mindist_list_scph); + + memory->deallocate(eval_harmonic); + memory->deallocate(evec_harmonic); + memory->deallocate(omega2_harmonic); + + memory->deallocate(vec_for_v4); + memory->deallocate(invmass_for_v4); + memory->deallocate(evec_index4); + + memory->deallocate(mat_transform_sym); + memory->deallocate(small_group_at_k); + memory->deallocate(symop_minus_at_k); + memory->deallocate(kpoint_map_symmetry); + + if (relax_coordinate) { + memory->deallocate(vec_for_v3); + memory->deallocate(invmass_for_v3); + memory->deallocate(evec_index3); + } + + if (tune_type == 0) { + memory->deallocate(exp_phase); + } else if (tune_type == 1) { + memory->deallocate(exp_phase3); + } +} + +void Scph::exec_interpolation(std::complex ***dymat_r, + double **eval_out, + std::complex ***evec_out) +{ + unsigned int i, j, ik, is; + unsigned int ns = dynamical->neval; + unsigned int nk = nk_interpolate; + unsigned int nk1 = kmesh_interpolate[0]; + unsigned int nk2 = kmesh_interpolate[1]; + unsigned int nk3 = kmesh_interpolate[2]; + unsigned int nk_ref = kpoint->nk; + + double eval_tmp; + double *eval_real; + + std::complex **mat_tmp; + std::complex **mat_harmonic, **mat_harmonic_na; + std::vector eval_vec; + + memory->allocate(mat_tmp, ns, ns); + memory->allocate(eval_real, ns); + memory->allocate(mat_harmonic, ns, ns); + + if (dynamical->nonanalytic) { + memory->allocate(mat_harmonic_na, ns, ns); + } + + for (ik = 0; ik < nk_ref; ++ik) { + dynamical->calc_analytic_k(kpoint->xk[ik], fcs_phonon->fc2_ext, mat_harmonic); + r2q(kpoint->xk[ik], nk, nk1, nk2, nk3, ns, dymat_r, mat_tmp); + + for (i = 0; i < ns; ++i) { + for (j = 0; j < ns; ++j) { + mat_tmp[i][j] += mat_harmonic[i][j]; + } + } + + if (dynamical->nonanalytic) { + + if (dynamical->nonanalytic == 1) { + dynamical->calc_nonanalytic_k(kpoint->xk[ik], kpoint->kvec_na[ik], + mat_harmonic_na); + } else if (dynamical->nonanalytic == 2) { + dynamical->calc_nonanalytic_k2(kpoint->xk[ik], kpoint->kvec_na[ik], + fcs_phonon->fc2_ext, mat_harmonic_na); + } + + for (i = 0; i < ns; ++i) { + for (j = 0; j < ns; ++j) { + mat_tmp[i][j] += mat_harmonic_na[i][j]; + } + } + } + + diagonalize_interpolated_matrix(mat_tmp, eval_real, evec_out[ik], true); + + eval_vec.clear(); + + for (is = 0; is < ns; ++is) { + eval_tmp = eval_real[is]; + + if (eval_tmp < 0.0) { + eval_vec.push_back(-std::sqrt(-eval_tmp)); + } else { + eval_vec.push_back(std::sqrt(eval_tmp)); + } + } + + for (is = 0; is < ns; ++is) eval_out[ik][is] = eval_vec[is]; + + } + + memory->deallocate(eval_real); + memory->deallocate(mat_tmp); + memory->deallocate(mat_harmonic); + + if (dynamical->nonanalytic) { + memory->deallocate(mat_harmonic_na); + } +} + +void Scph::exec_interpolation2(std::complex ***dymat_r, + double **eval_out, + std::complex ***evec_out) +{ + unsigned int i, j, ik, is; + unsigned int ns = dynamical->neval; + unsigned int nk = nk_interpolate; + unsigned int nk1 = kmesh_interpolate[0]; + unsigned int nk2 = kmesh_interpolate[1]; + unsigned int nk3 = kmesh_interpolate[2]; + unsigned int nk_ref = scph->nk_scph; + + double eval_tmp; + double *eval_real; + + std::complex **mat_tmp; + std::complex **mat_harmonic, **mat_harmonic_na; + std::vector eval_vec; + + memory->allocate(mat_tmp, ns, ns); + memory->allocate(eval_real, ns); + memory->allocate(mat_harmonic, ns, ns); + if (dynamical->nonanalytic) { + memory->allocate(mat_harmonic_na, ns, ns); + } + + for (ik = 0; ik < nk_ref; ++ik) { + dynamical->calc_analytic_k(xk_scph[ik], fcs_phonon->fc2_ext, mat_harmonic); + r2q(xk_scph[ik], nk, nk1, nk2, nk3, ns, dymat_r, mat_tmp); + + for (i = 0; i < ns; ++i) { + for (j = 0; j < ns; ++j) { + mat_tmp[i][j] += mat_harmonic[i][j]; + } + } + + if (dynamical->nonanalytic) { + + if (dynamical->nonanalytic == 1) { + dynamical->calc_nonanalytic_k(scph->xk_scph[ik], scph->kvec_na_scph[ik], + mat_harmonic_na); + } else if (dynamical->nonanalytic == 2) { + dynamical->calc_nonanalytic_k2(scph->xk_scph[ik], scph->kvec_na_scph[ik], + fcs_phonon->fc2_ext, mat_harmonic_na); + } + + for (i = 0; i < ns; ++i) { + for (j = 0; j < ns; ++j) { + mat_tmp[i][j] += mat_harmonic_na[i][j]; + } + } + } + diagonalize_interpolated_matrix(mat_tmp, eval_real, evec_out[ik], true); + eval_vec.clear(); + + for (is = 0; is < ns; ++is) { + eval_tmp = eval_real[is]; + + if (eval_tmp < 0.0) { + eval_vec.push_back(-std::sqrt(-eval_tmp)); + } else { + eval_vec.push_back(std::sqrt(eval_tmp)); + } + } + + for (is = 0; is < ns; ++is) eval_out[ik][is] = eval_vec[is]; + + } + + memory->deallocate(eval_real); + memory->deallocate(mat_tmp); + memory->deallocate(mat_harmonic); + + if (dynamical->nonanalytic) { + memory->deallocate(mat_harmonic_na); + } +} + +void Scph::r2q(double *xk_in, + unsigned int nk, + unsigned int nx, + unsigned int ny, + unsigned int nz, + unsigned int ns, + std::complex ***dymat_r_in, + std::complex **dymat_k_out) +{ + unsigned int icell, ncell; + unsigned int i, j; + double phase; + unsigned int iat, jat; + std::complex im(0.0, 1.0); + std::complex exp_phase; + + ncell = nx * ny * nz; + + for (i = 0; i < ns; ++i) { + + iat = i / 3; + + for (j = 0; j < ns; ++j) { + + jat = j / 3; + + dymat_k_out[i][j] = std::complex(0.0, 0.0); + + for (icell = 0; icell < ncell; ++icell) { + + exp_phase = std::complex(0.0, 0.0); + + // This operation is necessary for the Hermiticity of the dynamical matrix. + for (auto it = mindist_list_scph[iat][jat][icell].shift.cbegin(); + it != mindist_list_scph[iat][jat][icell].shift.cend(); ++it) { + + phase = 2.0 * pi + * (static_cast((*it).sx) * xk_in[0] + + static_cast((*it).sy) * xk_in[1] + + static_cast((*it).sz) * xk_in[2]); + + exp_phase += std::exp(im * phase); + } + exp_phase /= static_cast(mindist_list_scph[iat][jat][icell].shift.size()); + + dymat_k_out[i][j] += dymat_r_in[i][j][icell] * exp_phase; + } + + } + } +} + + +void Scph::diagonalize_interpolated_matrix(std::complex **mat_in, + double *eval_out, + std::complex **evec_out, + const bool require_evec) +{ + unsigned int i, j, k; + char JOBZ, UPLO; + int INFO, LWORK; + double *RWORK; + std::complex *amat; + std::complex *WORK; + + int ns = dynamical->neval; + + LWORK = (2 * ns - 1) * 10; + memory->allocate(RWORK, 3 * ns - 2); + memory->allocate(WORK, LWORK); + + + if (require_evec) { + JOBZ = 'V'; + } else { + JOBZ = 'N'; + } + + UPLO = 'U'; + + memory->allocate(amat, ns * ns); + + k = 0; + for (j = 0; j < ns; ++j) { + for (i = 0; i < ns; ++i) { + amat[k++] = mat_in[i][j]; + } + } + + zheev_(&JOBZ, &UPLO, &ns, amat, &ns, eval_out, WORK, &LWORK, RWORK, &INFO); + + k = 0; + + if (require_evec) { + // Here we transpose the matrix evec_out so that + // evec_out[i] becomes phonon eigenvector of i-th mode. + for (j = 0; j < ns; ++j) { + for (i = 0; i < ns; ++i) { + evec_out[j][i] = amat[k++]; + } + } + } + + memory->deallocate(amat); + memory->deallocate(WORK); + memory->deallocate(RWORK); +} + +void Scph::find_degeneracy(std::vector *degeneracy_out, + const unsigned int nk_irred, + std::vector> kp_info, + double **eval) +{ + unsigned int ik, is; + unsigned int knum; + unsigned int ns = dynamical->neval; + double omega_prev, omega_now; + int ideg; + double tol_omega = 1.0e-5; + + for (ik = 0; ik < nk_irred; ++ik) { + knum = kp_info[ik][0].knum; + + degeneracy_out[ik].clear(); + + omega_prev = eval[knum][0]; + ideg = 1; + + for (is = 1; is < ns; ++is) { + omega_now = eval[knum][is]; + + if (std::abs(omega_now - omega_prev) < tol_omega) { + ++ideg; + } else { + degeneracy_out[ik].push_back(ideg); + ideg = 1; + omega_prev = omega_now; + } + + } + degeneracy_out[ik].push_back(ideg); + } +} + +void Scph::calc_new_dymat_with_evec(std::complex ***dymat_out, + double **omega2_in, + std::complex ***evec_in) +{ + std::complex *polarization_matrix, *mat_tmp; + std::complex *eigval_matrix, *dmat; + std::complex alpha, *beta; + std::complex ***dymat_q, **dymat_harmonic; + std::complex im(0.0, 1.0); + + unsigned int ik, is, js; + int knum; + int ns = dynamical->neval; + + unsigned int ns2 = ns * ns; + unsigned int m; + + alpha = std::complex(1.0, 0.0); + + char TRANSA[] = "N"; + char TRANSB[] = "C"; + + memory->allocate(polarization_matrix, ns2); + memory->allocate(mat_tmp, ns2); + memory->allocate(eigval_matrix, ns2); + memory->allocate(beta, ns); + memory->allocate(dmat, ns2); + memory->allocate(dymat_q, ns, ns, nk_interpolate); + memory->allocate(dymat_harmonic, ns, ns); + + for (is = 0; is < ns; ++is) beta[is] = std::complex(0.0, 0.0); + + for (ik = 0; ik < nk_interpolate; ++ik) { + + knum = kmap_interpolate_to_scph[ik]; + + // create eigval matrix + + for (is = 0; is < ns2; ++is) eigval_matrix[is] = std::complex(0.0, 0.0); + + m = 0; + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + if (is == js) { + eigval_matrix[m] = omega2_in[knum][is]; + } + ++m; + } + } + + // create polarization matrix + + m = 0; + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + polarization_matrix[m++] = evec_in[knum][is][js]; + } + } + + zgemm_(TRANSA, TRANSB, &ns, &ns, &ns, &alpha, + eigval_matrix, &ns, polarization_matrix, &ns, beta, mat_tmp, &ns); + zgemm_(TRANSA, TRANSA, &ns, &ns, &ns, &alpha, + polarization_matrix, &ns, mat_tmp, &ns, beta, dmat, &ns); + + m = 0; + + for (js = 0; js < ns; ++js) { + for (is = 0; is < ns; ++is) { + dymat_q[is][js][ik] = dmat[m]; + ++m; + } + } + + + // Subtract harmonic contribution + dynamical->calc_analytic_k(xk_interpolate[ik], fcs_phonon->fc2_ext, + dymat_harmonic); + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + dymat_q[is][js][ik] -= dymat_harmonic[is][js]; + } + } + } + + memory->deallocate(polarization_matrix); + memory->deallocate(mat_tmp); + memory->deallocate(eigval_matrix); + memory->deallocate(beta); + memory->deallocate(dmat); + memory->deallocate(dymat_harmonic); + + unsigned int nk1 = kmesh_interpolate[0]; + unsigned int nk2 = kmesh_interpolate[1]; + unsigned int nk3 = kmesh_interpolate[2]; + unsigned int i, j; + + + /* + fftw_plan plan; + + for (i = 0; i < ns; ++i) { + for (j = 0; j < ns; ++j) { + plan = fftw_plan_dft_3d(nk1, nk2, nk3, reinterpret_cast(dymat_q[i][j]), + reinterpret_cast(dymat_out[i][j]), FFTW_FORWARD, FFTW_ESTIMATE); + fftw_execute(plan); + fftw_destroy_plan(plan); + + for (ik = 0; ik < nk_interpolate; ++ik) dymat_out[i][j][ik] /= static_cast(nk_interpolate); + } + } + */ + + + double phase; + int icell, nmulti; + std::complex cexp_phase; + std::vector> xk_dup; + + icell = 0; + + for (int ix = 0; ix < nk1; ++ix) { + for (int iy = 0; iy < nk2; ++iy) { + for (int iz = 0; iz < nk3; ++iz) { + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + dymat_out[is][js][icell] = std::complex(0.0, 0.0); + } + } + + for (ik = 0; ik < nk_interpolate; ++ik) { + + duplicate_xk_boundary(xk_interpolate[ik], xk_dup); + + cexp_phase = std::complex(0.0, 0.0); + + for (i = 0; i < xk_dup.size(); ++i) { + + phase = 2.0 * pi * (xk_dup[i][0] * static_cast(ix) + + xk_dup[i][1] * static_cast(iy) + + xk_dup[i][2] * static_cast(iz)); + cexp_phase += std::exp(-im * phase); + + } + cexp_phase /= static_cast(xk_dup.size()); + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + dymat_out[is][js][icell] += dymat_q[is][js][ik] * cexp_phase; + } + } + + + } + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + dymat_out[is][js][icell] /= static_cast(nk_interpolate); + } + } + + ++icell; + } + } + } + + + memory->deallocate(dymat_q); +} + + +void Scph::compute_anharmonic_frequency(std::complex ***v4_array_all, + double **omega2_out, + std::complex ***evec_anharm_scph, + const double temp, + std::vector *degeneracy_info, + bool &flag_converged, + std::complex ***cmat_convert, + const bool offdiag) +{ + // This is the main function of the SCPH equation. + // The detailed algorithm can be found in PRB 92, 054301 (2015). + // Eigen3 library is used for the compact notation of matrix-matrix products. + + using namespace Eigen; + + int ik, jk; + unsigned int i; + unsigned int is, js, ks, ls; + unsigned int kk; + unsigned int nk = nk_scph; + unsigned int ns = dynamical->neval; + unsigned int knum, knum_interpolate; + unsigned int nk_irred_interpolate = kp_irred_interpolate.size(); + unsigned int nk1 = kmesh_interpolate[0]; + unsigned int nk2 = kmesh_interpolate[1]; + unsigned int nk3 = kmesh_interpolate[2]; + int icount; + int iloop; + + MatrixXd mat_evec(ns, ns); + MatrixXd omega_now(nk, ns), omega_old(nk, ns); + MatrixXd omega2_harmonic(nk, ns); + MatrixXcd mat_tmp(ns, ns), evec_tmp(ns, ns); + + VectorXd eval_tmp(ns), eval_orig(ns); + MatrixXcd Dymat(ns, ns), Dymat_sym(ns, ns); + MatrixXcd Fmat(ns, ns); + MatrixXcd Qmat = MatrixXcd::Zero(ns, ns); + MatrixXcd Cmat(ns, ns), Dmat(ns, ns); + + double omega_tmp, diff; + double omega1, n1; + double conv_tol = tolerance_scph; + double T_in; + double alpha = mixalpha; + + double **eval_interpolate; + double omega2_tmp; + double re_tmp, im_tmp; + bool has_negative; + + std::complex ctmp; + std::complex ***mat_omega2_harmonic; + std::complex ***evec_initial; + std::complex ***dmat_convert; + std::complex ***dmat_convert_old; + std::complex ***evec_new; + std::complex ***dymat_new, ***dymat_harmonic; + std::complex ***dymat_q; + std::complex ***Fmat0; + + static std::complex complex_one = std::complex(1.0, 0.0); + static std::complex complex_zero = std::complex(0.0, 0.0); + + SelfAdjointEigenSolver saes; + + memory->allocate(mat_omega2_harmonic, nk_interpolate, ns, ns); + memory->allocate(eval_interpolate, nk, ns); + memory->allocate(evec_initial, nk, ns, ns); + memory->allocate(evec_new, nk, ns, ns); + memory->allocate(dmat_convert, nk, ns, ns); + memory->allocate(dmat_convert_old, nk, ns, ns); + memory->allocate(dymat_new, ns, ns, nk_interpolate); + memory->allocate(dymat_q, ns, ns, nk_interpolate); + memory->allocate(dymat_harmonic, nk_interpolate, ns, ns); + memory->allocate(Fmat0, nk_irred_interpolate, ns, ns); + + T_in = temp; + + std::cout << " Temperature = " << T_in << " K" << std::endl; + + // Set initial values + + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + omega_tmp = eval_harmonic[ik][is]; // This is harmonic frequency + + if (flag_converged) { + if (omega2_out[ik][is] < 0.0 && std::abs(omega2_out[ik][is]) > 1.0e-16) { + std::cout << "Warning : Large negative frequency detected" << std::endl; + } + + if (omega2_out[ik][is] < 0.0) { + omega_now(ik, is) = std::sqrt(-omega2_out[ik][is]); + } else { + omega_now(ik, is) = std::sqrt(omega2_out[ik][is]); + } + } else { + omega_now(ik, is) = std::abs(omega_tmp); + } + + if (omega_tmp < 0.0) { + omega2_harmonic(ik, is) = -std::pow(omega_tmp, 2.0); + } else { + omega2_harmonic(ik, is) = std::pow(omega_tmp, 2.0); + } + + for (js = 0; js < ns; ++js) { + evec_initial[ik][is][js] = evec_harmonic[ik][is][js]; + + if (!flag_converged) { + // Initialize Cmat with identity matrix + if (is == js) { + cmat_convert[ik][is][js] = complex_one; + } else { + cmat_convert[ik][is][js] = complex_zero; + } + } + + } + } + } + + // Set initial harmonic dymat and eigenvalues + + for (ik = 0; ik < nk_interpolate; ++ik) { + knum = kmap_interpolate_to_scph[ik]; + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + mat_omega2_harmonic[ik][is][js] = complex_zero; + } + mat_omega2_harmonic[ik][is][is] = std::complex(omega2_harmonic(knum, is), 0.0); + eval_interpolate[knum][is] = omega2_harmonic(knum, is); + } + + dynamical->calc_analytic_k(xk_interpolate[ik], fcs_phonon->fc2_ext, + dymat_harmonic[ik]); + } + + for (ik = 0; ik < nk_irred_interpolate; ++ik) { + + knum_interpolate = kp_irred_interpolate[ik][0].knum; + + // Fmat harmonic + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + if (is == js) { + Fmat0[ik][is][js] = mat_omega2_harmonic[knum_interpolate][is][is]; + } else { + Fmat0[ik][is][js] = complex_zero; + } + } + } + } + + icount = 0; + + // Main loop + for (iloop = 0; iloop < maxiter; ++iloop) { + + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + omega1 = omega_now(ik, is); + if (std::abs(omega1) < eps8) { + Qmat(is, is) = complex_zero; + } else { + n1 = thermodynamics->fB(omega1, T_in); + Qmat(is, is) = std::complex((2.0 * n1 + 1.0) / omega1, 0.0); + } + } + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + Cmat(is, js) = cmat_convert[ik][is][js]; + } + } + + Dmat = Cmat * Qmat * Cmat.adjoint(); + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + dmat_convert[ik][is][js] = Dmat(is, js); + } + } + } + + // Mixing dmat + if (iloop > 0) { +#pragma omp parallel for private(is, js) + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + dmat_convert[ik][is][js] = alpha * dmat_convert[ik][is][js] + + (1.0 - alpha) * dmat_convert_old[ik][is][js]; + } + } + } + } + + for (ik = 0; ik < nk_irred_interpolate; ++ik) { + + knum_interpolate = kp_irred_interpolate[ik][0].knum; + knum = kmap_interpolate_to_scph[knum_interpolate]; + + // Fmat harmonic + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + Fmat(is, js) = Fmat0[ik][is][js]; + } + } + + // Anharmonic correction to Fmat + + if (!offdiag) { + for (is = 0; is < ns; ++is) { + i = (ns + 1) * is; + + re_tmp = 0.0; + im_tmp = 0.0; + +#pragma omp parallel for private(jk,kk,ks,ls), reduction(+:re_tmp, im_tmp) + for (jk = 0; jk < nk; ++jk) { + + kk = nk * ik + jk; + + for (ks = 0; ks < ns; ++ks) { + ctmp = v4_array_all[kk][i][(ns + 1) * ks] * dmat_convert[jk][ks][ks]; + re_tmp += ctmp.real(); + im_tmp += ctmp.imag(); + } + } + Fmat(is, is) += std::complex(re_tmp, im_tmp); + } + } else { + + // Anharmonic correction to Fmat + + for (is = 0; is < ns; ++is) { + for (js = 0; js <= is; ++js) { + + i = ns * is + js; + + re_tmp = 0.0; + im_tmp = 0.0; + +#pragma omp parallel for private(jk,kk,ks,ls), reduction(+:re_tmp, im_tmp) + for (jk = 0; jk < nk; ++jk) { + + kk = nk * ik + jk; + + for (ks = 0; ks < ns; ++ks) { + for (ls = 0; ls < ns; ++ls) { + ctmp = v4_array_all[kk][i][ns * ks + ls] * dmat_convert[jk][ks][ls]; + re_tmp += ctmp.real(); + im_tmp += ctmp.imag(); + } + } + } + Fmat(is, js) += std::complex(re_tmp, im_tmp); + } + } + + } + + saes.compute(Fmat); + eval_tmp = saes.eigenvalues(); + + for (is = 0; is < ns; ++is) { + + omega2_tmp = eval_tmp(is); + + if (omega2_tmp < 0.0 && std::abs(omega2_tmp) > 1.0e-16) { + + std::cout << " Detect imaginary : "; + std::cout << " knum = " << knum + 1 << " is = " << is + 1 << std::endl; + for (int j = 0; j < 3; ++j) { + std::cout << " xk = " << std::setw(15) << xk_scph[knum][j]; + } + std::cout << std::endl; + + if (v4_array_all[nk * ik + knum][(ns + 1) * is][(ns + 1) * is].real() > 0.0) { + std::cout << " onsite V4 is positive" << std::endl; + std::cout << std::endl; + if (flag_converged) { + ++icount; + eval_tmp(is) = omega2_out[knum][is] * std::pow(0.99, icount); + } else { + ++icount; + eval_tmp(is) = -eval_tmp(is) * std::pow(0.99, icount); + } + } else { + std::cout << " onsite V4 is negative" << std::endl; + std::cout << std::endl; + eval_tmp(is) = std::abs(omega2_tmp); + } + } + } + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + evec_tmp(is, js) = evec_initial[knum][is][js]; + + if (is == js) { + Dymat(is, js) = std::complex(eval_tmp(is), 0.0); + } else { + Dymat(is, js) = complex_zero; + } + } + } + + // New eigenvector matrix E_{new}= E_{old} * C + mat_tmp = evec_tmp.transpose() * saes.eigenvectors(); + Dymat = mat_tmp * Dymat * mat_tmp.adjoint(); + +#ifdef _DEBUG + Dymat_sym = Dymat; + symmetrize_dynamical_matrix(ik, Dymat_sym); + std::complex **dymat_exact; + memory->allocate(dymat_exact, ns, ns); + std::cout << "ik = " << ik + 1 << std::endl; + std::cout << "Dymat" << std::endl; + std::cout << Dymat << std::endl; + std::cout << "Dymat_sym" << std::endl; + std::cout << Dymat_sym << std::endl; + dynamical->calc_analytic_k(xk_interpolate[knum_interpolate], fcs_phonon->fc2_ext, dymat_exact); + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + Dymat_sym(is,js) = dymat_exact[is][js]; + } + } + std::cout << "Dymat_exact" << std::endl; + std::cout << Dymat_sym << std::endl; + memory->deallocate(dymat_exact); + +#endif + symmetrize_dynamical_matrix(ik, Dymat); + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + dymat_q[is][js][knum_interpolate] = Dymat(is, js); + } + } + } // close loop ik + + replicate_dymat_for_all_kpoints(dymat_q); + +#ifdef _DEBUG + for (ik = 0; ik < nk_interpolate; ++ik) { + + knum = kmap_interpolate_to_scph[ik]; + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + Dymat(is,js) = dymat_q[is][js][ik]; + } + } + + saes.compute(Dymat); + eval_tmp = saes.eigenvalues(); + + for (is = 0; is < ns; ++is) { + eval_orig(is) = omega2_harmonic(knum,is); + } + + std::cout << " ik = " << std::setw(4) << ik + 1 << " : "; + for (i = 0; i < 3; ++i) std::cout << std::setw(15) << xk_scph[knum][i]; + std::cout << std::endl; + + for (is = 0; is < ns; ++is) { + std::cout << std::setw(15) << eval_tmp(is); + std::cout << std::setw(15) << eval_orig(is); + std::cout << std::setw(15) << eval_tmp(is) - eval_orig(is) << std::endl; + } + + } +#endif + + // Subtract harmonic contribution to the dynamical matrix + for (ik = 0; ik < nk_interpolate; ++ik) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + dymat_q[is][js][ik] -= dymat_harmonic[ik][is][js]; + } + } + } + + // Inverse Fourier transform of delta Dymat. + fftw_plan plan; + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + plan = fftw_plan_dft_3d(nk1, nk2, nk3, + reinterpret_cast(dymat_q[is][js]), + reinterpret_cast(dymat_new[is][js]), + FFTW_FORWARD, FFTW_ESTIMATE); + fftw_execute(plan); + fftw_destroy_plan(plan); + + for (ik = 0; ik < nk_interpolate; ++ik) + dymat_new[is][js][ik] /= static_cast(nk_interpolate); + } + } + + exec_interpolation2(dymat_new, eval_interpolate, evec_new); + +#ifdef _DEBUG + for (ik = 0; ik < nk; ++ik) { + std::cout << " ik = " << std::setw(4) << ik + 1 << " : "; + for (i = 0; i < 3; ++i) std::cout << std::setw(15) << xk_scph[ik][i]; + std::cout << std::endl; + for (is = 0; is < ns; ++is) { + std::cout << std::setw(15) << eval_harmonic[ik][is]; + std::cout << std::setw(15) << eval_interpolate[ik][is]; + std::cout << std::setw(15) << eval_harmonic[ik][is] - eval_interpolate[ik][is] << std::endl; + } + } +#endif + + for (ik = 0; ik < nk; ++ik) { + + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + mat_tmp(is, js) = evec_initial[ik][js][is]; + evec_tmp(is, js) = evec_new[ik][js][is]; + } + } + + Cmat = mat_tmp.adjoint() * evec_tmp; + + for (is = 0; is < ns; ++is) { + omega_now(ik, is) = eval_interpolate[ik][is]; + for (js = 0; js < ns; ++js) { + cmat_convert[ik][is][js] = Cmat(is, js); + } + } + } + + if (iloop == 0) { + std::cout << " SCPH ITER " << std::setw(5) << iloop + 1 << " : DIFF = N/A" << std::endl; + + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + omega_old(ik, is) = omega_now(ik, is); + } + } + + } else { + + std::cout << " SCPH ITER " << std::setw(5) << iloop + 1 << " : "; + diff = 0.0; + + for (ik = 0; ik < nk_interpolate; ++ik) { + knum = kmap_interpolate_to_scph[ik]; + for (is = 0; is < ns; ++is) { + diff += std::pow(omega_now(knum, is) - omega_old(knum, is), 2.0); + } + } + diff /= static_cast(nk_interpolate * ns); + std::cout << " DIFF = " << std::setw(15) << std::sqrt(diff) << std::endl; + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + omega_old(ik, is) = omega_now(ik, is); + } + } + if (std::sqrt(diff) < conv_tol) { + has_negative = false; + + for (ik = 0; ik < nk_interpolate; ++ik) { + knum = kmap_interpolate_to_scph[ik]; + for (is = 0; is < ns; ++is) { + if (omega_now(knum, is) < 0.0 && std::abs(omega_now(knum, is)) > eps8) { + has_negative = true; + break; + } + } + } + if (!has_negative) { + std::cout << " DIFF < SCPH_TOL : break SCPH loop" << std::endl; + break; + } else { + std::cout << " DIFF < SCPH_TOL but a negative frequency is detected." << std::endl; + } + } + } + + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + dmat_convert_old[ik][is][js] = dmat_convert[ik][is][js]; + } + } + } + } // end loop iteration + + if (std::sqrt(diff) < conv_tol) { + std::cout << " Temp = " << T_in; + std::cout << " : convergence achieved in " << std::setw(5) + << iloop + 1 << " iterations." << std::endl; + flag_converged = true; + } else { + std::cout << "Temp = " << T_in; + std::cout << " : not converged." << std::endl; + flag_converged = false; + } + + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + if (eval_interpolate[ik][is] < 0.0) { + if (std::abs(eval_interpolate[ik][is]) <= eps10) { + omega2_out[ik][is] = 0.0; + } else { + omega2_out[ik][is] = -std::pow(eval_interpolate[ik][is], 2.0); + } + } else { + omega2_out[ik][is] = std::pow(eval_interpolate[ik][is], 2.0); + } + for (js = 0; js < ns; ++js) { + evec_anharm_scph[ik][is][js] = evec_new[ik][is][js]; + } + } + } + + std::cout << "New eigenvalues" << std::endl; + for (ik = 0; ik < nk_interpolate; ++ik) { + knum = kmap_interpolate_to_scph[ik]; + for (is = 0; is < ns; ++is) { + std::cout << " ik_interpolate = " << std::setw(5) << ik + 1; + std::cout << " is = " << std::setw(5) << is + 1; + std::cout << " omega2 = " << std::setw(15) << omega2_out[knum][is] << std::endl; + } + std::cout << std::endl; + } + + memory->deallocate(mat_omega2_harmonic); + memory->deallocate(eval_interpolate); + memory->deallocate(evec_initial); + memory->deallocate(dmat_convert); + memory->deallocate(dmat_convert_old); + memory->deallocate(evec_new); + memory->deallocate(dymat_new); + memory->deallocate(dymat_q); + memory->deallocate(dymat_harmonic); + memory->deallocate(Fmat0); +} + + +void Scph::write_scph_energy(double ***eval) +{ + unsigned int ik, is; + unsigned int iT; + unsigned int nk = kpoint->nk; + unsigned int ns = dynamical->neval; + double Tmin = system->Tmin; + double Tmax = system->Tmax; + double dT = system->dT; + double temp; + unsigned int NT = static_cast((Tmax - Tmin) / dT) + 1; + + std::ofstream ofs_energy; + std::string file_energy = input->job_title + ".scph_eval"; + + ofs_energy.open(file_energy.c_str(), std::ios::out); + if (!ofs_energy) error->exit("write_scph_energy", "cannot open file_energy"); + + ofs_energy << "# K point, mode, Temperature [K], Eigenvalues [cm^-1]" << std::endl; + + + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + for (iT = 0; iT < NT; ++iT) { + temp = Tmin + static_cast(iT) * dT; + + ofs_energy << std::setw(5) << ik + 1; + ofs_energy << std::setw(5) << is + 1; + ofs_energy << std::setw(8) << temp; + ofs_energy << std::setw(15) << writes->in_kayser(eval[iT][ik][is]); + ofs_energy << std::endl; + } + ofs_energy << std::endl; + } + ofs_energy << std::endl; + } + + ofs_energy.close(); +} + +void Scph::write_scph_bands(double ***eval) +{ + std::ofstream ofs_bands; + std::string file_bands = input->job_title + ".scph_bands"; + + ofs_bands.open(file_bands.c_str(), std::ios::out); + if (!ofs_bands) error->exit("write_scph_bands", "cannot open file_bands"); + + unsigned int i, j; + unsigned int nk = kpoint->nk; + + double *kaxis = kpoint->kaxis; + double temp; + unsigned int iT; + double Tmin = system->Tmin; + double Tmax = system->Tmax; + double dT = system->dT; + unsigned int NT = static_cast((Tmax - Tmin) / dT) + 1; + unsigned int ns = dynamical->neval; + int kcount = 0; + + std::string str_tmp = "NONE"; + std::string str_kpath = ""; + std::string str_kval = ""; + + for (i = 0; i < kpoint->kpInp.size(); ++i) { + if (str_tmp != kpoint->kpInp[i].kpelem[0]) { + str_tmp = kpoint->kpInp[i].kpelem[0]; + str_kpath += " " + str_tmp; + + std::ostringstream ss; + ss << std::fixed << std::setprecision(6) << kpoint->kaxis[kcount]; + str_kval += " " + ss.str(); + } + kcount += std::atoi(kpoint->kpInp[i].kpelem[8].c_str()); + + if (str_tmp != kpoint->kpInp[i].kpelem[4]) { + str_tmp = kpoint->kpInp[i].kpelem[4]; + str_kpath += " " + str_tmp; + + std::ostringstream ss; + ss << std::fixed << std::setprecision(6) << kpoint->kaxis[kcount - 1]; + str_kval += " " + ss.str(); + } + } + + ofs_bands << "# " << str_kpath << std::endl; + ofs_bands << "#" << str_kval << std::endl; + ofs_bands << "# Temperature [K], k-axis, Eigenvalues [cm^-1]" << std::endl; + + for (iT = 0; iT < NT; ++iT) { + temp = Tmin + static_cast(iT) * dT; + + for (i = 0; i < nk; ++i) { + ofs_bands << std::setw(15) << std::fixed << temp; + ofs_bands << std::setw(15) << std::fixed << kaxis[i]; + for (j = 0; j < ns; ++j) { + ofs_bands << std::setw(15) << std::scientific << writes->in_kayser(eval[iT][i][j]); + } + ofs_bands << std::endl; + } + ofs_bands << std::endl; + } + + ofs_bands.close(); + + std::cout << " " << std::setw(input->job_title.length() + 12) << std::left << file_bands; + std::cout << " : SCPH band structure" << std::endl; +} + +void Scph::write_scph_dos(double ***eval) +{ + unsigned int iT; + unsigned int j; + unsigned int nk = kpoint->nk; + unsigned int ns = dynamical->neval; + double Tmin = system->Tmin; + double Tmax = system->Tmax; + double dT = system->dT; + unsigned int NT = static_cast((Tmax - Tmin) / dT) + 1; + + double **dos_scph; + + memory->allocate(dos_scph, NT, dos->n_energy); + dos->calc_dos_scph(eval, dos_scph); + + std::ofstream ofs_dos; + std::string file_dos = input->job_title + ".scph_dos"; + + ofs_dos.open(file_dos.c_str(), std::ios::out); + if (!ofs_dos) error->exit("write_scph_dos", "cannot open file_dos"); + + ofs_dos << "# "; + + for (iT = 0; iT < NT; ++iT) { + ofs_dos << std::setw(15) << Tmin + static_cast(iT) * dT; + } + ofs_dos << std::endl; + + for (j = 0; j < dos->n_energy; ++j) { + ofs_dos << std::setw(15) << dos->energy_dos[j]; + + for (iT = 0; iT < NT; ++iT) { + ofs_dos << std::setw(15) << dos_scph[iT][j]; + } + ofs_dos << std::endl; + } + + ofs_dos << std::endl; + + ofs_dos.close(); + + memory->deallocate(dos_scph); +} + +void Scph::write_scph_thermodynamics(double ***eval) +{ + int i; + unsigned int iT; + unsigned int ik, is; + unsigned int nk = kpoint->nk; + unsigned int ns = dynamical->neval; + double Tmin = system->Tmin; + double Tmax = system->Tmax; + double dT = system->dT; + unsigned int NT = static_cast((Tmax - Tmin) / dT) + 1; + double temp; + double tmp1, tmp2, tmp3, tmp4; + double omega, x; + double T_to_Ryd = thermodynamics->T_to_Ryd; + + int N = nk * ns; + + std::ofstream ofs_thermo; + std::string file_thermo = input->job_title + ".scph_thermo"; + ofs_thermo.open(file_thermo.c_str(), std::ios::out); + if (!ofs_thermo) + error->exit("write_scph_thermodynamics", + "cannot open file_thermo"); + ofs_thermo << "# Temperature [K], Heat capacity / kB, Entropy / kB, Internal energy [Ry], Free energy [Ry]" << std::endl; + + for (iT = 0; iT < NT; ++iT) { + + temp = Tmin + static_cast(iT) * dT; + + tmp1 = 0.0; + tmp2 = 0.0; + tmp3 = 0.0; + tmp4 = 0.0; + +#pragma omp parallel for private(ik, is, omega, x), reduction(+:tmp1,tmp2,tmp3,tmp4) + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; + omega = eval[iT][ik][is]; + + if (omega <= eps8) continue; + + tmp1 += thermodynamics->Cv(omega, temp); + tmp3 += omega * thermodynamics->coth_T(omega, temp); + + if (std::abs(temp) < eps) { + tmp4 += 0.5 * omega; + } else { + x = omega / (temp * T_to_Ryd); + tmp2 += std::log(1.0 - std::exp(-x)) - x / (std::exp(x) - 1.0); + tmp4 += 0.5 * x + std::log(1.0 - std::exp(-x)); + } + } + + tmp1 /= static_cast(nk); + tmp2 *= 0.5 / static_cast(nk); + tmp3 *= -k_Boltzmann / static_cast(nk); + if (std::abs(temp) < eps) { + tmp4 /= static_cast(nk); + } else { + tmp4 *= temp * T_to_Ryd / static_cast(nk); + } + + ofs_thermo << std::setw(16) << std::fixed << temp; + ofs_thermo << std::setw(18) << std::scientific << tmp1 / k_Boltzmann; + ofs_thermo << std::setw(18) << tmp2 / k_Boltzmann; + ofs_thermo << std::setw(18) << tmp3; + ofs_thermo << std::setw(18) << tmp4 << std::endl; + } + + ofs_thermo.close(); +} + +void Scph::write_scph_msd(double ***eval, + std::complex ****evec) +{ + unsigned int i, iT; + unsigned int ik, is; + unsigned int nk = kpoint->nk; + unsigned int ns = dynamical->neval; + double Tmin = system->Tmin; + double Tmax = system->Tmax; + double dT = system->dT; + unsigned int NT = static_cast((Tmax - Tmin) / dT) + 1; + double *Cv; + double temp; + double tmp; + double omega; + double **msd; + + memory->allocate(Cv, NT); + memory->allocate(msd, NT, ns); + + for (iT = 0; iT < NT; ++iT) { + + temp = Tmin + static_cast(iT) * dT; + + for (i = 0; i < ns; ++i) { + tmp = 0.0; + + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + omega = eval[iT][ik][is]; + + if (omega < eps8) continue; + + tmp += std::norm(evec[iT][ik][is][i]) + * (thermodynamics->fB(omega, temp) + 0.5) / omega; + } + } + msd[iT][i] = tmp * std::pow(Bohr_in_Angstrom, 2.0) + / (static_cast(nk) * system->mass[system->map_p2s[i / 3][0]]); + } + } + + std::ofstream ofs_msd; + std::string file_msd = input->job_title + ".scph_msd"; + ofs_msd.open(file_msd.c_str(), std::ios::out); + if (!ofs_msd) error->exit("write_scph_msd", "cannot open file_thermo"); + ofs_msd << "# Mean Square Displacements at a function of temperature." << std::endl; + ofs_msd << "# Temperature [K], <(u_{1}^{x})^{2}>, <(u_{1}^{y})^{2}>, <(u_{1}^{z})^{2}>, .... [Angstrom^2]" << std::endl; + + for (iT = 0; iT < NT; ++iT) { + temp = Tmin + static_cast(iT) * dT; + + ofs_msd << std::setw(15) << temp; + for (i = 0; i < ns; ++i) { + ofs_msd << std::setw(15) << msd[iT][i]; + } + ofs_msd << std::endl; + } + + ofs_msd.close(); + + memory->deallocate(msd); +} + +double Scph::distance(double *x1, double *x2) +{ + double dist; + dist = std::pow(x1[0] - x2[0], 2) + std::pow(x1[1] - x2[1], 2) + std::pow(x1[2] - x2[2], 2); + dist = std::sqrt(dist); + + return dist; +} + +void Scph::duplicate_xk_boundary(double *xk_in, + std::vector> &vec_xk) +{ + int i, j, k, l; + int n[3]; + double sign[3]; + std::vector vec_tmp; + + vec_xk.clear(); + + for (i = 0; i < 3; ++i) { + if (std::abs(std::abs(xk_in[i]) - 0.5) < eps) { + n[i] = 2; + } else { + n[i] = 1; + } + } + + for (i = 0; i < n[0]; ++i) { + sign[0] = 1.0 - 2.0 * static_cast(i); + for (j = 0; j < n[1]; ++j) { + sign[1] = 1.0 - 2.0 * static_cast(j); + for (k = 0; k < n[2]; ++k) { + sign[2] = 1.0 - 2.0 * static_cast(k); + + vec_tmp.clear(); + for (l = 0; l < 3; ++l) { + vec_tmp.push_back(sign[l] * xk_in[l]); + } + vec_xk.push_back(vec_tmp); + + } + } + } +} + +void Scph::write_anharmonic_correction_fc2(std::complex ****delta_dymat, + const unsigned int NT) +{ + unsigned int i, j; + unsigned int iT; + double Tmin = system->Tmin; + double Tmax = system->Tmax; + double dT = system->dT; + double temp; + double ***delta_fc2; + double **xtmp; + unsigned int ncell; + unsigned int ns = dynamical->neval; + unsigned int is, js, icell; + unsigned int iat, jat, icrd, jcrd; + unsigned int nmulti; + + std::ofstream ofs_fc2; + std::string file_fc2 = input->job_title + ".scph_fc2_correction"; + + ofs_fc2.open(file_fc2.c_str(), std::ios::out); + if (!ofs_fc2) + error->exit("write_anharmonic_correction_fc2", + "Cannot open file_fc2"); + + ncell = kmesh_interpolate[0] * kmesh_interpolate[1] * kmesh_interpolate[2]; + + memory->allocate(delta_fc2, ns, ns, ncell); + + memory->allocate(xtmp, system->natmin, 3); + + ofs_fc2.precision(10); + + for (i = 0; i < system->natmin; ++i) { + rotvec(xtmp[i], system->xr_s[system->map_p2s[i][0]], system->lavec_s); + rotvec(xtmp[i], xtmp[i], system->rlavec_p); + for (j = 0; j < 3; ++j) xtmp[i][j] /= 2.0 * pi; + } + + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + ofs_fc2 << std::setw(15) << system->lavec_p[j][i]; + } + ofs_fc2 << std::endl; + } + ofs_fc2 << std::setw(5) << system->natmin << std::setw(5) << system->nkd << std::endl; + for (i = 0; i < system->nkd; ++i) { + ofs_fc2 << std::setw(5) << system->symbol_kd[i]; + } + ofs_fc2 << std::endl; + + for (i = 0; i < system->natmin; ++i) { + for (j = 0; j < 3; ++j) { + ofs_fc2 << std::setw(15) << xtmp[i][j]; + } + ofs_fc2 << std::setw(5) << system->kd[system->map_p2s[i][0]] + 1 << std::endl; + } + + memory->deallocate(xtmp); + + for (iT = 0; iT < NT; ++iT) { + temp = Tmin + dT * static_cast(iT); + + ofs_fc2 << "# Temp = " << temp << std::endl; + + for (is = 0; is < ns; ++is) { + iat = is / 3; + + for (js = 0; js < ns; ++js) { + jat = js / 3; + + for (icell = 0; icell < ncell; ++icell) { + delta_fc2[is][js][icell] + = delta_dymat[iT][is][js][icell].real() + * std::sqrt(system->mass[system->map_p2s[iat][0]] + * system->mass[system->map_p2s[jat][0]]); + } + + } + } + + + for (icell = 0; icell < ncell; ++icell) { + + for (is = 0; is < ns; ++is) { + iat = is / 3; + icrd = is % 3; + + for (js = 0; js < ns; ++js) { + jat = js / 3; + jcrd = js % 3; + + nmulti = mindist_list_scph[iat][jat][icell].shift.size(); + + for (auto it = mindist_list_scph[iat][jat][icell].shift.cbegin(); + it != mindist_list_scph[iat][jat][icell].shift.cend(); ++it) { + + ofs_fc2 << std::setw(4) << (*it).sx; + ofs_fc2 << std::setw(4) << (*it).sy; + ofs_fc2 << std::setw(4) << (*it).sz; + ofs_fc2 << std::setw(5) << iat << std::setw(3) << icrd; + ofs_fc2 << std::setw(4) << jat << std::setw(3) << jcrd; + ofs_fc2 << std::setprecision(15) << std::setw(25) + << delta_fc2[is][js][icell] / static_cast(nmulti) << std::endl; + + } + + } + } + } + + ofs_fc2 << std::endl; + } + + memory->deallocate(delta_fc2); + + ofs_fc2.close(); +} + +void Scph::mpi_bcast_complex(std::complex ****data, + const int NT, + const int nk, + const int ns) +{ +#ifdef MPI_COMPLEX16 + MPI_Bcast(&data[0][0][0][0], NT * nk * ns * ns, MPI_COMPLEX16, 0, MPI_COMM_WORLD); +#else + unsigned int i, iT, ik, is, js; + double ****data_real, ****data_imag; + + memory->allocate(data_real, NT, ns, ns, nk); + memory->allocate(data_imag, NT, ns, ns, nk); + + if (mympi->my_rank == 0) { + for (iT = 0; iT < NT; ++iT) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + for (ik = 0; ik < nk; ++ik) { + + data_real[iT][is][js][ik] = data[iT][is][js][ik].real(); + data_imag[iT][is][js][ik] = data[iT][is][js][ik].imag(); + } + } + } + } + } + + MPI_Bcast(&data_real[0][0][0][0], NT * nk * ns * ns, MPI_DOUBLE, 0, MPI_COMM_WORLD); + MPI_Bcast(&data_imag[0][0][0][0], NT * nk * ns * ns, MPI_DOUBLE, 0, MPI_COMM_WORLD); + + if (mympi->my_rank > 0) { + for (iT = 0; iT < NT; ++iT) { + for (is = 0; is < ns; ++is) { + for (js = 0; js < ns; ++js) { + for (ik = 0; ik < nk; ++ik) { + data[iT][is][js][ik] + = std::complex(data_real[iT][is][js][ik], + data_imag[iT][is][js][ik]); + } + } + } + } + + } + + memory->deallocate(data_real); + memory->deallocate(data_imag); +#endif +} diff --git a/anphon/scph.h b/anphon/scph.h new file mode 100644 index 00000000..15938948 --- /dev/null +++ b/anphon/scph.h @@ -0,0 +1,185 @@ +#pragma once + +#include "pointers.h" +#include "kpoint.h" +#include +#include + +namespace PHON_NS +{ + class DistList + { + public: + unsigned int cell_s; + double dist; + + DistList(); + + DistList(const unsigned int cell_s_, const double dist_) + { + cell_s = cell_s_; + dist = dist_; + } + }; + + inline bool operator<(const DistList a, const DistList b) + { + return a.dist < b.dist; + } + + struct ShiftCell + { + public: + int sx, sy, sz; + }; + + struct MinimumDistList + { + public: + double dist; + std::vector shift; + }; + + struct KpointSymmetry + { + public: + unsigned int symmetry_op; + unsigned int knum_irred_orig; + unsigned int knum_orig; + }; + + class Scph : protected Pointers + { + public: + + Scph(class PHON *phon); + ~Scph(); + + unsigned int kmesh_scph[3]; + unsigned int kmesh_interpolate[3]; + unsigned int ialgo; + + bool restart_scph; + bool warmstart_scph; + bool lower_temp; + double tolerance_scph; + + double **xk_scph, **kvec_na_scph; + double **xk_interpolate; + std::vector> kp_irred_scph; + std::vector> kp_irred_interpolate; + + void exec_scph(); + void setup_scph(); + void finish_scph(); + + double mixalpha; + unsigned int maxiter; + bool print_self_consistent_fc2; + bool selfenergy_offdiagonal; + bool relax_coordinate; + + private: + + unsigned int nk_scph; + unsigned int nk_interpolate; + + double ***vec_for_v3, *invmass_for_v3; + double ***vec_for_v4, *invmass_for_v4; + int **evec_index3; + int **evec_index4; + int *kmap_interpolate_to_scph; + + double **eval_harmonic; + std::complex ***evec_harmonic; + std::complex ****delta_dymat_scph; + + std::complex im; + std::complex ***V4_inner; + int ngroup, ngroup2; + std::vector *fcs_group; + std::vector *fcs_group2; + unsigned int *knum_minus_scph; + double ***eval_anharmonic; + double **omega2_harmonic; + std::complex ****mat_transform_sym; + std::vector *small_group_at_k; + std::vector *symop_minus_at_k; + KpointSymmetry *kpoint_map_symmetry; + + std::complex *exp_phase, ***exp_phase3; + int nk_grid[3]; + int nk_represent; + unsigned int tune_type; + double dnk[3]; + MinimumDistList ***mindist_list_scph; + + void setup_kmesh(); + void setup_eigvecs(); + void setup_pp_interaction(); + void setup_transform_ifc(); + void setup_transform_symmetry(); + void write_scph_energy(double ***); + void write_scph_bands(double ***); + void write_scph_dos(double ***); + void write_scph_thermodynamics(double ***); + void write_scph_msd(double ***, std::complex ****); + + void load_scph_dymat_from_file(std::complex ****); + void store_scph_dymat_to_file(std::complex ****); + + void exec_scph_main(std::complex ****); + void compute_V4_array_all(std::complex ***, + std::complex ***, const bool, const bool); + + void compute_V4_array_all2(std::complex ***, + std::complex ***, const bool); + + void compute_V3_array_all(std::complex ***, + std::complex ***, const bool); + + void calc_new_dymat_with_evec(std::complex ***, + double **, std::complex ***); + + void compute_anharmonic_frequency(std::complex ***, double **, + std::complex ***, const double, + std::vector *, bool &, std::complex ***, + const bool); + + void exec_interpolation(std::complex ***, + double **, std::complex ***); + void exec_interpolation2(std::complex ***, + double **, std::complex ***); + + void r2q(double *, const unsigned int, const unsigned int, + const unsigned int, const unsigned int, const unsigned int, + std::complex ***, std::complex **); + + void diagonalize_interpolated_matrix(std::complex **, double *, + std::complex **, const bool); + + void find_degeneracy(std::vector *, const unsigned int, + std::vector>, double **); + + double distance(double *, double *); + void symmetrize_dynamical_matrix(const unsigned int, Eigen::MatrixXcd &); + void replicate_dymat_for_all_kpoints(std::complex ***); + void duplicate_xk_boundary(double *, std::vector> &); + + void write_anharmonic_correction_fc2(std::complex ****, const unsigned int); + void mpi_bcast_complex(std::complex ****, + const int, const int, const int); + }; + + extern "C" + { + void zgemm_(const char *transa, const char *transb, int *m, int *n, + int *k, std::complex *alpha, std::complex *a, int *lda, + std::complex *b, int *ldb, std::complex *beta, + std::complex *c, int *ldc); + + void zgeev_(const char *jobvl, const char *jobvr, int *n, std::complex *a, int *lda, + std::complex *w, std::complex *vl, int *ldvl, std::complex *vr, int *ldvr, + std::complex *work, int *lwork, double *rwork, int *info); + } +} diff --git a/anphon/write_phonons.cpp b/anphon/write_phonons.cpp index 8b9c9827..6ff73ebd 100644 --- a/anphon/write_phonons.cpp +++ b/anphon/write_phonons.cpp @@ -31,6 +31,7 @@ or http://opensource.org/licenses/mit-license.php for information. #include "mathfunctions.h" #include "isotope.h" #include "integration.h" +#include "scph.h" #include #include #include @@ -102,6 +103,15 @@ void Writes::write_input_vars() std::cout << " RESTART = " << phon->restart_flag << std::endl; std::cout << " TRISYM = " << relaxation->use_triplet_symmetry << std::endl; std::cout << std::endl; + } else if (phon->mode == "SCPH") { + std::cout << " SELF_OFFDIAG = " << scph->selfenergy_offdiagonal << std::endl; + std::cout << " IALGO = " << scph->ialgo << std::endl << std::endl; + std::cout << " RESTART_SCPH = " << scph->restart_scph << std::endl; + std::cout << " LOWER_TEMP = " << scph->lower_temp << std::endl; + std::cout << " WARMSTART = " << scph->warmstart_scph << std::endl << std::endl; + std::cout << " TOL_SCPH = " << scph->tolerance_scph << std::endl; + std::cout << " MAXITER = " << scph->maxiter << std::endl; + std::cout << " MIXALPHA = " << scph->mixalpha << std::endl; } std::cout << std::endl; @@ -164,6 +174,9 @@ void Writes::write_input_vars() // std::cout << " FSTATE_W = " << relaxation->calc_fstate_omega << std::endl; // std::cout << " FSTATE_K = " << relaxation->calc_fstate_k << std::endl; + } else if (phon->mode == "SCPH") { + + } else { error->exit("write_input_vars", "This cannot happen"); } @@ -1220,7 +1233,7 @@ void Writes::write_kappa() ofs_kl << std::setw(10) << dos->energy_dos[j]; for (k = 0; k < 3; ++k) { ofs_kl << std::setw(15) << std::fixed - << std::setprecision(4) << conductivity->kappa_spec[j][i][k]; + << std::setprecision(6) << conductivity->kappa_spec[j][i][k]; } ofs_kl << std::endl; } From f469e8b230915a34dcd5d550b62082cfc1c06d98 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 2 Nov 2017 19:53:07 +0900 Subject: [PATCH 40/81] Added new function SCPH --- README.md | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 54dfab4a..db79b211 100644 --- a/README.md +++ b/README.md @@ -1,5 +1,5 @@ # ALAMODE -### Version 0.9.8 (Beta) +### Version 1.0.0 ![alt ALAMODE](./docs/img/alamode.png) - - - @@ -43,12 +43,15 @@ linewidth, and other anharmonic phonon properties from first principles. * Phonon linewidth due to 3-phonon interactions * Phonon frequency shift due to 3- and 4-phonon interactions * Temperature-dependent effective potential method +* Self-consistent phonon calculation ## Prerequisite * C++ compiler * LAPACK library * MPI library * Boost C++ library +* FFT library +* Eigen3 library ## Download From b35f1361dd6d3f9d850071276fe7071ee50dc48a Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 2 Nov 2017 19:53:34 +0900 Subject: [PATCH 41/81] usetex option may cause an issue and therefore was removed. --- tools/plotband.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/plotband.py b/tools/plotband.py index 8043c249..c0dbfcd7 100755 --- a/tools/plotband.py +++ b/tools/plotband.py @@ -34,7 +34,7 @@ # font styles mpl.rc('font', **{'family': 'Times New Roman', 'sans-serif': ['Helvetica']}) -mpl.rc('text', usetex=True) +#mpl.rc('text', usetex=True) # line colors and styles color = ['b', 'g', 'r', 'm', 'k', 'c', 'y', 'r'] From be45b12cd95093829e2f9ca94cc1e97e17b20c2a Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 2 Nov 2017 20:15:53 +0900 Subject: [PATCH 42/81] Added new files and functions for the Ewald summation method From this version, NONANALYTIC=3 is supported. --- anphon/Makefile.linux | 2 +- anphon/Makefile.osx | 2 +- anphon/dynamical.cpp | 119 +++++ anphon/dynamical.h | 14 +- anphon/ewald.cpp | 1184 +++++++++++++++++++++++++++++++++++++++++ anphon/ewald.h | 117 ++++ anphon/parsephon.cpp | 32 +- anphon/phonons.cpp | 5 + anphon/phonons.h | 1 + anphon/pointers.h | 2 + 10 files changed, 1467 insertions(+), 11 deletions(-) create mode 100644 anphon/ewald.cpp create mode 100644 anphon/ewald.h diff --git a/anphon/Makefile.linux b/anphon/Makefile.linux index 90d749b5..5fe8236c 100644 --- a/anphon/Makefile.linux +++ b/anphon/Makefile.linux @@ -29,7 +29,7 @@ CXXSRC= phonons.cpp error.cpp fcs_phonon.cpp parsephon.cpp dynamical.cpp \ phonon_dos.cpp phonon_velocity.cpp integration.cpp relaxation.cpp \ thermodynamics.cpp conductivity.cpp symmetry_core.cpp \ mpi_common.cpp gruneisen.cpp isotope.cpp selfenergy.cpp \ - scph.cpp + scph.cpp ewald.cpp OBJS= ${CXXSRC:.cpp=.o} diff --git a/anphon/Makefile.osx b/anphon/Makefile.osx index b731c85e..6278c281 100644 --- a/anphon/Makefile.osx +++ b/anphon/Makefile.osx @@ -33,7 +33,7 @@ CXXSRC= phonons.cpp error.cpp fcs_phonon.cpp parsephon.cpp dynamical.cpp \ phonon_dos.cpp phonon_velocity.cpp integration.cpp relaxation.cpp \ thermodynamics.cpp conductivity.cpp symmetry_core.cpp \ mpi_common.cpp gruneisen.cpp isotope.cpp selfenergy.cpp \ - scph.cpp + scph.cpp ewald.cpp OBJS= ${CXXSRC:.cpp=.o} diff --git a/anphon/dynamical.cpp b/anphon/dynamical.cpp index 16570df4..6a1c9cc5 100644 --- a/anphon/dynamical.cpp +++ b/anphon/dynamical.cpp @@ -27,6 +27,7 @@ #include "write_phonons.h" #include "phonon_dos.h" #include "gruneisen.h" +#include "ewald.h" using namespace PHON_NS; @@ -66,6 +67,13 @@ void Dynamical::setup_dynamical(std::string mode) std::cout << " NONANALYTIC = 2 : Non-analytic part of the dynamical matrix will be included " << std::endl; std::cout << " by the mixed-space approach." << std::endl; std::cout << std::endl; + //} + // Inserted + } else if (nonanalytic == 3) { + std::cout << std::endl; + std::cout << " NONANALYTIC = 3 : Non-analytic part of the dynamical matrix will be included " << std::endl; + std::cout << " by the Ewald method." << std::endl; + std::cout << std::endl; } } @@ -329,6 +337,110 @@ void Dynamical::eval_k(double *xk_in, double *kvec_in, std::vector fc2_in, + double *eval_out, std::complex **evec_out, const bool require_evec, const int ik) +{ + // + // Calculate phonon energy for the specific k-point given in fractional basis + // Contributions from dipole-dipole interactions should be extracted from 'fc2_in'. + // + unsigned int i, j; + int icrd, jcrd; + double time[3]; + std::complex **dymat_k, **mat_longrange; + + memory->allocate(dymat_k, neval, neval); + memory->allocate(mat_longrange, neval, neval); + + calc_analytic_k(xk_in, fc2_in, dymat_k); + + // Calculate Coulombic contributions including long-range interactions + ewald->add_longrange_matrix(xk_in, mat_longrange, ik); + + // Add calculated dynamical matrix of Coulomb parts + for (i = 0; i < system->natmin; ++i) { + for (icrd = 0; icrd < 3; ++icrd) { + for (j = 0; j < system->natmin; ++j) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + dymat_k[3 * i + icrd][3 * j + jcrd] += mat_longrange[3 * i + icrd][3 * j + jcrd]; + } + } + } + } + + // Check acoustic sum rule + if (xk_in[0] == 0.0 && xk_in[1] == 0.0 && xk_in[2] == 0.0) { + int count; + double mass; + std::complex check; + for (i = 0; i < system->natmin; ++i) { + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + check = std::complex(0.0, 0.0); + count = 0; + for (j = 0; j < system->natmin; ++j) { + mass = system->mass[system->map_p2s[i][0]] * system->mass[system->map_p2s[j][0]]; + check += std::sqrt(mass) * dymat_k[3 * i + icrd][3 * j + jcrd]; + count += 1; + } + + if (std::abs(check) > eps12) { + std::cout << "(" << 3 * i + icrd << "," << jcrd << "): " << check << std::endl; + error->warn("ewald->eval_k_ewald", "Acoustic sum rule is broken."); + } + } + } + } + } + + char JOBZ; + int INFO, LWORK; + double *RWORK; + std::complex *WORK; + + LWORK = (2 * neval - 1) * 10; + memory->allocate(RWORK, 3 * neval - 2); + memory->allocate(WORK, LWORK); + + std::complex *amat; + memory->allocate(amat, neval * neval); + + unsigned int k = 0; + int n = dynamical->neval; + for (j = 0; j < neval; ++j) { + for (i = 0; i < neval; ++i) { + amat[k++] = dymat_k[i][j]; + } + } + + memory->deallocate(dymat_k); + + if (require_evec) { + JOBZ = 'V'; + } else { + JOBZ = 'N'; + } + + // Perform diagonalization + zheev_(&JOBZ, &UPLO, &n, amat, &n, eval_out, WORK, &LWORK, RWORK, &INFO); + + if (eigenvectors && require_evec) { + k = 0; + // Here we transpose the matrix evec_out so that + // evec_out[i] becomes phonon eigenvector of i-th mode. + for (j = 0; j < neval; ++j) { + for (i = 0; i < neval; ++i) { + evec_out[j][i] = amat[k++]; + } + } + } + + memory->deallocate(RWORK); + memory->deallocate(WORK); + memory->deallocate(amat); +} + + void Dynamical::calc_analytic_k(double *xk_in, std::vector fc2_in, std::complex **dymat_out) @@ -621,6 +733,13 @@ void Dynamical::diagonalize_dynamical_all() eval_k(kpoint->xk[ik], kpoint->kvec_na[ik], fcs_phonon->fc2_ext, eval_phonon[ik], evec_phonon[ik], require_evec); + if (nonanalytic == 3) { + eval_k_ewald(kpoint->xk[ik], kpoint->kvec_na[ik], ewald->fc2_without_dipole, + eval_phonon[ik], evec_phonon[ik], require_evec, ik); + } else { + eval_k(kpoint->xk[ik], kpoint->kvec_na[ik], fcs_phonon->fc2_ext, + eval_phonon[ik], evec_phonon[ik], require_evec); + } // Phonon energy is the square-root of the eigenvalue for (is = 0; is < neval; ++is) { eval_phonon[ik][is] = freq(eval_phonon[ik][is]); diff --git a/anphon/dynamical.h b/anphon/dynamical.h index fa121cfb..f396025e 100644 --- a/anphon/dynamical.h +++ b/anphon/dynamical.h @@ -59,6 +59,8 @@ namespace PHON_NS double **eval_phonon; std::complex ***evec_phonon; + double dielec[3][3]; + double ***borncharge; void setup_dynamical(std::string); @@ -66,7 +68,10 @@ namespace PHON_NS std::vector, double *, std::complex **, bool); void modify_eigenvectors(); - + void eval_k_ewald(double *, double *, + std::vector, + double *, std::complex **, bool, + const int); double fold(double); @@ -85,12 +90,14 @@ namespace PHON_NS std::vector, std::complex **); + void calc_analytic_k_ewald(double *, + std::vector, + std::complex **); private: void load_born(); - void prepare_mindist_list(std::vector **); void calc_atomic_participation_ratio(std::complex *, double *); double distance(double *, double *); @@ -101,9 +108,6 @@ namespace PHON_NS double **xshift_s; char UPLO; std::complex ***dymat; - double dielec[3][3]; - double ***borncharge; - std::vector **mindist_list; }; diff --git a/anphon/ewald.cpp b/anphon/ewald.cpp new file mode 100644 index 00000000..c3b6ad4a --- /dev/null +++ b/anphon/ewald.cpp @@ -0,0 +1,1184 @@ +/* + ewald.cpp + + Copyright (c) 2015 Tatsuro Nishimoto + Copyright (c) 2016 Terumasa Tadano + + This file is distributed under the terms of the MIT license. + Please see the file 'LICENCE.txt' in the root directory + or http://opensource.org/licenses/mit-license.php for information. +*/ + +#include "mpi_common.h" +#include "ewald.h" +#include "memory.h" +#include "error.h" +#include "system.h" +#include "constants.h" +#include "timer.h" +#include +#include +#include +#include +#include +#include +#include "system.h" +#include "kpoint.h" +#include "dynamical.h" +#include "mathfunctions.h" +#include "parsephon.h" + +using namespace PHON_NS; + +Ewald::Ewald(PHON *phon): Pointers(phon) {} + +Ewald::~Ewald() +{ + if (is_longrange) { + memory->deallocate(multiplicity); + memory->deallocate(Born_charge); + memory->deallocate(distall_ewald); + } +} + +void Ewald::init() +{ + MPI_Bcast(&is_longrange, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); + MPI_Bcast(&prec_ewald, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); + MPI_Bcast(&rate_ab, 1, MPI_DOUBLE, 0, MPI_COMM_WORLD); + + if (is_longrange) { + int i, j, k; + int nsize[3] = {1, 1, 1}; + + memory->allocate(multiplicity, system->nat, system->nat); + memory->allocate(Born_charge, system->natmin, 3, 3); + memory->allocate(distall_ewald, system->nat, system->nat); + + get_pairs_of_minimum_distance(system->nat, nsize, system->xr_s); + + for (i = 0; i < system->natmin; ++i) { + for (j = 0; j < 3; ++j) { + for (k = 0; k < 3; ++k) { + Born_charge[i][j][k] = dynamical->borncharge[i][j][k]; + } + } + } + + prepare_Ewald(dynamical->dielec); + prepare_G(); + compute_ewald_fcs(); + } +} + + +void Ewald::prepare_Ewald(const double dielectric[3][3]) +{ + int i, j, icrd, jcrd; + + double p; + double lavec_norm[3], rlavec_norm[3]; + double e_lavec[3], e_rlavec[3]; + double lavec_enorm, rlavec_enorm, lavec_min[2], rlavec_min[2]; + + if (mympi->my_rank == 0) { + std::cout << std::endl; + std::cout << " Preparing for the Ewald summation ..." << std::endl << std::endl; + } + + p = - std::log(prec_ewald); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + epsilon[icrd][jcrd] = dielectric[icrd][jcrd]; + } + } + + // Calculating convergence parameters + invmat3(epsilon_inv, epsilon); + + // For calculating Coulombic (dipole-dipole) FCs + for (icrd = 0; icrd < 3; ++icrd) { + lavec_norm[icrd] = std::sqrt(std::pow(system->lavec_s[icrd][0], 2.0) + + std::pow(system->lavec_s[icrd][1], 2.0) + + std::pow(system->lavec_s[icrd][2], 2.0)); + + rlavec_norm[icrd] = std::sqrt(std::pow(system->rlavec_s[icrd][0], 2.0) + + std::pow(system->rlavec_s[icrd][1], 2.0) + + std::pow(system->rlavec_s[icrd][2], 2.0)); + + rotvec(e_lavec, system->lavec_s[icrd], epsilon_inv); + rotvec(e_rlavec, system->rlavec_s[icrd], epsilon); + + lavec_enorm = std::sqrt(system->lavec_s[icrd][0] * e_lavec[0] + + system->lavec_s[icrd][1] * e_lavec[1] + + system->lavec_s[icrd][2] * e_lavec[2]); + + rlavec_enorm = std::sqrt(system->rlavec_s[icrd][0] * e_rlavec[0] + + system->rlavec_s[icrd][1] * e_rlavec[1] + + system->rlavec_s[icrd][2] * e_rlavec[2]); + + if (lavec_enorm < lavec_min[0] || icrd == 0) { + lavec_min[0] = lavec_enorm; + lavec_min[1] = lavec_norm[icrd]; + } + if (rlavec_enorm < rlavec_min[0] || icrd == 0) { + rlavec_min[0] = rlavec_enorm; + rlavec_min[1] = rlavec_norm[icrd]; + } + } + + Lmax_sub = std::sqrt(2.0 * p / (lavec_min[0] * rlavec_min[0] * std::pow(rate_ab, 1.0 / 3.0))) * lavec_min[1]; + Gmax_sub = std::sqrt(2.0 * p / (lavec_min[0] * rlavec_min[0]) * std::pow(rate_ab, 1.0 / 3.0)) * rlavec_min[1]; + lambda_sub = std::sqrt(rlavec_min[0] / (2.0 * lavec_min[0]) * std::pow(rate_ab, 1.0 / 3.0)); + + for (icrd = 0; icrd < 3; ++icrd) { + nl_sub[icrd] = static_cast(Lmax_sub / lavec_norm[icrd]) + 1; + ng_sub[icrd] = static_cast(Gmax_sub / rlavec_norm[icrd]) + 1; + } + num_l_sub = (2 * nl_sub[0] + 1) * (2 * nl_sub[1] + 1) * (2 * nl_sub[2] + 1); + num_g_sub = (2 * ng_sub[0] + 1) * (2 * ng_sub[1] + 1) * (2 * ng_sub[2] + 1); + + + // For calculating Coulombic (dipole-dipole) dynamical matrix + for (icrd = 0; icrd < 3; ++icrd) { + lavec_norm[icrd] = std::sqrt(std::pow(system->lavec_p[icrd][0], 2.0) + + std::pow(system->lavec_p[icrd][1], 2.0) + + std::pow(system->lavec_p[icrd][2], 2.0)); + + rlavec_norm[icrd] = std::sqrt(std::pow(system->rlavec_p[icrd][0], 2.0) + + std::pow(system->rlavec_p[icrd][1], 2.0) + + std::pow(system->rlavec_p[icrd][2], 2.0)); + + rotvec(e_lavec, system->lavec_p[icrd], epsilon_inv); + lavec_enorm = std::sqrt(system->lavec_p[icrd][0] * e_lavec[0] + + system->lavec_p[icrd][1] * e_lavec[1] + + system->lavec_p[icrd][2] * e_lavec[2]); + + rotvec(e_rlavec, system->rlavec_p[icrd], epsilon); + rlavec_enorm = std::sqrt(system->rlavec_p[icrd][0] * e_rlavec[0] + + system->rlavec_p[icrd][1] * e_rlavec[1] + + system->rlavec_p[icrd][2] * e_rlavec[2]); + + if (lavec_enorm < lavec_min[0] || icrd == 0) { + lavec_min[0] = lavec_enorm; + lavec_min[1] = lavec_norm[icrd]; + } + if (rlavec_enorm < rlavec_min[0] || icrd == 0) { + rlavec_min[0] = rlavec_enorm; + rlavec_min[1] = rlavec_norm[icrd]; + } + } + + Lmax = std::sqrt(2.0 * p / (lavec_min[0] * rlavec_min[0] * std::pow(rate_ab, 1.0 / 3.0))) * lavec_min[1]; + Gmax = std::sqrt(2.0 * p / (lavec_min[0] * rlavec_min[0]) * std::pow(rate_ab, 1.0 / 3.0)) * rlavec_min[1]; + lambda = std::sqrt(rlavec_min[0] / (2.0 * lavec_min[0]) * std::pow(rate_ab, 1.0 / 3.0)); + + for (icrd = 0; icrd < 3; ++icrd) { + nl[icrd] = static_cast(Lmax / lavec_norm[icrd]) + 1; + ng[icrd] = static_cast(Gmax / rlavec_norm[icrd]) + 1; + } + num_l = (2 * nl[0] + 1) * (2 * nl[1] + 1) * (2 * nl[2] + 1); + num_g = (2 * ng[0] + 1) * (2 * ng[1] + 1) * (2 * ng[2] + 1); + + det_epsilon = epsilon[0][0] * (epsilon[1][1] * epsilon[2][2] - epsilon[1][2] * epsilon[2][1]) + - epsilon[0][1] * (epsilon[1][0] * epsilon[2][2] - epsilon[1][2] * epsilon[2][0]) + + epsilon[0][2] * (epsilon[1][0] * epsilon[2][1] - epsilon[1][1] * epsilon[2][0]); + + if (mympi->my_rank == 0) { + + std::cout << " Inverse dielectric tensor : " << std::endl; + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + std::cout << std::setw(15) << epsilon_inv[i][j]; + } + std::cout << std::endl; + } + std::cout << std::endl; + + std::cout << " Determinant of epsilon: " << std::setw(15) << det_epsilon + << std::endl << std::endl; + + std::cout << " Parameters for the Ewald summation :" << std::endl; + std::cout << " - Force constant" << std::endl; + std::cout << " Lambda : " << std::setw(15) << lambda_sub << std::endl; + std::cout << " Lmax : " << std::setw(15) << Lmax_sub << std::endl; + std::cout << " Gmax : " << std::setw(15) << Gmax_sub << std::endl; + std::cout << " Maximum number of real-space cells : " + << std::setw(3) << nl_sub[0] << "x" << std::setw(3) << nl_sub[1] << "x" << std::setw(3) << nl_sub[2] << std::endl; + std::cout << " Maximum number of reciprocal cells : " + << std::setw(3) << ng_sub[0] << "x" << std::setw(3) << ng_sub[1] << "x" << std::setw(3) << ng_sub[2] << std::endl; + std::cout << std::endl; + std::cout << " - Dynamical matrix" << std::endl; + std::cout << " Lambda : " << std::setw(15) << lambda << std::endl; + std::cout << " Lmax : " << std::setw(15) << Lmax << std::endl; + std::cout << " Gmax : " << std::setw(15) << Gmax << std::endl; + std::cout << " Maximum number of real-space cells : " + << std::setw(3) << nl[0] << "x" << std::setw(3) << nl[1] << "x" << std::setw(3) << nl[2] << std::endl; + std::cout << " Maximum number of reciprocal cells : " + << std::setw(3) << ng[0] << "x" << std::setw(3) << ng[1] << "x" << std::setw(3) << ng[2] << std::endl; + std::cout << std::endl; + } +} + + +void Ewald::prepare_G() +{ + // Accumulate reciprocal lattice vectors + + int ix, iy, iz; + double g_tmp[3], gnorm; + + G_vector_sub.clear(); + G_vector.clear(); + + for (ix = -ng_sub[0]; ix <= ng_sub[0]; ++ix) { + for (iy = -ng_sub[1]; iy <= ng_sub[1]; ++iy) { + for (iz = -ng_sub[2]; iz <= ng_sub[2]; ++iz) { + if (ix == 0 && iy == 0 && iz == 0) continue; + g_tmp[0] = static_cast(ix); + g_tmp[1] = static_cast(iy); + g_tmp[2] = static_cast(iz); + rotvec(g_tmp, g_tmp, system->rlavec_s, 'T'); + gnorm = std::sqrt(g_tmp[0] * g_tmp[0] + g_tmp[1] * g_tmp[1] + g_tmp[2] * g_tmp[2]); + if (gnorm <= Gmax_sub) { + G_vector_sub.push_back(Gvecs(g_tmp)); + } + } + } + } + + for (ix = -ng[0]; ix <= ng[0]; ++ix) { + for (iy = -ng[1]; iy <= ng[1]; ++iy) { + for (iz = -ng[2]; iz <= ng[2]; ++iz) { + if (ix == 0 && iy == 0 && iz == 0) continue; + g_tmp[0] = static_cast(ix); + g_tmp[1] = static_cast(iy); + g_tmp[2] = static_cast(iz); + rotvec(g_tmp, g_tmp, system->rlavec_p, 'T'); + gnorm = std::sqrt(g_tmp[0] * g_tmp[0] + g_tmp[1] * g_tmp[1] + g_tmp[2] * g_tmp[2]); + if (gnorm <= Gmax) { + G_vector.push_back(Gvecs(g_tmp)); + } + } + } + } +} + + +void Ewald::get_pairs_of_minimum_distance(const int nat, const int nsize[3], double **xf) +{ + // Get pairs and multiplicities + + int icell = 0, ncell; + int iat, jat; + int icrd; + int isize, jsize, ksize; + double dist_tmp, dist_hold; + double ***xcrd; // fractional coordinate + + ncell = (2 * nsize[0] + 1) * (2 * nsize[1] + 1) * (2 * nsize[2] + 1); + + memory->allocate(xcrd, ncell, nat, 3); + + for (iat = 0; iat < nat; ++iat) { + for (icrd = 0; icrd < 3; ++icrd) { + xcrd[0][iat][icrd] = xf[iat][icrd]; + } + rotvec(xcrd[0][iat], xcrd[0][iat], system->lavec_s); + } + + for (isize = -nsize[0]; isize <= nsize[0]; ++isize) { + for (jsize = -nsize[1]; jsize <= nsize[1]; ++jsize) { + for (ksize = -nsize[2]; ksize <= nsize[2]; ++ksize) { + if (isize == 0 && jsize == 0 && ksize == 0) continue; + ++icell; + for (iat = 0; iat < nat; ++iat) { + xcrd[icell][iat][0] = xf[iat][0] + static_cast(isize); + xcrd[icell][iat][1] = xf[iat][1] + static_cast(jsize); + xcrd[icell][iat][2] = xf[iat][2] + static_cast(ksize); + rotvec(xcrd[icell][iat], xcrd[icell][iat], system->lavec_s); + } + + } + } + } + + for (iat = 0; iat < nat; ++iat) { + for (jat = 0; jat < nat; ++jat) { + for (icell = 0; icell < ncell; ++icell) { + dist_tmp = std::sqrt(std::pow(xcrd[0][iat][0] - xcrd[icell][jat][0], 2.0) + + std::pow(xcrd[0][iat][1] - xcrd[icell][jat][1], 2.0) + + std::pow(xcrd[0][iat][2] - xcrd[icell][jat][2], 2.0)); + + distall_ewald[iat][jat].push_back(DistInfo(icell, dist_tmp)); + } + std::sort(distall_ewald[iat][jat].begin(), distall_ewald[iat][jat].end()); + } + } + + for (iat = 0; iat < nat; ++iat) { + for (jat = 0; jat < nat; ++jat) { + multiplicity[iat][jat] = 0; + + for (std::vector::iterator it = distall_ewald[iat][jat].begin(); + it != distall_ewald[iat][jat].end(); ++ it) { + if (it == distall_ewald[iat][jat].begin()) dist_hold = (*it).dist; + dist_tmp = (*it).dist; + if (std::abs(dist_tmp - dist_hold) < eps8) multiplicity[iat][jat] += 1; + } + + } + } + memory->deallocate(xcrd); +} + +void Ewald::compute_ewald_fcs() +{ + int i, j; + int iat, jat; + int icrd, jcrd; + int atm_s; + int nat = system->nat; + int natmin = system->natmin; + double **fcs_ewald; + double **fc_ewald_short, **fc_ewald_long; + double **fcs_total, **fcs_other; + std::string file_fcs_ewald = input->job_title + ".fc2_ewald"; + + if (mympi->my_rank == 0) { + std::cout << " Calculating long-range (dipole-dipole) FCs in the supercell ..."; + } + + memory->allocate(fcs_ewald, 3 * natmin, 3 * nat); + memory->allocate(fc_ewald_short, 3, 3); + memory->allocate(fc_ewald_long, 3, 3); + + for (iat = 0; iat < natmin; ++iat) { + atm_s = system->map_p2s[iat][0]; + for (jat = 0; jat < nat; ++jat) { + calc_short_term_ewald_fcs(atm_s, jat, fc_ewald_short); + calc_long_term_ewald_fcs(atm_s, jat, fc_ewald_long); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + fcs_ewald[3 * iat + icrd][3 * jat + jcrd] + = fc_ewald_short[icrd][jcrd] + fc_ewald_long[icrd][jcrd]; + } + } + } + } + + memory->deallocate(fc_ewald_short); + memory->deallocate(fc_ewald_long); + + + memory->allocate(fcs_total, 3 * natmin, 3 * nat); + memory->allocate(fcs_other, 3 * natmin, 3 * nat); + + for (i = 0; i < 3 * natmin; ++i) { + for (j = 0; j < 3 * nat; ++j) { + fcs_total[i][j] = 0.0; + } + } + + for (std::vector::const_iterator it = fcs_phonon->fc2_ext.begin(); + it != fcs_phonon->fc2_ext.end(); ++it) { + fcs_total[3 * (*it).atm1 + (*it).xyz1][3 * (*it).atm2 + (*it).xyz2] += (*it).fcs_val; + } + + for (i = 0; i < 3 * natmin; ++i) { + for (j = 0; j < 3 * nat; ++j) { + fcs_other[i][j] = fcs_total[i][j] - fcs_ewald[i][j]; + } + } + FcsClassExtent fcext_tmp; + int nmulti, icell; + + for (iat = 0; iat < natmin; ++iat) { + atm_s = system->map_p2s[iat][0]; + + for (icrd = 0; icrd < 3; ++icrd) { + for (jat = 0; jat < nat; ++jat) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + + fcext_tmp.atm1 = iat; + fcext_tmp.xyz1 = icrd; + fcext_tmp.atm2 = jat; + fcext_tmp.xyz2 = jcrd; + + nmulti = multiplicity[atm_s][jat]; + fcext_tmp.fcs_val = fcs_other[3 * iat + icrd][3 * jat + jcrd] / static_cast(nmulti); + + if (std::abs(fcext_tmp.fcs_val) > eps15) { + + for (icell = 0; icell < nmulti; ++icell) { + fcext_tmp.cell_s = distall_ewald[atm_s][jat][icell].cell; + fc2_without_dipole.push_back(fcext_tmp); + } + } + } + } + } + } + + + if (mympi->my_rank == 0) { + if (print_fc2_ewald) { + + std::ofstream ofs_fcs_ewald; + + ofs_fcs_ewald.open(file_fcs_ewald.c_str(), std::ios::out); + if (!ofs_fcs_ewald) error->exit("compute_ewald_fcs", "cannot open file PREFIX.fcs_ewald"); + + ofs_fcs_ewald << "# Harmonic force constants" << std::endl; + ofs_fcs_ewald << "# atom1, xyz1, atom2, xyz2, fc2 original, fc2 dipole-dipole, fc2_orig - fc2_dipole" << std::endl; + + for (iat = 0; iat < natmin; ++iat) { + for (icrd = 0; icrd < 3; ++icrd) { + for (jat = 0; jat < nat; ++jat) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + ofs_fcs_ewald << std::setw(5) << iat + 1; + ofs_fcs_ewald << std::setw(5) << icrd + 1; + ofs_fcs_ewald << std::setw(5) << jat + 1; + ofs_fcs_ewald << std::setw(5) << jcrd + 1; + ofs_fcs_ewald << std::setw(15) << fcs_total[3 * iat + icrd][3 * jat + jcrd]; + ofs_fcs_ewald << std::setw(15) << fcs_ewald[3 * iat + icrd][3 * jat + jcrd]; + ofs_fcs_ewald << std::setw(15) << fcs_other[3 * iat + icrd][3 * jat + jcrd]; + ofs_fcs_ewald << std::endl; + } + } + } + } + ofs_fcs_ewald.close(); + } + } + + memory->deallocate(fcs_ewald); + memory->deallocate(fcs_total); + memory->deallocate(fcs_other); + + if (mympi->my_rank == 0) { + std::cout << " done." << std::endl; + if (print_fc2_ewald) { + std::cout << std::endl; + std::cout << " FC2_EWALD = 1: Dipole-dipole and short-ranged components of harmonic " << std::endl; + std::cout << " force constants are printed in " << file_fcs_ewald << std::endl; + } + } +} + + +void Ewald::calc_short_term_ewald_fcs(int iat, int jat, double **fc_l_out) +{ + // Real lattice sum part for FCs + + int i; + int acrd, bcrd; + int icrd, jcrd; + int ikd, jkd, icell, jcell, kcell; + int kat, kkd; + double xnorm, tmp; + double x_tmp[3], trans[3]; + double **hmat_tmp; + double lambda_sub3 = std::pow(lambda_sub, 3.0); + + memory->allocate(hmat_tmp, 3, 3); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + fc_l_out[icrd][jcrd] = 0.0; + } + } + + ikd = system->map_s2p[iat].atom_num; + jkd = system->map_s2p[jat].atom_num; + + if (iat == jat) { + + for (icell = -nl_sub[0]; icell <= nl_sub[0]; ++icell) { + for (jcell = -nl_sub[1]; jcell <= nl_sub[1]; ++jcell) { + for (kcell = -nl_sub[2]; kcell <= nl_sub[2]; ++kcell) { + + if (icell == 0 && jcell == 0 && kcell == 0) { + + for (kat = 0; kat < system->nat; ++kat) { + + if (kat == iat) continue; + + kkd = system->map_s2p[kat].atom_num; + for (i = 0; i < 3; ++i) { + x_tmp[i] = system->xr_s[iat][i] - system->xr_s[kat][i]; + } + rotvec(x_tmp, x_tmp, system->lavec_s); + xnorm = std::sqrt(x_tmp[0] * x_tmp[0] + x_tmp[1] * x_tmp[1] + x_tmp[2] * x_tmp[2]); + + if (xnorm < Lmax_sub) { + calc_anisotropic_hmat(lambda_sub, x_tmp, hmat_tmp); + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += hmat_tmp[acrd][bcrd] + * (Born_charge[ikd][acrd][icrd] * Born_charge[kkd][bcrd][jcrd] + + Born_charge[jkd][acrd][jcrd] * Born_charge[kkd][bcrd][icrd]); + } + } + fc_l_out[icrd][jcrd] += tmp * lambda_sub3; + } + } + } + } + + } else { + + trans[0] = static_cast(icell); + trans[1] = static_cast(jcell); + trans[2] = static_cast(kcell); + rotvec(trans, trans, system->lavec_s); + + for (kat = 0; kat < system->nat; ++kat) { + kkd = system->map_s2p[kat].atom_num; + for (i = 0; i < 3; ++i) { + x_tmp[i] = system->xr_s[iat][i] - system->xr_s[kat][i]; + } + rotvec(x_tmp, x_tmp, system->lavec_s); + for (i = 0; i < 3; ++i) { + x_tmp[i] -= trans[i]; + } + xnorm = std::sqrt(x_tmp[0] * x_tmp[0] + x_tmp[1] * x_tmp[1] + x_tmp[2] * x_tmp[2]); + + if (xnorm < Lmax_sub) { + calc_anisotropic_hmat(lambda_sub, x_tmp, hmat_tmp); + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += hmat_tmp[acrd][bcrd] + * (Born_charge[ikd][acrd][icrd] * Born_charge[kkd][bcrd][jcrd] + + Born_charge[jkd][acrd][jcrd] * Born_charge[kkd][bcrd][icrd]); + } + } + fc_l_out[icrd][jcrd] += tmp * lambda_sub3; + } + } + } + } + + for (i = 0; i < 3; ++i) { + x_tmp[i] = system->xr_s[iat][i] - system->xr_s[jat][i]; + } + rotvec(x_tmp, x_tmp, system->lavec_s); + for (i = 0; i < 3; ++i) { + x_tmp[i] -= trans[i]; + } + xnorm = std::sqrt(x_tmp[0] * x_tmp[0] + x_tmp[1] * x_tmp[1] + x_tmp[2] * x_tmp[2]); + + if (xnorm < Lmax_sub) { + calc_anisotropic_hmat(lambda_sub, x_tmp, hmat_tmp); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += hmat_tmp[icrd][jcrd] + * Born_charge[ikd][acrd][icrd] * Born_charge[jkd][bcrd][jcrd]; + } + } + fc_l_out[icrd][jcrd] -= 2.0 * tmp * lambda_sub3; + } + } + } + } + } + } + } + + } else { + + // case of i != j + + for (icell = -nl_sub[0]; icell <= nl_sub[0]; ++icell) { + for (jcell = -nl_sub[1]; jcell <= nl_sub[1]; ++jcell) { + for (kcell = -nl_sub[2]; kcell <= nl_sub[2]; ++kcell) { + + trans[0] = static_cast(icell); + trans[1] = static_cast(jcell); + trans[2] = static_cast(kcell); + + for (i = 0; i < 3; ++i) { + x_tmp[i] = system->xr_s[iat][i] - system->xr_s[jat][i] - trans[i]; + } + rotvec(x_tmp, x_tmp, system->lavec_s); + xnorm = std::sqrt(x_tmp[0] * x_tmp[0] + x_tmp[1] * x_tmp[1] + x_tmp[2] * x_tmp[2]); + + if (xnorm < Lmax_sub) { + calc_anisotropic_hmat(lambda_sub, x_tmp, hmat_tmp); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += hmat_tmp[acrd][bcrd] + * Born_charge[ikd][acrd][icrd] * Born_charge[jkd][bcrd][jcrd]; + } + } + fc_l_out[icrd][jcrd] -= 2.0 * tmp * lambda_sub3; + } + } + } + + } + } + } + + } + + memory->deallocate(hmat_tmp); +} + + +void Ewald::calc_long_term_ewald_fcs(int iat, int jat, double **fc_g_out) +{ + // Reciprocal lattice sum part for FCs + + int i; + int icrd, jcrd; + int acrd, bcrd, kat, ikd, jkd, kkd; + double gnorm2; + double x_tmp[3], g_tmp[3], epsilon_gvector[3]; + double volume; + double common_tmp; + double factor; + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + fc_g_out[icrd][jcrd] = 0.0; + } + } + volume = system->volume(system->lavec_s[0], system->lavec_s[1], system->lavec_s[2]); + + ikd = system->map_s2p[iat].atom_num; + jkd = system->map_s2p[jat].atom_num; + + factor = 4.0 * pi / volume; + + if (iat == jat) { + + for (std::vector::iterator it = G_vector_sub.begin(); it != G_vector_sub.end(); ++it) { + for (i = 0; i < 3; ++i) g_tmp[i] = (*it).vec[i]; + rotvec(epsilon_gvector, g_tmp, epsilon); + gnorm2 = g_tmp[0] * epsilon_gvector[0] + + g_tmp[1] * epsilon_gvector[1] + + g_tmp[2] * epsilon_gvector[2]; + + for (kat = 0; kat < system->nat; ++kat) { + kkd = system->map_s2p[kat].atom_num; + + for (i = 0; i < 3; ++i) { + x_tmp[i] = system->xr_s[iat][i] - system->xr_s[kat][i]; + } + rotvec(x_tmp, x_tmp, system->lavec_s); + + common_tmp = factor * std::exp(-0.25 * gnorm2 / std::pow(lambda_sub, 2.0)) / gnorm2 + * std::cos(g_tmp[0] * x_tmp[0] + g_tmp[1] * x_tmp[1] + g_tmp[2] * x_tmp[2]); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + fc_g_out[icrd][jcrd] -= g_tmp[acrd] * g_tmp[bcrd] * common_tmp + * (Born_charge[ikd][acrd][icrd] * Born_charge[kkd][bcrd][jcrd] + + Born_charge[jkd][acrd][jcrd] * Born_charge[kkd][bcrd][icrd]); + } + } + } + } + } + } + } + + for (std::vector::iterator it = G_vector_sub.begin(); it != G_vector_sub.end(); ++it) { + for (i = 0; i < 3; ++i) g_tmp[i] = (*it).vec[i]; + rotvec(epsilon_gvector, g_tmp, epsilon); + gnorm2 = g_tmp[0] * epsilon_gvector[0] + + g_tmp[1] * epsilon_gvector[1] + + g_tmp[2] * epsilon_gvector[2]; + + for (i = 0; i < 3; ++i) { + x_tmp[i] = system->xr_s[iat][i] - system->xr_s[jat][i]; + } + rotvec(x_tmp, x_tmp, system->lavec_s); + + common_tmp = 2.0 * factor * std::exp(-0.25 * gnorm2 / std::pow(lambda_sub, 2.0)) / gnorm2 + * std::cos(g_tmp[0] * x_tmp[0] + g_tmp[1] * x_tmp[1] + g_tmp[2] * x_tmp[2]); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + fc_g_out[icrd][jcrd] += g_tmp[acrd] * g_tmp[bcrd] * common_tmp + * Born_charge[ikd][acrd][icrd] * Born_charge[jkd][bcrd][jcrd]; + } + } + } + } + } +} + + +void Ewald::add_longrange_matrix(double *xk_in, std::complex **dymat_k_out, int ik) +{ + // + // Calculate a Coulombic (dipole-dipole) dynamical matrix and confirm Hermiticity + // + int i, j; + int icrd, jcrd, iat, jat; + int natmin = system->natmin; + int neval = 3 * system->natmin; + double xk[3]; + std::complex tmat; + std::complex **dymat_tmp_l, **dymat_tmp_g; + + memory->allocate(dymat_tmp_l, 3, 3); + memory->allocate(dymat_tmp_g, 3, 3); + + rotvec(xk, xk_in, system->rlavec_p, 'T'); + + for (i = 0; i < neval; ++i) { + for (j = 0; j < neval; ++j) { + dymat_k_out[i][j] = std::complex(0.0, 0.0); + } + } + + for (iat = 0; iat < natmin; ++iat) { + for (jat = 0; jat < natmin; ++jat) { + calc_short_term_dynamical_matrix(iat, jat, xk, dymat_tmp_l); + calc_long_term_dynamical_matrix(iat, jat, xk, dymat_tmp_g, ik); + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + dymat_k_out[3 * iat + icrd][3 * jat + jcrd] = dymat_tmp_l[icrd][jcrd] + + dymat_tmp_g[icrd][jcrd]; + } + } + + } + } + memory->deallocate(dymat_tmp_l); + memory->deallocate(dymat_tmp_g); + + + // Check + std::complex check; + for (iat = 0; iat < natmin; ++iat) { + for (icrd = 0; icrd < 3; ++icrd) { + for (jat = 0; jat < natmin; ++jat) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + + // Hermiticity + check = dymat_k_out[3 * iat + icrd][3 * jat + jcrd] + - std::conj(dymat_k_out[3 * jat + jcrd][3 * iat + icrd]); + if (std::abs(check) > eps10) { + std::cout << std::endl; + error->exit("add_longrange_matrix", "Hermiticity of Dynamical matrix is broken."); + } + } + } + } + } +} + + +void Ewald::calc_short_term_dynamical_matrix(const int iat, const int jat, double *xk_in, + std::complex **mat_out) +{ + // Real lattice sum part for a dynamical matrix + + int i, j; + int icrd, jcrd, kat, acrd, bcrd; + int atm_s1, atm_s2, atm_s3; + int icell, jcell, kcell; + double mi, mj, xnorm, phase; + double x_tmp[3], trans[3]; + std::complex im(0.0, 1.0); + double **hmat_tmp; + double tmp; + double lambda3 = std::pow(lambda, 3.0); + + memory->allocate(hmat_tmp, 3, 3); + + // Substitute quantities into variables + atm_s1 = system->map_p2s[iat][0]; + atm_s2 = system->map_p2s[jat][0]; + mi = system->mass[atm_s1]; + mj = system->mass[atm_s2]; + + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + mat_out[i][j] = std::complex(0.0, 0.0); + } + } + + if (iat == jat) { + + for (icell = -nl[0]; icell <= nl[0]; ++icell) { + for (jcell = -nl[1]; jcell <= nl[1]; ++jcell) { + for (kcell = -nl[2]; kcell <= nl[2]; ++kcell) { + + trans[0] = static_cast(icell); + trans[1] = static_cast(jcell); + trans[2] = static_cast(kcell); + rotvec(trans, trans, system->lavec_p); + + // Lattice vector = 0 + if (icell == 0 && jcell == 0 && kcell == 0) { + + for (kat = 0; kat < system->natmin; ++kat) { + if (kat == iat) continue; + atm_s3 = system->map_p2s[kat][0]; + for (i = 0; i < 3; ++i) { + x_tmp[i] = system->xr_s[atm_s1][i] - system->xr_s[atm_s3][i]; + } + rotvec(x_tmp, x_tmp, system->lavec_s); + xnorm = std::sqrt(x_tmp[0] * x_tmp[0] + x_tmp[1] * x_tmp[1] + x_tmp[2] * x_tmp[2]); + + if (xnorm < Lmax) { + calc_anisotropic_hmat(lambda, x_tmp, hmat_tmp); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += hmat_tmp[acrd][bcrd] + * (Born_charge[iat][acrd][icrd] * Born_charge[kat][bcrd][jcrd] + + Born_charge[jat][acrd][jcrd] * Born_charge[kat][bcrd][icrd]); + } + } + mat_out[icrd][jcrd] += tmp * lambda3; + } + } + } + } + + } else { + + for (kat = 0; kat < system->natmin; ++kat) { + atm_s3 = system->map_p2s[kat][0]; + for (i = 0; i < 3; ++i) { + x_tmp[i] = system->xr_s[atm_s1][i] - system->xr_s[atm_s3][i]; + } + rotvec(x_tmp, x_tmp, system->lavec_s); + for (i = 0; i < 3; ++i) { + x_tmp[i] -= trans[i]; + } + xnorm = std::sqrt(x_tmp[0] * x_tmp[0] + x_tmp[1] * x_tmp[1] + x_tmp[2] * x_tmp[2]); + + if (xnorm < Lmax) { + calc_anisotropic_hmat(lambda, x_tmp, hmat_tmp); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += hmat_tmp[acrd][bcrd] + * (Born_charge[iat][acrd][icrd] * Born_charge[kat][bcrd][jcrd] + + Born_charge[jat][acrd][jcrd] * Born_charge[kat][bcrd][icrd]); + } + } + mat_out[icrd][jcrd] += tmp * lambda3; + } + } + } + } + + for (i = 0; i < 3; ++i) { + x_tmp[i] = system->xr_s[atm_s1][i] - system->xr_s[atm_s2][i]; + } + rotvec(x_tmp, x_tmp, system->lavec_s); + for (i = 0; i < 3; ++i) { + x_tmp[i] -= trans[i]; + } + xnorm = std::sqrt(x_tmp[0] * x_tmp[0] + x_tmp[1] * x_tmp[1] + x_tmp[2] * x_tmp[2]); + + if (xnorm < Lmax) { + calc_anisotropic_hmat(lambda, x_tmp, hmat_tmp); + + phase = xk_in[0] * trans[0] + xk_in[1] * trans[1] + xk_in[2] * trans[2]; + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += hmat_tmp[acrd][bcrd] + * Born_charge[iat][acrd][icrd] * Born_charge[jat][bcrd][jcrd]; + } + } + mat_out[icrd][jcrd] -= 2.0 * tmp * lambda3 * std::exp(im * phase); + + } + } + } + + } + } + } + } + + + } else { + + for (icell = -nl[0]; icell <= nl[0]; ++icell) { + for (jcell = -nl[1]; jcell <= nl[1]; ++jcell) { + for (kcell = -nl[2]; kcell <= nl[2]; ++kcell) { + + trans[0] = static_cast(icell); + trans[1] = static_cast(jcell); + trans[2] = static_cast(kcell); + rotvec(trans, trans, system->lavec_p); + + for (i = 0; i < 3; ++i) { + x_tmp[i] = system->xr_s[atm_s1][i] - system->xr_s[atm_s2][i]; + } + rotvec(x_tmp, x_tmp, system->lavec_s); + for (i = 0; i < 3; ++i) { + x_tmp[i] -= trans[i]; + } + xnorm = std::sqrt(x_tmp[0] * x_tmp[0] + x_tmp[1] * x_tmp[1] + x_tmp[2] * x_tmp[2]); + + if (xnorm < Lmax) { + calc_anisotropic_hmat(lambda, x_tmp, hmat_tmp); + phase = xk_in[0] * trans[0] + xk_in[1] * trans[1] + xk_in[2] * trans[2]; + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += hmat_tmp[acrd][bcrd] + * Born_charge[iat][acrd][icrd] * Born_charge[jat][bcrd][jcrd]; + } + } + mat_out[icrd][jcrd] -= 2.0 * tmp * lambda3 * std::exp(im * phase); + } + } + } + + } + } + } + + } + + memory->deallocate(hmat_tmp); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + mat_out[icrd][jcrd] /= std::sqrt(mi * mj); + } + } +} + + +void Ewald::calc_long_term_dynamical_matrix(const int iat, const int jat, double *xk_in, + std::complex **mat_out, const int ik) +{ + // Real lattice sum part for a dynamical matrix + + int i, j, kat; + int icrd, jcrd, acrd, bcrd; + int l, atm_s1, atm_s2, atm_s3; + double mi, mj, vol_p, kd, phase; + double vec[3], e_kvec[3]; + std::complex im(0.0, 1.0); + std::complex exp_phase; + double tmp; + + atm_s1 = system->map_p2s[iat][0]; + atm_s2 = system->map_p2s[jat][0]; + mi = system->mass[atm_s1]; + mj = system->mass[atm_s2]; + vol_p = system->volume_p; + for (i = 0; i < 3; ++i) { + vec[i] = system->xr_s[atm_s1][i] - system->xr_s[atm_s2][i]; + } + rotvec(vec, vec, system->lavec_s); + phase = xk_in[0] * vec[0] + xk_in[1] * vec[1] + xk_in[2] * vec[2]; + rotvec(e_kvec, xk_in, epsilon); + + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + mat_out[i][j] = std::complex(0.0, 0.0); + } + } + kd = xk_in[0] * e_kvec[0] + xk_in[1] * e_kvec[1] + xk_in[2] * e_kvec[2]; + + exp_phase = std::exp(im * phase); + + if (std::sqrt(kd) > eps10) { + + // constant analytic term + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += xk_in[acrd] * xk_in[bcrd] + * Born_charge[iat][acrd][icrd] * Born_charge[jat][bcrd][jcrd]; + } + } + mat_out[icrd][jcrd] += 2.0 * tmp / kd * exp_phase + * std::exp(-0.25 * kd / std::pow(lambda, 2.0)); + } + } + + } else { + + // Treat non-analytic term + + double norm, kdirec[3], e_kdirec[3]; + for (i = 0; i < 3; ++i) kdirec[i] = kpoint->kvec_na[ik][i]; + rotvec(e_kdirec, kdirec, epsilon); + norm = kdirec[0] * e_kdirec[0] + kdirec[1] * e_kdirec[1] + kdirec[2] * e_kdirec[2]; + + if (norm > eps) { + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += kdirec[acrd] * kdirec[bcrd] + * Born_charge[iat][acrd][icrd] * Born_charge[jat][bcrd][jcrd]; + } + } + mat_out[icrd][jcrd] += 2.0 * tmp / norm * exp_phase; + } + } + } + } + + + // Reciprocal sum + double gd, gkd, phase_g1, phase_g2; + double g[3], gk[3], vecl[3], g_tmp[3], gk_tmp[3]; + double common; + std::complex g_test; + + for (std::vector::iterator it = G_vector.begin(); it != G_vector.end(); ++it) { + for (l = 0; l < 3; ++l) { + g[l] = (*it).vec[l]; + gk[l] = g[l] + xk_in[l]; + } + + if (iat == jat) { + + rotvec(g_tmp, g, epsilon); + gd = g[0] * g_tmp[0] + g[1] * g_tmp[1] + g[2] * g_tmp[2]; + common = std::exp(-0.25 * gd / std::pow(lambda, 2.0)) / gd; + + for (kat = 0; kat < system->natmin; ++kat) { + atm_s3 = system->map_p2s[kat][0]; + + for (i = 0; i < 3; ++i) { + vecl[i] = system->xr_s[atm_s1][i] - system->xr_s[atm_s3][i]; + } + rotvec(vecl, vecl, system->lavec_s); + phase_g1 = g[0] * vecl[0] + g[1] * vecl[1] + g[2] * vecl[2]; + exp_phase = std::exp(im * phase_g1); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += g[acrd] * g[bcrd] + * (Born_charge[iat][acrd][icrd] * Born_charge[kat][bcrd][jcrd] + + Born_charge[jat][acrd][jcrd] * Born_charge[kat][bcrd][icrd]); + } + } + mat_out[icrd][jcrd] -= tmp * common * exp_phase; + } + } + } + } + + rotvec(gk_tmp, gk, epsilon); + gkd = gk[0] * gk_tmp[0] + gk[1] * gk_tmp[1] + gk[2] * gk_tmp[2]; + phase_g2 = gk[0] * vec[0] + gk[1] * vec[1] + gk[2] * vec[2]; + + common = 2.0 * std::exp(-0.25 * gkd / std::pow(lambda, 2.0)) / gkd; + exp_phase = std::exp(im * phase_g2); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + tmp = 0.0; + + for (acrd = 0; acrd < 3; ++acrd) { + for (bcrd = 0; bcrd < 3; ++bcrd) { + tmp += gk[acrd] * gk[bcrd] + * Born_charge[iat][acrd][icrd] * Born_charge[jat][bcrd][jcrd]; + } + } + mat_out[icrd][jcrd] += tmp * common * exp_phase; + } + } + } + + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + mat_out[i][j] *= 4.0 * pi / (vol_p * std::sqrt(mi * mj)); + } + } +} + + +void Ewald::calc_anisotropic_hmat(double lambda_in, double *x, double **hmat_out) +{ + int i; + int icrd, jcrd; + double yd, yd_inv, yd2, yd2_inv, common_tmp[2]; + double x_tmp[3], y_tmp[3]; + double erfc_y, exp_y2, two_over_sqrtpi; + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + hmat_out[icrd][jcrd] = 0.0; + } + } + + for (i = 0; i < 3; ++i) { + y_tmp[i] = x[i] * lambda_in; + } + + rotvec(x_tmp, y_tmp, epsilon_inv); + + yd = std::sqrt(x_tmp[0] * y_tmp[0] + x_tmp[1] * y_tmp[1] + x_tmp[2] * y_tmp[2]); + if (yd == 0.0) { + error->exit("ewald->calc_hmat", "components of hmat diverge."); + } + yd_inv = 1.0 / yd; + yd2 = std::pow(yd, 2.0); + yd2_inv = yd_inv * yd_inv; + erfc_y = boost::math::erfc(yd); + exp_y2 = std::exp(-yd2); + two_over_sqrtpi = 2.0 / std::sqrt(pi); + + common_tmp[0] = (3.0 * yd_inv * yd2_inv * erfc_y + two_over_sqrtpi * (3.0 * yd2_inv + 2.0) * exp_y2) * yd2_inv / std::sqrt(det_epsilon); + common_tmp[1] = (yd_inv * yd2_inv * erfc_y + two_over_sqrtpi * yd2_inv * exp_y2) / std::sqrt(det_epsilon); + + for (icrd = 0; icrd < 3; ++icrd) { + for (jcrd = 0; jcrd < 3; ++jcrd) { + hmat_out[icrd][jcrd] = x_tmp[icrd] * x_tmp[jcrd] * common_tmp[0] + - epsilon_inv[icrd][jcrd] * common_tmp[1]; + } + } +} + diff --git a/anphon/ewald.h b/anphon/ewald.h new file mode 100644 index 00000000..8cb91b89 --- /dev/null +++ b/anphon/ewald.h @@ -0,0 +1,117 @@ +/* + ewald.h + + Copyright (c) 2015 Tatsuro Nishimoto + + This file is distributed under the terms of the MIT license. + Please see the file 'LICENCE.txt' in the root directory + or http://opensource.org/licenses/mit-license.php for information. +*/ + +#pragma once + +#include "pointers.h" +#include +#include +#include +#include "system.h" +#include "fcs_phonon.h" + + +namespace PHON_NS +{ + class Gvecs + { + public: + double vec[3]; + + Gvecs(); + + Gvecs(const double *arr) + { + for (unsigned int i = 0; i < 3; ++i) { + vec[i] = arr[i]; + } + }; + }; + + class DistInfo + { + public: + int cell; + double dist; + + DistInfo(); + + DistInfo(const int n, const double d) + { + cell = n; + dist = d; + } + + DistInfo(const DistInfo &obj) + { + cell = obj.cell; + dist = obj.dist; + } + }; + + inline bool operator<(const DistInfo a, const DistInfo b) + { + return a.dist < b.dist; + } + + + class Ewald: protected Pointers + { + public: + Ewald(class PHON *); + ~Ewald(); + + bool is_longrange, print_fc2_ewald; + std::string file_longrange; + double prec_ewald; + double rate_ab; + + int **multiplicity; + double epsilon[3][3], epsilon_inv[3][3]; + double det_epsilon; + double ***Born_charge; + + std::vector fc2_without_dipole; + + void init(); + void add_longrange_matrix(double *, std::complex **, int); + + private: + + std::vector G_vector_sub; + double lambda_sub; + double Gmax_sub, Lmax_sub; + int nl_sub[3], ng_sub[3], num_l_sub, num_g_sub; + + std::vector G_vector; + double lambda; + double Gmax, Lmax; + int nl[3], ng[3], num_l, num_g; + + std::vector **distall_ewald; + + void prepare_Ewald(const double [3][3]); + void prepare_G(); + void compute_ewald_fcs(); + void get_pairs_of_minimum_distance(const int, const int [3], double **); + + void calc_longrange_fcs(int, int, int, int, int, double *); + void calc_short_term_ewald_fcs(const int, const int, double **); + void calc_long_term_ewald_fcs(int, int, double **); + + void calc_short_term_dynamical_matrix(const int, const int, + double *, std::complex **); + void calc_long_term_dynamical_matrix(const int, const int, + double *, std::complex **, const int); + + void calc_anisotropic_hmat(double, double *, double **); + }; +} + diff --git a/anphon/parsephon.cpp b/anphon/parsephon.cpp index 3b3f2f71..0a67b233 100644 --- a/anphon/parsephon.cpp +++ b/anphon/parsephon.cpp @@ -35,6 +35,7 @@ #include "phonon_velocity.h" #include "integration.h" #include "scph.h" +#include "ewald.h" #include #include @@ -104,6 +105,7 @@ void Input::parse_general_vars() double emin, emax, delta_e; double tolerance, tolerance_scph; double mixalpha; + double prec_ewald; bool printsymmetry; bool restart, restart_scph; bool sym_time_reversal, use_triplet_symmetry; @@ -203,6 +205,8 @@ void Input::parse_general_vars() sym_time_reversal = false; use_triplet_symmetry = true; + prec_ewald = 1.0e-12; + // if file_result exists in the current directory, // restart mode will be automatically turned on. @@ -274,6 +278,22 @@ void Input::parse_general_vars() assign_val(lower_temp, "LOWER_TEMP", general_var_dict); assign_val(warm_start, "WARMSTART", general_var_dict); + // Inserted part + if (nonanalytic == 3) { + assign_val(prec_ewald, "PREC_EWALD", general_var_dict); + if (prec_ewald <= 0.0 || prec_ewald >= 1.0) { + error->exit("parse_general_vars", + "PREC_EWALD should be a small positive value."); + } + ewald->is_longrange = 1; + ewald->file_longrange = boost::lexical_cast(general_var_dict["BORNINFO"]); + ewald->prec_ewald = prec_ewald; + ewald->rate_ab = 6.0 / pi; + + } else { + ewald->is_longrange = 0; + } + // Inserted part end str_tmp = general_var_dict["KMESH_SCPH"]; @@ -322,9 +342,8 @@ void Input::parse_general_vars() } } - if (nonanalytic > 2) { - error->exit("parse_general_vars", - "NONANALYTIC should be 0, 1, or 2."); + if (nonanalytic > 3) { + error->exit("parse_general_vars", "NONANALYTIC-tag can take 0, 1, 2, or 3."); } // Copy the values to appropriate classes. @@ -400,7 +419,7 @@ void Input::parse_analysis_vars(const bool use_default_values) std::string str_allowed_list = "PRINTEVEC PRINTXSF PRINTVEL QUARTIC KS_INPUT ATOMPROJ REALPART \ ISOTOPE ISOFACT FSTATE_W FSTATE_K PRINTMSD PDOS TDOS GRUNEISEN NEWFCS DELTA_A \ - ANIME ANIME_CELLSIZE ANIME_FORMAT SPS PRINTV3 PRINTPR KAPPA_SPEC \ + ANIME ANIME_CELLSIZE ANIME_FORMAT SPS PRINTV3 PRINTPR FC2_EWALD KAPPA_SPEC \ SELF_W"; bool fstate_omega, fstate_k; @@ -410,6 +429,7 @@ void Input::parse_analysis_vars(const bool use_default_values) bool two_phonon_dos; bool print_xsf, print_anime; bool print_V3, participation_ratio; + bool print_fc2_ewald; bool print_self_consistent_fc2; bool bubble_omega; @@ -455,6 +475,7 @@ void Input::parse_analysis_vars(const bool use_default_values) calculate_kappa_spec = 0; + print_fc2_ewald = false; print_self_consistent_fc2 = false; @@ -487,6 +508,7 @@ void Input::parse_analysis_vars(const bool use_default_values) assign_val(print_xsf, "PRINTXSF", analysis_var_dict); assign_val(print_V3, "PRINTV3", analysis_var_dict); assign_val(participation_ratio, "PRINTPR", analysis_var_dict); + assign_val(print_fc2_ewald, "FC2_EWALD", analysis_var_dict); if (analysis_var_dict.find("ANIME") == analysis_var_dict.end()) { print_anime = false; @@ -587,6 +609,8 @@ void Input::parse_analysis_vars(const bool use_default_values) gruneisen->print_newfcs = print_newfcs; gruneisen->delta_a = delta_a; + ewald->print_fc2_ewald = print_fc2_ewald; + if (include_isotope) { memory->allocate(isotope->isotope_factor, system->nkd); for (i = 0; i < system->nkd; ++i) { diff --git a/anphon/phonons.cpp b/anphon/phonons.cpp index b6e03a50..b1ba2d1e 100644 --- a/anphon/phonons.cpp +++ b/anphon/phonons.cpp @@ -33,6 +33,7 @@ #include "selfenergy.h" #include "version.h" #include "scph.h" +#include "ewald.h" #ifdef _OPENMP #include @@ -122,6 +123,7 @@ void PHON::create_pointers() gruneisen = new Gruneisen(this); isotope = new Isotope(this); scph = new Scph(this); + ewald = new Ewald(this); } void PHON::destroy_pointers() @@ -145,6 +147,7 @@ void PHON::destroy_pointers() delete gruneisen; delete isotope; delete scph; + delete ewald; } void PHON::setup_base() @@ -155,6 +158,7 @@ void PHON::setup_base() fcs_phonon->setup(mode); dynamical->setup_dynamical(mode); dos->setup(); + ewald->init(); if (mympi->my_rank == 0) { std::cout << " Now, move on to phonon calculations." << std::endl; } @@ -299,3 +303,4 @@ void PHON::execute_self_consistent_phonon() scph->finish_scph(); } + diff --git a/anphon/phonons.h b/anphon/phonons.h index ea43e69e..0ca51581 100644 --- a/anphon/phonons.h +++ b/anphon/phonons.h @@ -47,6 +47,7 @@ namespace PHON_NS class MyMPI *mympi; class Isotope *isotope; class Scph *scph; + class Ewald *ewald; void create_pointers(); void destroy_pointers(); diff --git a/anphon/pointers.h b/anphon/pointers.h index 3b3fe932..ac2946ca 100644 --- a/anphon/pointers.h +++ b/anphon/pointers.h @@ -39,6 +39,7 @@ namespace PHON_NS mympi(ptr->mympi), isotope(ptr->isotope), scph(ptr->scph), + ewald(ptr->ewald), timer(ptr->timer) {} virtual ~Pointers() {} @@ -65,6 +66,7 @@ namespace PHON_NS MyMPI *&mympi; Isotope *&isotope; Scph *&scph; + Ewald *&ewald; Timer *&timer; }; } From fb27219de5fef97bdcb3afc92f5ba3a0577e2e58 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 2 Nov 2017 20:36:31 +0900 Subject: [PATCH 43/81] Refactor the code --- anphon/anphon.vcxproj | 4 + anphon/anphon.vcxproj.filters | 12 +++ anphon/conductivity.cpp | 2 +- anphon/conductivity.h | 1 - anphon/dynamical.h | 29 ++++--- anphon/error.cpp | 9 +- anphon/error.h | 1 - anphon/ewald.cpp | 5 +- anphon/ewald.h | 1 - anphon/fcs_phonon.cpp | 123 +++++++++++++-------------- anphon/fcs_phonon.h | 13 ++- anphon/gruneisen.cpp | 32 +++---- anphon/gruneisen.h | 5 +- anphon/integration.cpp | 10 ++- anphon/integration.h | 3 +- anphon/isotope.cpp | 4 +- anphon/isotope.h | 1 - anphon/kpoint.cpp | 8 +- anphon/kpoint.h | 10 +-- anphon/main.cpp | 1 - anphon/memory.cpp | 9 +- anphon/memory.h | 1 - anphon/mpi_common.cpp | 5 +- anphon/mpi_common.h | 1 - anphon/parsephon.cpp | 86 +++++++++---------- anphon/parsephon.h | 1 - anphon/phonon_dos.cpp | 13 +-- anphon/phonon_dos.h | 9 +- anphon/phonon_velocity.cpp | 16 ++-- anphon/phonons.cpp | 2 - anphon/phonons.h | 1 - anphon/relaxation.cpp | 12 +-- anphon/scph.cpp | 76 +++++++++-------- anphon/selfenergy.cpp | 5 +- anphon/selfenergy.h | 1 - anphon/symmetry_core.cpp | 12 +-- anphon/symmetry_core.h | 1 - anphon/system.cpp | 154 +++++++++++++++++----------------- anphon/thermodynamics.cpp | 4 +- anphon/thermodynamics.h | 1 - anphon/timer.cpp | 5 +- anphon/timer.h | 1 - anphon/write_phonons.cpp | 6 +- anphon/write_phonons.h | 1 - 44 files changed, 366 insertions(+), 331 deletions(-) diff --git a/anphon/anphon.vcxproj b/anphon/anphon.vcxproj index c886c63b..4390d6a1 100644 --- a/anphon/anphon.vcxproj +++ b/anphon/anphon.vcxproj @@ -81,6 +81,7 @@ + @@ -94,6 +95,7 @@ + @@ -105,6 +107,7 @@ + @@ -118,6 +121,7 @@ + diff --git a/anphon/anphon.vcxproj.filters b/anphon/anphon.vcxproj.filters index 2cd6056e..0bc93f01 100644 --- a/anphon/anphon.vcxproj.filters +++ b/anphon/anphon.vcxproj.filters @@ -81,6 +81,12 @@ ソース ファイル + + ソース ファイル + + + ソース ファイル + @@ -149,5 +155,11 @@ ヘッダー ファイル + + ヘッダー ファイル + + + ヘッダー ファイル + \ No newline at end of file diff --git a/anphon/conductivity.cpp b/anphon/conductivity.cpp index e42f51d5..1454b274 100644 --- a/anphon/conductivity.cpp +++ b/anphon/conductivity.cpp @@ -220,7 +220,7 @@ void Conductivity::calc_anharmonic_imagself() unsigned int icount = 0; - for (std::set::iterator it = vks_job.begin(); it != vks_job.end(); ++it) { + for (auto it = vks_job.begin(); it != vks_job.end(); ++it) { if (icount % mympi->nprocs == mympi->my_rank) { vks_l.push_back(*it); } diff --git a/anphon/conductivity.h b/anphon/conductivity.h index fe2c52b9..c5d5307b 100644 --- a/anphon/conductivity.h +++ b/anphon/conductivity.h @@ -53,4 +53,3 @@ namespace PHON_NS const int); }; } - diff --git a/anphon/dynamical.h b/anphon/dynamical.h index f396025e..9d17fc6f 100644 --- a/anphon/dynamical.h +++ b/anphon/dynamical.h @@ -68,11 +68,11 @@ namespace PHON_NS std::vector, double *, std::complex **, bool); void modify_eigenvectors(); - void eval_k_ewald(double *, double *, - std::vector, - double *, std::complex **, bool, - const int); - + void eval_k_ewald(double *, double *, + std::vector, + double *, std::complex **, bool, + const int); + double fold(double); double freq(const double); @@ -82,22 +82,22 @@ namespace PHON_NS double ***); void calc_analytic_k(double *, - std::vector, - std::complex **); + std::vector, + std::complex **); void calc_nonanalytic_k(double *, double *, - std::complex **); + std::complex **); void calc_nonanalytic_k2(double *, double *, - std::vector, - std::complex **); + std::vector, + std::complex **); - void calc_analytic_k_ewald(double *, - std::vector, - std::complex **); + void calc_analytic_k_ewald(double *, + std::vector, + std::complex **); private: void load_born(); - + void prepare_mindist_list(std::vector **); void calc_atomic_participation_ratio(std::complex *, double *); double distance(double *, double *); @@ -120,4 +120,3 @@ namespace PHON_NS std::complex *beta, std::complex *c, int *ldc); } } - diff --git a/anphon/error.cpp b/anphon/error.cpp index c47771cd..ab4094d8 100644 --- a/anphon/error.cpp +++ b/anphon/error.cpp @@ -16,9 +16,13 @@ using namespace PHON_NS; -Error::Error(PHON *phon): Pointers(phon) {} +Error::Error(PHON *phon): Pointers(phon) +{ +} -Error::~Error() {} +Error::~Error() +{ +} void Error::warn(const char *file, const char *message) { @@ -50,4 +54,3 @@ void Error::exit(const char *file, const char *message, const char *info) std::cout << "ERROR in " << file << " MESSAGE: " << message << info << std::endl; std::exit(EXIT_FAILURE); } - diff --git a/anphon/error.h b/anphon/error.h index 6f0a8bdf..2e0d45db 100644 --- a/anphon/error.h +++ b/anphon/error.h @@ -28,4 +28,3 @@ namespace PHON_NS void exit(const char *, const char *, const char *); }; } - diff --git a/anphon/ewald.cpp b/anphon/ewald.cpp index c3b6ad4a..804413b4 100644 --- a/anphon/ewald.cpp +++ b/anphon/ewald.cpp @@ -30,7 +30,9 @@ using namespace PHON_NS; -Ewald::Ewald(PHON *phon): Pointers(phon) {} +Ewald::Ewald(PHON *phon): Pointers(phon) +{ +} Ewald::~Ewald() { @@ -1181,4 +1183,3 @@ void Ewald::calc_anisotropic_hmat(double lambda_in, double *x, double **hmat_out } } } - diff --git a/anphon/ewald.h b/anphon/ewald.h index 8cb91b89..e2335214 100644 --- a/anphon/ewald.h +++ b/anphon/ewald.h @@ -114,4 +114,3 @@ namespace PHON_NS void calc_anisotropic_hmat(double, double *, double **); }; } - diff --git a/anphon/fcs_phonon.cpp b/anphon/fcs_phonon.cpp index 2ba507f7..31e72f1e 100644 --- a/anphon/fcs_phonon.cpp +++ b/anphon/fcs_phonon.cpp @@ -32,7 +32,9 @@ or http://opensource.org/licenses/mit-license.php for information. using namespace PHON_NS; -Fcs_phonon::Fcs_phonon(PHON *phon): Pointers(phon) {} +Fcs_phonon::Fcs_phonon(PHON *phon): Pointers(phon) +{ +} Fcs_phonon::~Fcs_phonon() { @@ -153,30 +155,30 @@ void Fcs_phonon::load_fc2_xml() fc2_ext.clear(); BOOST_FOREACH (const ptree::value_type& child_, pt.get_child("Data.ForceConstants.HARMONIC")) { - const ptree &child = child_.second; - const std::string str_p1 = child.get(".pair1"); - const std::string str_p2 = child.get(".pair2"); + const ptree &child = child_.second; + const std::string str_p1 = child.get(".pair1"); + const std::string str_p2 = child.get(".pair2"); - ss1.str(""); - ss2.str(""); - ss1.clear(); - ss2.clear(); + ss1.str(""); + ss2.str(""); + ss1.clear(); + ss2.clear(); - ss1 << str_p1; - ss2 << str_p2; + ss1 << str_p1; + ss2 << str_p2; - ss1 >> atm1 >> xyz1; - ss2 >> atm2 >> xyz2 >> cell_s; + ss1 >> atm1 >> xyz1; + ss2 >> atm2 >> xyz2 >> cell_s; - fcext_tmp.atm1 = atm1 - 1; - fcext_tmp.xyz1 = xyz1 - 1; - fcext_tmp.atm2 = atm2 - 1; - fcext_tmp.xyz2 = xyz2 - 1; - fcext_tmp.cell_s = cell_s - 1; - fcext_tmp.fcs_val = boost::lexical_cast(child.data()); + fcext_tmp.atm1 = atm1 - 1; + fcext_tmp.xyz1 = xyz1 - 1; + fcext_tmp.atm2 = atm2 - 1; + fcext_tmp.xyz2 = xyz2 - 1; + fcext_tmp.cell_s = cell_s - 1; + fcext_tmp.fcs_val = boost::lexical_cast(child.data()); - fc2_ext.push_back(fcext_tmp); - } + fc2_ext.push_back(fcext_tmp); + } } void Fcs_phonon::load_fcs_xml() @@ -226,63 +228,63 @@ void Fcs_phonon::load_fcs_xml() } BOOST_FOREACH (const ptree::value_type& child_, pt.get_child(str_tag)) { - const ptree &child = child_.second; + const ptree &child = child_.second; - fcs_val = boost::lexical_cast(child.data()); + fcs_val = boost::lexical_cast(child.data()); - ivec_with_cell.clear(); + ivec_with_cell.clear(); - for (i = 0; i < order + 2; ++i) { - str_attr = ".pair" + boost::lexical_cast(i + 1); - str_pairs = child.get(str_attr); + for (i = 0; i < order + 2; ++i) { + str_attr = ".pair" + boost::lexical_cast(i + 1); + str_pairs = child.get(str_attr); - ss.str(""); - ss.clear(); - ss << str_pairs; + ss.str(""); + ss.clear(); + ss << str_pairs; - if (i == 0) { + if (i == 0) { - ss >> atmn >> xyz; - if (update_fc2) { - ivec_tmp.index = 3 * system->map_p2s_anharm_orig[atmn - 1][0] + xyz - 1; + ss >> atmn >> xyz; + if (update_fc2) { + ivec_tmp.index = 3 * system->map_p2s_anharm_orig[atmn - 1][0] + xyz - 1; + } else { + ivec_tmp.index = 3 * system->map_p2s_anharm[atmn - 1][0] + xyz - 1; + } + ivec_tmp.cell_s = 0; + ivec_tmp.tran = 0; // dummy + ivec_with_cell.push_back(ivec_tmp); } else { - ivec_tmp.index = 3 * system->map_p2s_anharm[atmn - 1][0] + xyz - 1; - } - ivec_tmp.cell_s = 0; - ivec_tmp.tran = 0; // dummy - ivec_with_cell.push_back(ivec_tmp); - } else { - ss >> atmn >> xyz >> cell_s; + ss >> atmn >> xyz >> cell_s; - ivec_tmp.index = 3 * (atmn - 1) + xyz - 1; - ivec_tmp.cell_s = cell_s - 1; - ivec_tmp.tran = 0; // dummy - ivec_with_cell.push_back(ivec_tmp); - } + ivec_tmp.index = 3 * (atmn - 1) + xyz - 1; + ivec_tmp.cell_s = cell_s - 1; + ivec_tmp.tran = 0; // dummy + ivec_with_cell.push_back(ivec_tmp); + } - } + } - if (std::abs(fcs_val) > eps) { + if (std::abs(fcs_val) > eps) { - do { + do { - ivec_copy.clear(); + ivec_copy.clear(); - for (i = 0; i < ivec_with_cell.size(); ++i) { - atmn = ivec_with_cell[i].index / 3; - xyz = ivec_with_cell[i].index % 3; - ivec_tmp.index = 3 * system->map_s2p_anharm[atmn].atom_num + xyz; - ivec_tmp.cell_s = ivec_with_cell[i].cell_s; - ivec_tmp.tran = system->map_s2p_anharm[atmn].tran_num; - ivec_copy.push_back(ivec_tmp); - } + for (i = 0; i < ivec_with_cell.size(); ++i) { + atmn = ivec_with_cell[i].index / 3; + xyz = ivec_with_cell[i].index % 3; + ivec_tmp.index = 3 * system->map_s2p_anharm[atmn].atom_num + xyz; + ivec_tmp.cell_s = ivec_with_cell[i].cell_s; + ivec_tmp.tran = system->map_s2p_anharm[atmn].tran_num; + ivec_copy.push_back(ivec_tmp); + } - force_constant_with_cell[order].push_back(FcsArrayWithCell(fcs_val, ivec_copy)); + force_constant_with_cell[order].push_back(FcsArrayWithCell(fcs_val, ivec_copy)); - } while (std::next_permutation(ivec_with_cell.begin() + 1, ivec_with_cell.end())); + } while (std::next_permutation(ivec_with_cell.begin() + 1, ivec_with_cell.end())); + } } - } } std::cout << "done !" << std::endl; @@ -598,4 +600,3 @@ void Fcs_phonon::MPI_Bcast_fcs_array(const unsigned int N) memory->deallocate(ind); } } - diff --git a/anphon/fcs_phonon.h b/anphon/fcs_phonon.h index 9d3cf9f7..926422e2 100644 --- a/anphon/fcs_phonon.h +++ b/anphon/fcs_phonon.h @@ -28,7 +28,9 @@ namespace PHON_NS std::vector elems; double fcs_val; - FcsClass() {}; + FcsClass() + { + }; FcsClass(const FcsClass &obj) { @@ -75,7 +77,9 @@ namespace PHON_NS unsigned int cell_s; double fcs_val; - FcsClassExtent() {}; + FcsClassExtent() + { + }; FcsClassExtent(const FcsClassExtent &obj) { @@ -113,7 +117,9 @@ namespace PHON_NS std::vector pairs; double fcs_val; - FcsArrayWithCell() {}; + FcsArrayWithCell() + { + }; FcsArrayWithCell(const double fcs_in, const std::vector pairs_in) { @@ -178,4 +184,3 @@ namespace PHON_NS void MPI_Bcast_fc2_ext(); }; } - diff --git a/anphon/gruneisen.cpp b/anphon/gruneisen.cpp index 7202f7a8..c89d6718 100644 --- a/anphon/gruneisen.cpp +++ b/anphon/gruneisen.cpp @@ -32,9 +32,13 @@ or http://opensource.org/licenses/mit-license.php for information. using namespace PHON_NS; -Gruneisen::Gruneisen(PHON *phon): Pointers(phon) {}; +Gruneisen::Gruneisen(PHON *phon): Pointers(phon) +{ +}; -Gruneisen::~Gruneisen() {}; +Gruneisen::~Gruneisen() +{ +}; void Gruneisen::setup() { @@ -176,8 +180,8 @@ void Gruneisen::calc_dfc2_reciprocal(std::complex **dphi2, double *xk_in } } - for (std::vector::const_iterator it = delta_fc2.begin(); - it != delta_fc2.end(); ++it) { + for (std::vector::const_iterator it = delta_fc2.begin(); + it != delta_fc2.end(); ++it) { atm1 = (*it).pairs[0].index / 3; xyz1 = (*it).pairs[0].index % 3; @@ -220,7 +224,7 @@ void Gruneisen::prepare_delta_fcs(const std::vector fcs_in, std::vector pairs_vec; std::vector index_old, index_now; std::vector index_with_cell; - std::set > set_index_uniq; + std::set> set_index_uniq; AtomCellSuper pairs_tmp; unsigned int norder = fcs_in[0].pairs.size(); @@ -230,8 +234,8 @@ void Gruneisen::prepare_delta_fcs(const std::vector fcs_in, delta_fcs.clear(); fcs_aligned.clear(); - for (std::vector::const_iterator it = fcs_in.begin(); - it != fcs_in.end(); ++it) { + for (std::vector::const_iterator it = fcs_in.begin(); + it != fcs_in.end(); ++it) { fcs_aligned.push_back(FcsAlignedForGruneisen((*it).fcs_val, (*it).pairs)); } std::sort(fcs_aligned.begin(), fcs_aligned.end()); @@ -243,8 +247,8 @@ void Gruneisen::prepare_delta_fcs(const std::vector fcs_in, index_with_cell.clear(); set_index_uniq.clear(); - for (std::vector::const_iterator it = fcs_aligned.begin(); - it != fcs_aligned.end(); ++it) { + for (std::vector::const_iterator it = fcs_aligned.begin(); + it != fcs_aligned.end(); ++it) { index_now.clear(); index_with_cell.clear(); @@ -269,8 +273,8 @@ void Gruneisen::prepare_delta_fcs(const std::vector fcs_in, fcs_tmp /= static_cast(nmulti); if (std::abs(fcs_tmp) > eps15) { - for (std::set >::const_iterator it2 = set_index_uniq.begin(); - it2 != set_index_uniq.end(); ++it2) { + for (std::set>::const_iterator it2 = set_index_uniq.begin(); + it2 != set_index_uniq.end(); ++it2) { pairs_vec.clear(); @@ -313,8 +317,8 @@ void Gruneisen::prepare_delta_fcs(const std::vector fcs_in, fcs_tmp /= static_cast(nmulti); if (std::abs(fcs_tmp) > eps15) { - for (std::set >::const_iterator it2 = set_index_uniq.begin(); - it2 != set_index_uniq.end(); ++it2) { + for (std::set>::const_iterator it2 = set_index_uniq.begin(); + it2 != set_index_uniq.end(); ++it2) { pairs_vec.clear(); @@ -691,5 +695,3 @@ std::string Gruneisen::double2string(const double d) // memory->deallocate(A); // memory->deallocate(C); // } - - diff --git a/anphon/gruneisen.h b/anphon/gruneisen.h index 60e62a5c..6acf5550 100644 --- a/anphon/gruneisen.h +++ b/anphon/gruneisen.h @@ -42,7 +42,9 @@ namespace PHON_NS std::vector pairs; double fcs_val; - FcsAlignedForGruneisen() {}; + FcsAlignedForGruneisen() + { + }; FcsAlignedForGruneisen(const double fcs_in, const std::vector pairs_in) { @@ -113,4 +115,3 @@ namespace PHON_NS void print_stress_energy(); }; } - diff --git a/anphon/integration.cpp b/anphon/integration.cpp index 4084e43f..73140eb7 100644 --- a/anphon/integration.cpp +++ b/anphon/integration.cpp @@ -22,9 +22,13 @@ using namespace PHON_NS; -Integration::Integration(PHON *phon): Pointers(phon) {} +Integration::Integration(PHON *phon): Pointers(phon) +{ +} -Integration::~Integration() {}; +Integration::~Integration() +{ +}; void Integration::setup_integration() { @@ -378,7 +382,7 @@ void Integration::calc_weight_tetrahedron(const int nk_irreducible, for (i = 0; i < nk_irreducible; ++i) weight[i] /= vol_tot; } -void PHON_NS::Integration::calc_weight_smearing(const std::vector > &kpinfo, +void PHON_NS::Integration::calc_weight_smearing(const std::vector> &kpinfo, double *weight, double *energy, const double e_ref, diff --git a/anphon/integration.h b/anphon/integration.h index 42ecab67..4ef0d90f 100644 --- a/anphon/integration.h +++ b/anphon/integration.h @@ -56,7 +56,7 @@ namespace PHON_NS void calc_weight_tetrahedron(const int, int *, double *, double *, const double); - void calc_weight_smearing(const std::vector > &, + void calc_weight_smearing(const std::vector> &, double *, double *, const double, const int); void calc_weight_smearing(const int, const int, int *, @@ -84,4 +84,3 @@ namespace PHON_NS return std::exp(- omega * omega / (epsilon * epsilon)) / (epsilon * std::sqrt(pi)); } } - diff --git a/anphon/isotope.cpp b/anphon/isotope.cpp index 647967fa..414acfa2 100644 --- a/anphon/isotope.cpp +++ b/anphon/isotope.cpp @@ -21,7 +21,9 @@ using namespace PHON_NS; -Isotope::Isotope(PHON *phon): Pointers(phon) {}; +Isotope::Isotope(PHON *phon): Pointers(phon) +{ +}; Isotope::~Isotope() { diff --git a/anphon/isotope.h b/anphon/isotope.h index 6ee96c48..86052359 100644 --- a/anphon/isotope.h +++ b/anphon/isotope.h @@ -36,4 +36,3 @@ namespace PHON_NS const double, double &); }; } - diff --git a/anphon/kpoint.cpp b/anphon/kpoint.cpp index 72302d5a..f776caeb 100644 --- a/anphon/kpoint.cpp +++ b/anphon/kpoint.cpp @@ -377,7 +377,7 @@ void PHON_NS::Kpoint::setup_kpoint_mesh(std::vector &kpinfo, double **&xk, double **&kdirec, const bool usesym, - std::vector > &kp_irreducible) + std::vector> &kp_irreducible) { int i, j; unsigned int nk_tmp[3]; @@ -435,7 +435,7 @@ void PHON_NS::Kpoint::setup_kpoint_mesh(std::vector &kpinfo, mpi_broadcast_kpoint_vector(kp_irreducible); } -void PHON_NS::Kpoint::mpi_broadcast_kpoint_vector(std::vector > &kp_irreducible) +void PHON_NS::Kpoint::mpi_broadcast_kpoint_vector(std::vector> &kp_irreducible) { int i, j, k, ik; double **xk_tmp; @@ -571,7 +571,7 @@ void Kpoint::setup_kpoint_plane(std::vector &kpinfo, void Kpoint::gen_kmesh(const bool usesym, const unsigned int nk_in[3], double **xk_out, - std::vector > &kplist_out) + std::vector> &kplist_out) { unsigned int ix, iy, iz; unsigned int i, ik; @@ -613,7 +613,7 @@ void Kpoint::gen_kmesh(const bool usesym, void Kpoint::reduce_kpoints(const unsigned int nsym, double **xkr, const unsigned int nk_in[3], - std::vector > &kplist_out) + std::vector> &kplist_out) { unsigned int ik; unsigned int i, j; diff --git a/anphon/kpoint.h b/anphon/kpoint.h index a75b879c..c5e605f5 100644 --- a/anphon/kpoint.h +++ b/anphon/kpoint.h @@ -147,7 +147,7 @@ namespace PHON_NS std::vector kpInp; std::vector weight_k; - std::vector > kpoint_irred_all; + std::vector> kpoint_irred_all; unsigned int nplanes; std::vector *kp_planes; @@ -168,7 +168,7 @@ namespace PHON_NS void gen_kmesh(const bool, const unsigned int [3], double **, - std::vector > &); + std::vector> &); void get_small_group_k(double *, std::vector &, double [3][3]); int knum_sym(const int, const int); @@ -187,7 +187,7 @@ namespace PHON_NS unsigned int &, unsigned int &, unsigned int &, unsigned int &, double **&, double **&, const bool, - std::vector > &); + std::vector> &); void setup_kpoint_plane(std::vector &, unsigned int &, @@ -195,7 +195,7 @@ namespace PHON_NS void reduce_kpoints(const unsigned int, double **, const unsigned int [3], - std::vector > &); + std::vector> &); void gen_nkminus(const unsigned int, unsigned int *, double **); @@ -205,7 +205,7 @@ namespace PHON_NS bool in_first_BZ(double *); - void mpi_broadcast_kpoint_vector(std::vector > &); + void mpi_broadcast_kpoint_vector(std::vector> &); void mpi_broadcast_kplane_vector(const unsigned int, std::vector *&); void calc_small_groups_k_irred(std::vector *); std::vector get_small_group_of_k(const int); diff --git a/anphon/main.cpp b/anphon/main.cpp index f9f80bbc..e376aa0e 100644 --- a/anphon/main.cpp +++ b/anphon/main.cpp @@ -26,4 +26,3 @@ int main(int argc, char **argv) return 0; } - diff --git a/anphon/memory.cpp b/anphon/memory.cpp index 8a12e59a..e5a75efb 100644 --- a/anphon/memory.cpp +++ b/anphon/memory.cpp @@ -13,7 +13,10 @@ using namespace PHON_NS; -Memory::Memory(PHON *phon) : Pointers(phon) {} - -Memory::~Memory() {}; +Memory::Memory(PHON *phon) : Pointers(phon) +{ +} +Memory::~Memory() +{ +}; diff --git a/anphon/memory.h b/anphon/memory.h index 46792338..e7dc6655 100644 --- a/anphon/memory.h +++ b/anphon/memory.h @@ -210,4 +210,3 @@ namespace PHON_NS } }; } - diff --git a/anphon/mpi_common.cpp b/anphon/mpi_common.cpp index 83a12f28..37dda5bf 100644 --- a/anphon/mpi_common.cpp +++ b/anphon/mpi_common.cpp @@ -21,7 +21,9 @@ MyMPI::MyMPI(PHON *phon, MPI_Comm comm): Pointers(phon) MPI_Comm_size(comm, &nprocs); } -MyMPI::~MyMPI() {} +MyMPI::~MyMPI() +{ +} void MyMPI::MPI_Bcast_string(std::string &str, int root, MPI_Comm comm) { @@ -35,4 +37,3 @@ void MyMPI::MPI_Bcast_string(std::string &str, int root, MPI_Comm comm) MPI_Bcast(&ctmp, len + 1, MPI_CHAR, 0, comm); str = std::string(ctmp); } - diff --git a/anphon/mpi_common.h b/anphon/mpi_common.h index 9008438d..2b27b98f 100644 --- a/anphon/mpi_common.h +++ b/anphon/mpi_common.h @@ -33,4 +33,3 @@ namespace PHON_NS int nprocs; }; } - diff --git a/anphon/parsephon.cpp b/anphon/parsephon.cpp index 0a67b233..a9c93588 100644 --- a/anphon/parsephon.cpp +++ b/anphon/parsephon.cpp @@ -43,7 +43,9 @@ using namespace PHON_NS; -Input::Input(PHON *phon): Pointers(phon) {} +Input::Input(PHON *phon): Pointers(phon) +{ +} Input::~Input() { @@ -296,51 +298,51 @@ void Input::parse_general_vars() // Inserted part end str_tmp = general_var_dict["KMESH_SCPH"]; - - if (!str_tmp.empty()) { - - std::istringstream is(str_tmp); - - while (1) { - str_tmp.clear(); - is >> str_tmp; - if (str_tmp.empty()) { - break; - } - kmesh_v.push_back(my_cast(str_tmp)); - } - - if (kmesh_v.size() != 3) { - error->exit("parse_general_vars", "The number of entries for KMESH_SCPH has to be 3."); - } - } else { - if (mode == "SCPH") { - error->exit("parse_general_vars", "Please specify KMESH_SCPH for mode = SCPH"); + + if (!str_tmp.empty()) { + + std::istringstream is(str_tmp); + + while (1) { + str_tmp.clear(); + is >> str_tmp; + if (str_tmp.empty()) { + break; } + kmesh_v.push_back(my_cast(str_tmp)); } - - str_tmp = general_var_dict["KMESH_INTERPOLATE"]; - if (!str_tmp.empty()) { - - std::istringstream is(str_tmp); - - while (1) { - str_tmp.clear(); - is >> str_tmp; - if (str_tmp.empty()) { - break; - } - kmesh_interpolate_v.push_back(my_cast(str_tmp)); - } - - if (kmesh_interpolate_v.size() != 3) { - error->exit("parse_general_vars", "The number of entries for KMESH_INTERPOLATE has to be 3."); - } - } else { - if (mode == "SCPH") { - error->exit("parse_general_vars", "Please specify KMESH_INTERPOLATE for mode = SCPH"); + + if (kmesh_v.size() != 3) { + error->exit("parse_general_vars", "The number of entries for KMESH_SCPH has to be 3."); + } + } else { + if (mode == "SCPH") { + error->exit("parse_general_vars", "Please specify KMESH_SCPH for mode = SCPH"); + } + } + + str_tmp = general_var_dict["KMESH_INTERPOLATE"]; + if (!str_tmp.empty()) { + + std::istringstream is(str_tmp); + + while (1) { + str_tmp.clear(); + is >> str_tmp; + if (str_tmp.empty()) { + break; } + kmesh_interpolate_v.push_back(my_cast(str_tmp)); + } + + if (kmesh_interpolate_v.size() != 3) { + error->exit("parse_general_vars", "The number of entries for KMESH_INTERPOLATE has to be 3."); } + } else { + if (mode == "SCPH") { + error->exit("parse_general_vars", "Please specify KMESH_INTERPOLATE for mode = SCPH"); + } + } if (nonanalytic > 3) { error->exit("parse_general_vars", "NONANALYTIC-tag can take 0, 1, 2, or 3."); diff --git a/anphon/parsephon.h b/anphon/parsephon.h index 6e909cba..ae70c519 100644 --- a/anphon/parsephon.h +++ b/anphon/parsephon.h @@ -87,4 +87,3 @@ namespace PHON_NS return ltrim(rtrim(s)); } } - diff --git a/anphon/phonon_dos.cpp b/anphon/phonon_dos.cpp index bbfdbe13..6f316c96 100644 --- a/anphon/phonon_dos.cpp +++ b/anphon/phonon_dos.cpp @@ -28,7 +28,9 @@ or http://opensource.org/licenses/mit-license.php for information. using namespace PHON_NS; -Dos::Dos(PHON *phon): Pointers(phon) {} +Dos::Dos(PHON *phon): Pointers(phon) +{ +} Dos::~Dos() { @@ -171,7 +173,7 @@ void Dos::calc_dos(const unsigned int nk_irreducible, double *ret, const unsigned int neval, const int smearing_method, - std::vector > &kpinfo) + std::vector> &kpinfo) { int i, j, k; double *weight; @@ -290,7 +292,7 @@ void Dos::calc_two_phonon_dos(const unsigned int n, double *energy, double ***ret, const int smearing_method, - std::vector > kpinfo) + std::vector> kpinfo) { int i, j; int is, js, ik, jk; @@ -407,7 +409,7 @@ void Dos::calc_two_phonon_dos(const unsigned int n, void Dos::calc_total_scattering_phase_space(double **omega, const int smearing_method, - std::vector > kpinfo, + std::vector> kpinfo, double ***ret_mode, double &ret) { @@ -557,7 +559,7 @@ void Dos::calc_dos_scph(double ***eval_anharm, double **dos_scph) void Dos::calc_scattering_phase_space_with_Bose(double **eval, const int smearing_method, - std::vector > kp_info, + std::vector> kp_info, double ****ret) { unsigned int i, j, k; @@ -827,4 +829,3 @@ void Dos::calc_scattering_phase_space_with_Bose_mode(const unsigned int nk, memory->deallocate(delta_arr); memory->deallocate(kmap_identity); } - diff --git a/anphon/phonon_dos.h b/anphon/phonon_dos.h index a98c4463..99ebf8af 100644 --- a/anphon/phonon_dos.h +++ b/anphon/phonon_dos.h @@ -50,7 +50,7 @@ namespace PHON_NS void calc_dos(const unsigned int, int *, double **, const unsigned int, double *, double *, const unsigned int, const int, - std::vector > &); + std::vector> &); void calc_atom_projected_dos(const unsigned int, double **, const unsigned int, double *, double **, @@ -58,14 +58,14 @@ namespace PHON_NS std::complex ***); void calc_two_phonon_dos(const unsigned int, double *, double ***, const int, - std::vector >); + std::vector>); void calc_total_scattering_phase_space(double **, const int, - std::vector >, + std::vector>, double ***, double &); void calc_scattering_phase_space_with_Bose(double **, const int, - std::vector >, + std::vector>, double ****); void calc_scattering_phase_space_with_Bose_mode(const unsigned int, @@ -75,4 +75,3 @@ namespace PHON_NS unsigned int *, const int, double **); }; } - diff --git a/anphon/phonon_velocity.cpp b/anphon/phonon_velocity.cpp index 36f2a191..655fe645 100644 --- a/anphon/phonon_velocity.cpp +++ b/anphon/phonon_velocity.cpp @@ -180,10 +180,10 @@ void Phonon_velocity::calc_phonon_vel_mesh(double **phvel_out, for (i = 0; i < nk; ++i) { phonon_vel_k(kpoint->xk[i], vel); -// phonon_vel_k2(kpoint->xk[i], -// dynamical->eval_phonon[i], -// dynamical->evec_phonon[i], -// vel); + // phonon_vel_k2(kpoint->xk[i], + // dynamical->eval_phonon[i], + // dynamical->evec_phonon[i], + // vel); for (j = 0; j < ns; ++j) { rotvec(vel[j], vel[j], system->lavec_p); @@ -421,7 +421,7 @@ void Phonon_velocity::phonon_vel_k2(double *xk_in, } else { for (icrd = 0; icrd < 3; ++icrd) { - + for (j = 0; j < nmode; ++j) { vel_tmp[icrd][j] = czero; @@ -438,7 +438,7 @@ void Phonon_velocity::phonon_vel_k2(double *xk_in, } } } - + for (icrd = 0; icrd < 3; ++icrd) { for (i = 0; i < nmode; ++i) { @@ -541,7 +541,7 @@ void Phonon_velocity::diagonalize_hermite_mat(const int n, char UPLO = 'U'; int n_ = n; - memory->allocate(mat_1D, n*n); + memory->allocate(mat_1D, n * n); memory->allocate(RWORK, 3 * n - 2); memory->allocate(WORK, LWORK); @@ -553,7 +553,7 @@ void Phonon_velocity::diagonalize_hermite_mat(const int n, } zheev_(&JOBZ, &UPLO, &n_, mat_1D, &n_, eval_out, WORK, &LWORK, RWORK, &INFO); - + memory->deallocate(RWORK); memory->deallocate(WORK); memory->deallocate(mat_1D); diff --git a/anphon/phonons.cpp b/anphon/phonons.cpp index b1ba2d1e..0792ae13 100644 --- a/anphon/phonons.cpp +++ b/anphon/phonons.cpp @@ -302,5 +302,3 @@ void PHON::execute_self_consistent_phonon() scph->finish_scph(); } - - diff --git a/anphon/phonons.h b/anphon/phonons.h index 0ca51581..e284a27a 100644 --- a/anphon/phonons.h +++ b/anphon/phonons.h @@ -61,4 +61,3 @@ namespace PHON_NS void setup_base(); }; } - diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index f77286b6..ca78a27d 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -1374,7 +1374,7 @@ void Relaxation::calc_frequency_resolved_final_state_tetrahedron(const unsigned for (is = 0; is < ns; ++is) { for (js = 0; js < ns; ++js) { - v3_tmp = v3_arr[ik][ns*is + js]; + v3_tmp = v3_arr[ik][ns * is + js]; if (v3_tmp > eps) { @@ -1394,7 +1394,7 @@ void Relaxation::calc_frequency_resolved_final_state_tetrahedron(const unsigned n1 = f1 + f2 + 1.0; n2 = f1 - f2; - prod_tmp[0] = v3_tmp * n1 * delta_arr[ik][ns * is + js][0]; + prod_tmp[0] = v3_tmp * n1 * delta_arr[ik][ns * is + js][0]; prod_tmp[1] = -v3_tmp * n2 * delta_arr[ik][ns * is + js][1]; for (j = 0; j < M; ++j) { @@ -2027,7 +2027,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, double omega_sum[3]; double frac; int knum_triangle[3]; - std::vector > ***kplist_conserved; + std::vector> ***kplist_conserved; std::vector ***kplist_for_target_mode; std::vector xk_vec; double xk_norm[3], xk_tmp[3]; @@ -2275,7 +2275,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (is = 0; is < ns; ++is) { for (js = 0; js < ns; ++js) { - for (std::vector >::const_iterator it2 = kplist_conserved[is][js][0].begin(); + for (std::vector>::const_iterator it2 = kplist_conserved[is][js][0].begin(); it2 != kplist_conserved[is][js][0].end(); ++it2) { for (k = 0; k < 3; ++k) { @@ -2298,7 +2298,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, i, 0)); } - for (std::vector >::const_iterator it2 = kplist_conserved[is][js][1].begin(); + for (std::vector>::const_iterator it2 = kplist_conserved[is][js][1].begin(); it2 != kplist_conserved[is][js][1].end(); ++it2) { for (k = 0; k < 3; ++k) { @@ -2354,7 +2354,7 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, memory->deallocate(kplist_conserved); - std::vector > **final_state_xy; + std::vector> **final_state_xy; std::vector triplet_xyG; std::vector small_group_k; double pos_x, pos_y; diff --git a/anphon/scph.cpp b/anphon/scph.cpp index 0976c308..a3293a05 100644 --- a/anphon/scph.cpp +++ b/anphon/scph.cpp @@ -36,7 +36,9 @@ Scph::Scph(PHON *phon): Pointers(phon) im = std::complex(0.0, 1.0); } -Scph::~Scph() {}; +Scph::~Scph() +{ +}; void Scph::setup_scph() @@ -329,7 +331,7 @@ void Scph::exec_scph_main(std::complex ****dymat_anharm) for (i = 0; i < vec_temp.size(); ++i) { temp = vec_temp[i]; - iT = static_cast((temp - Tmin) / dT); + iT = static_cast((temp - Tmin) / dT); // Initialize phonon eigenvectors with harmonic values @@ -341,20 +343,20 @@ void Scph::exec_scph_main(std::complex ****dymat_anharm) } } if (converged_prev) { - if (lower_temp) { - for (ik = 0; ik < nk; ++ik) { - for (is = 0; is < ns; ++is) { - omega2_anharm[iT][ik][is] = omega2_anharm[iT + 1][ik][is]; + if (lower_temp) { + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + omega2_anharm[iT][ik][is] = omega2_anharm[iT + 1][ik][is]; + } } - } - } else { - for (ik = 0; ik < nk; ++ik) { - for (is = 0; is < ns; ++is) { - omega2_anharm[iT][ik][is] = omega2_anharm[iT - 1][ik][is]; + } else { + for (ik = 0; ik < nk; ++ik) { + for (is = 0; is < ns; ++is) { + omega2_anharm[iT][ik][is] = omega2_anharm[iT - 1][ik][is]; + } } } - } - } + } compute_anharmonic_frequency(v4_array_all, omega2_anharm[iT], evec_anharm_tmp, temp, degeneracy_at_k, @@ -3089,35 +3091,35 @@ void Scph::write_scph_thermodynamics(double ***eval) tmp4 = 0.0; #pragma omp parallel for private(ik, is, omega, x), reduction(+:tmp1,tmp2,tmp3,tmp4) - for (i = 0; i < N; ++i) { - ik = i / ns; - is = i % ns; - omega = eval[iT][ik][is]; + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; + omega = eval[iT][ik][is]; - if (omega <= eps8) continue; - - tmp1 += thermodynamics->Cv(omega, temp); - tmp3 += omega * thermodynamics->coth_T(omega, temp); + if (omega <= eps8) continue; - if (std::abs(temp) < eps) { - tmp4 += 0.5 * omega; - } else { - x = omega / (temp * T_to_Ryd); - tmp2 += std::log(1.0 - std::exp(-x)) - x / (std::exp(x) - 1.0); - tmp4 += 0.5 * x + std::log(1.0 - std::exp(-x)); - } - } + tmp1 += thermodynamics->Cv(omega, temp); + tmp3 += omega * thermodynamics->coth_T(omega, temp); + + if (std::abs(temp) < eps) { + tmp4 += 0.5 * omega; + } else { + x = omega / (temp * T_to_Ryd); + tmp2 += std::log(1.0 - std::exp(-x)) - x / (std::exp(x) - 1.0); + tmp4 += 0.5 * x + std::log(1.0 - std::exp(-x)); + } + } tmp1 /= static_cast(nk); - tmp2 *= 0.5 / static_cast(nk); - tmp3 *= -k_Boltzmann / static_cast(nk); - if (std::abs(temp) < eps) { - tmp4 /= static_cast(nk); - } else { - tmp4 *= temp * T_to_Ryd / static_cast(nk); - } + tmp2 *= 0.5 / static_cast(nk); + tmp3 *= -k_Boltzmann / static_cast(nk); + if (std::abs(temp) < eps) { + tmp4 /= static_cast(nk); + } else { + tmp4 *= temp * T_to_Ryd / static_cast(nk); + } - ofs_thermo << std::setw(16) << std::fixed << temp; + ofs_thermo << std::setw(16) << std::fixed << temp; ofs_thermo << std::setw(18) << std::scientific << tmp1 / k_Boltzmann; ofs_thermo << std::setw(18) << tmp2 / k_Boltzmann; ofs_thermo << std::setw(18) << tmp3; diff --git a/anphon/selfenergy.cpp b/anphon/selfenergy.cpp index d0a1bcce..4f318fa6 100644 --- a/anphon/selfenergy.cpp +++ b/anphon/selfenergy.cpp @@ -26,7 +26,9 @@ Selfenergy::Selfenergy(PHON *phon): Pointers(phon) im = std::complex(0.0, 1.0); } -Selfenergy::~Selfenergy() {} +Selfenergy::~Selfenergy() +{ +} void Selfenergy::setup_selfenergy() { @@ -1723,4 +1725,3 @@ void Selfenergy::selfenergy_j(const unsigned int N, memory->deallocate(ret_mpi); } - diff --git a/anphon/selfenergy.h b/anphon/selfenergy.h index 1708672c..e88b0f5d 100644 --- a/anphon/selfenergy.h +++ b/anphon/selfenergy.h @@ -77,4 +77,3 @@ namespace PHON_NS std::complex *); }; } - diff --git a/anphon/symmetry_core.cpp b/anphon/symmetry_core.cpp index 6a09553c..4ec611fb 100644 --- a/anphon/symmetry_core.cpp +++ b/anphon/symmetry_core.cpp @@ -32,7 +32,9 @@ Symmetry::Symmetry(PHON *phon): Pointers(phon) time_reversal_sym = false; } -Symmetry::~Symmetry() {} +Symmetry::~Symmetry() +{ +} void Symmetry::setup_symmetry() { @@ -386,10 +388,10 @@ void Symmetry::find_crystal_symmetry(int N, isok = true; is_identity_matrix = - (std::pow(rot[0][0] - 1.0, 2) + std::pow(rot[0][1], 2) + std::pow(rot[0][2], 2) - + std::pow(rot[1][0], 2) + std::pow(rot[1][1] - 1.0, 2) + std::pow(rot[1][2], 2) - + std::pow(rot[2][0], 2) + std::pow(rot[2][1], 2) + std::pow(rot[2][2] - 1.0, 2) - + std::pow(tran[0], 2) + std::pow(tran[1], 2) + std::pow(tran[2], 2)) < eps12; + (std::pow(rot[0][0] - 1.0, 2) + std::pow(rot[0][1], 2) + std::pow(rot[0][2], 2) + + std::pow(rot[1][0], 2) + std::pow(rot[1][1] - 1.0, 2) + std::pow(rot[1][2], 2) + + std::pow(rot[2][0], 2) + std::pow(rot[2][1], 2) + std::pow(rot[2][2] - 1.0, 2) + + std::pow(tran[0], 2) + std::pow(tran[1], 2) + std::pow(tran[2], 2)) < eps12; if (is_identity_matrix) continue; diff --git a/anphon/symmetry_core.h b/anphon/symmetry_core.h index 4d24c3ea..09a196ee 100644 --- a/anphon/symmetry_core.h +++ b/anphon/symmetry_core.h @@ -160,4 +160,3 @@ namespace PHON_NS void broadcast_symmlist(std::vector &); }; } - diff --git a/anphon/system.cpp b/anphon/system.cpp index ae2f2e2d..71b99f3a 100644 --- a/anphon/system.cpp +++ b/anphon/system.cpp @@ -29,7 +29,9 @@ or http://opensource.org/licenses/mit-license.php for information. using namespace PHON_NS; -System::System(PHON *phon): Pointers(phon) {} +System::System(PHON *phon): Pointers(phon) +{ +} System::~System() { @@ -361,31 +363,31 @@ void System::load_system_info_from_XML() memory->allocate(kd, nat); BOOST_FOREACH (const ptree::value_type& child_, pt.get_child("Data.Structure.AtomicElements")) { - const ptree &child = child_.second; - const unsigned int icount_kd = child.get(".number"); - dict_atomic_kind[boost::lexical_cast(child_.second.data())] = icount_kd - 1; - } + const ptree &child = child_.second; + const unsigned int icount_kd = child.get(".number"); + dict_atomic_kind[boost::lexical_cast(child_.second.data())] = icount_kd - 1; + } unsigned int index; BOOST_FOREACH (const ptree::value_type& child_, pt.get_child("Data.Structure.Position")) { - const ptree &child = child_.second; - const std::string str_index = child.get(".index"); - const std::string str_element = child.get(".element"); + const ptree &child = child_.second; + const std::string str_index = child.get(".index"); + const std::string str_element = child.get(".element"); - ss.str(""); - ss.clear(); - ss << child.data(); + ss.str(""); + ss.clear(); + ss << child.data(); - index = boost::lexical_cast(str_index) - 1; + index = boost::lexical_cast(str_index) - 1; - if (index >= nat) - error->exit("load_system_info_xml", - "index is out of range"); + if (index >= nat) + error->exit("load_system_info_xml", + "index is out of range"); - kd[index] = dict_atomic_kind[str_element]; - ss >> xr_s[index][0] >> xr_s[index][1] >> xr_s[index][2]; - } + kd[index] = dict_atomic_kind[str_element]; + ss >> xr_s[index][0] >> xr_s[index][1] >> xr_s[index][2]; + } dict_atomic_kind.clear(); @@ -397,23 +399,23 @@ void System::load_system_info_from_XML() unsigned int tran, atom_p, atom_s; BOOST_FOREACH (const ptree::value_type& child_, pt.get_child("Data.Symmetry.Translations")) { - const ptree &child = child_.second; - const std::string str_tran = child.get(".tran"); - const std::string str_atom = child.get(".atom"); + const ptree &child = child_.second; + const std::string str_tran = child.get(".tran"); + const std::string str_atom = child.get(".atom"); - tran = boost::lexical_cast(str_tran) - 1; - atom_p = boost::lexical_cast(str_atom) - 1; - atom_s = boost::lexical_cast(child.data()) - 1; + tran = boost::lexical_cast(str_tran) - 1; + atom_p = boost::lexical_cast(str_atom) - 1; + atom_s = boost::lexical_cast(child.data()) - 1; - if (tran >= ntran || atom_p >= natmin || atom_s >= nat) { - error->exit("load_system_info_xml", - "index is out of range"); - } + if (tran >= ntran || atom_p >= natmin || atom_s >= nat) { + error->exit("load_system_info_xml", + "index is out of range"); + } - map_p2s[atom_p][tran] = atom_s; - map_s2p[atom_s].atom_num = atom_p; - map_s2p[atom_s].tran_num = tran; - } + map_p2s[atom_p][tran] = atom_s; + map_s2p[atom_s].atom_num = atom_p; + map_s2p[atom_s].tran_num = tran; + } // Parse magnetic moments @@ -424,25 +426,25 @@ void System::load_system_info_from_XML() lspin = true; try { BOOST_FOREACH (const ptree::value_type& child_, pt.get_child("Data.MagneticMoments")) { - if (child_.first == "mag") { - const ptree &child = child_.second; - const std::string str_index = child.get(".index"); + if (child_.first == "mag") { + const ptree &child = child_.second; + const std::string str_index = child.get(".index"); - ss.str(""); - ss.clear(); - ss << child.data(); + ss.str(""); + ss.clear(); + ss << child.data(); - index = boost::lexical_cast(str_index) - 1; + index = boost::lexical_cast(str_index) - 1; - if (index >= nat) - error->exit("load_system_info_xml", - "index is out of range"); + if (index >= nat) + error->exit("load_system_info_xml", + "index is out of range"); - ss >> magmom_tmp[index][0] - >> magmom_tmp[index][1] - >> magmom_tmp[index][2]; + ss >> magmom_tmp[index][0] + >> magmom_tmp[index][1] + >> magmom_tmp[index][2]; + } } - } } catch (...) { @@ -572,31 +574,31 @@ void System::load_system_info_from_XML() memory->allocate(kd, nat); BOOST_FOREACH (const ptree::value_type& child_, pt.get_child("Data.Structure.AtomicElements")) { - const ptree &child = child_.second; - const unsigned int icount_kd = child.get(".number"); - dict_atomic_kind[boost::lexical_cast(child_.second.data())] = icount_kd - 1; - } + const ptree &child = child_.second; + const unsigned int icount_kd = child.get(".number"); + dict_atomic_kind[boost::lexical_cast(child_.second.data())] = icount_kd - 1; + } unsigned int index; BOOST_FOREACH (const ptree::value_type& child_, pt.get_child("Data.Structure.Position")) { - const ptree &child = child_.second; - const std::string str_index = child.get(".index"); - const std::string str_element = child.get(".element"); + const ptree &child = child_.second; + const std::string str_index = child.get(".index"); + const std::string str_element = child.get(".element"); - ss.str(""); - ss.clear(); - ss << child.data(); + ss.str(""); + ss.clear(); + ss << child.data(); - index = boost::lexical_cast(str_index) - 1; + index = boost::lexical_cast(str_index) - 1; - if (index >= nat) - error->exit("load_system_info_xml", - "index is out of range"); + if (index >= nat) + error->exit("load_system_info_xml", + "index is out of range"); - kd[index] = dict_atomic_kind[str_element]; - ss >> xr_s[index][0] >> xr_s[index][1] >> xr_s[index][2]; - } + kd[index] = dict_atomic_kind[str_element]; + ss >> xr_s[index][0] >> xr_s[index][1] >> xr_s[index][2]; + } dict_atomic_kind.clear(); @@ -608,22 +610,22 @@ void System::load_system_info_from_XML() unsigned int tran, atom_p, atom_s; BOOST_FOREACH (const ptree::value_type& child_, pt.get_child("Data.Symmetry.Translations")) { - const ptree &child = child_.second; - const std::string str_tran = child.get(".tran"); - const std::string str_atom = child.get(".atom"); + const ptree &child = child_.second; + const std::string str_tran = child.get(".tran"); + const std::string str_atom = child.get(".atom"); - tran = boost::lexical_cast(str_tran) - 1; - atom_p = boost::lexical_cast(str_atom) - 1; - atom_s = boost::lexical_cast(child.data()) - 1; + tran = boost::lexical_cast(str_tran) - 1; + atom_p = boost::lexical_cast(str_atom) - 1; + atom_s = boost::lexical_cast(child.data()) - 1; - if (tran >= ntran || atom_p >= natmin || atom_s >= nat) { - error->exit("load_system_info_xml", "index is out of range"); - } + if (tran >= ntran || atom_p >= natmin || atom_s >= nat) { + error->exit("load_system_info_xml", "index is out of range"); + } - map_p2s[atom_p][tran] = atom_s; - map_s2p[atom_s].atom_num = atom_p; - map_s2p[atom_s].tran_num = tran; - } + map_p2s[atom_p][tran] = atom_s; + map_s2p[atom_s].atom_num = atom_p; + map_s2p[atom_s].tran_num = tran; + } } diff --git a/anphon/thermodynamics.cpp b/anphon/thermodynamics.cpp index 5d79c9ba..8a2f2f0e 100644 --- a/anphon/thermodynamics.cpp +++ b/anphon/thermodynamics.cpp @@ -24,7 +24,9 @@ Thermodynamics::Thermodynamics(PHON *phon): Pointers(phon) T_to_Ryd = k_Boltzmann / Ryd; } -Thermodynamics::~Thermodynamics() {}; +Thermodynamics::~Thermodynamics() +{ +}; double Thermodynamics::Cv(const double omega, const double T) diff --git a/anphon/thermodynamics.h b/anphon/thermodynamics.h index 8a9266ba..a3719fa5 100644 --- a/anphon/thermodynamics.h +++ b/anphon/thermodynamics.h @@ -39,4 +39,3 @@ namespace PHON_NS double coth_T(const double, const double); }; } - diff --git a/anphon/timer.cpp b/anphon/timer.cpp index c0cc689e..fd978943 100644 --- a/anphon/timer.cpp +++ b/anphon/timer.cpp @@ -27,7 +27,9 @@ Timer::Timer(PHON *phon): Pointers(phon) #endif } -Timer::~Timer() {} +Timer::~Timer() +{ +} void Timer::reset() { @@ -78,4 +80,3 @@ std::string Timer::DateAndTime() return asctime(local); #endif } - diff --git a/anphon/timer.h b/anphon/timer.h index 5ace4a24..40d1e6f6 100644 --- a/anphon/timer.h +++ b/anphon/timer.h @@ -42,4 +42,3 @@ namespace PHON_NS #endif }; } - diff --git a/anphon/write_phonons.cpp b/anphon/write_phonons.cpp index 6ff73ebd..00abc3eb 100644 --- a/anphon/write_phonons.cpp +++ b/anphon/write_phonons.cpp @@ -43,7 +43,9 @@ Writes::Writes(PHON *phon): Pointers(phon) Ry_to_kayser = Hz_to_kayser / time_ry; }; -Writes::~Writes() {}; +Writes::~Writes() +{ +}; void Writes::write_input_vars() { @@ -778,7 +780,7 @@ void Writes::write_scattering_phase_space() for (ik = 0; ik < kpoint->nk_reduced; ++ik) { knum = kpoint->kpoint_irred_all[ik][0].knum; - + for (is = 0; is < dynamical->neval; ++is) { ofs_sps << std::setw(5) << ik + 1; ofs_sps << std::setw(5) << is + 1; diff --git a/anphon/write_phonons.h b/anphon/write_phonons.h index d6be850d..c53eb520 100644 --- a/anphon/write_phonons.h +++ b/anphon/write_phonons.h @@ -64,4 +64,3 @@ namespace PHON_NS double Ry_to_kayser; }; } - From 118bcee89f97d95e030713effd6687d4279906ae Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 2 Nov 2017 21:08:37 +0900 Subject: [PATCH 44/81] Use auto type when appropriate --- anphon/dynamical.cpp | 6 ++---- anphon/ewald.cpp | 12 ++++++------ anphon/fcs_phonon.cpp | 8 ++++---- anphon/fcs_phonon.h | 6 +++--- anphon/gruneisen.cpp | 27 +++++++++++---------------- anphon/gruneisen.h | 2 +- anphon/kpoint.cpp | 4 ++-- anphon/kpoint.h | 6 +++--- anphon/parsephon.cpp | 8 ++++---- anphon/phonon_dos.cpp | 2 +- anphon/phonon_velocity.cpp | 3 +-- anphon/relaxation.cpp | 18 +++++++++--------- anphon/relaxation.h | 4 ++-- anphon/symmetry_core.cpp | 6 +++--- anphon/system.cpp | 2 +- 15 files changed, 53 insertions(+), 61 deletions(-) diff --git a/anphon/dynamical.cpp b/anphon/dynamical.cpp index 6a1c9cc5..7eb50f24 100644 --- a/anphon/dynamical.cpp +++ b/anphon/dynamical.cpp @@ -218,8 +218,7 @@ void Dynamical::prepare_mindist_list(std::vector **mindist_out) mindist_out[i][j].clear(); dist_min = distall[i][j][0].dist; - for (std::vector::const_iterator it = distall[i][j].begin(); - it != distall[i][j].end(); ++it) { + for (auto it = distall[i][j].cbegin(); it != distall[i][j].cend(); ++it) { if (std::abs((*it).dist - dist_min) < eps8) { mindist_out[i][j].push_back((*it).cell); } @@ -465,8 +464,7 @@ void Dynamical::calc_analytic_k(double *xk_in, } } - for (std::vector::const_iterator it = fc2_in.begin(); - it != fc2_in.end(); ++it) { + for (auto it = fc2_in.cbegin(); it != fc2_in.cend(); ++it) { atm1_p = (*it).atm1; atm2_s = (*it).atm2; diff --git a/anphon/ewald.cpp b/anphon/ewald.cpp index 804413b4..40d40515 100644 --- a/anphon/ewald.cpp +++ b/anphon/ewald.cpp @@ -323,7 +323,7 @@ void Ewald::get_pairs_of_minimum_distance(const int nat, const int nsize[3], dou for (jat = 0; jat < nat; ++jat) { multiplicity[iat][jat] = 0; - for (std::vector::iterator it = distall_ewald[iat][jat].begin(); + for (auto it = distall_ewald[iat][jat].begin(); it != distall_ewald[iat][jat].end(); ++ it) { if (it == distall_ewald[iat][jat].begin()) dist_hold = (*it).dist; dist_tmp = (*it).dist; @@ -384,8 +384,8 @@ void Ewald::compute_ewald_fcs() } } - for (std::vector::const_iterator it = fcs_phonon->fc2_ext.begin(); - it != fcs_phonon->fc2_ext.end(); ++it) { + for (auto it = fcs_phonon->fc2_ext.cbegin(); + it != fcs_phonon->fc2_ext.cend(); ++it) { fcs_total[3 * (*it).atm1 + (*it).xyz1][3 * (*it).atm2 + (*it).xyz2] += (*it).fcs_val; } @@ -671,7 +671,7 @@ void Ewald::calc_long_term_ewald_fcs(int iat, int jat, double **fc_g_out) if (iat == jat) { - for (std::vector::iterator it = G_vector_sub.begin(); it != G_vector_sub.end(); ++it) { + for (auto it = G_vector_sub.begin(); it != G_vector_sub.end(); ++it) { for (i = 0; i < 3; ++i) g_tmp[i] = (*it).vec[i]; rotvec(epsilon_gvector, g_tmp, epsilon); gnorm2 = g_tmp[0] * epsilon_gvector[0] @@ -704,7 +704,7 @@ void Ewald::calc_long_term_ewald_fcs(int iat, int jat, double **fc_g_out) } } - for (std::vector::iterator it = G_vector_sub.begin(); it != G_vector_sub.end(); ++it) { + for (auto it = G_vector_sub.begin(); it != G_vector_sub.end(); ++it) { for (i = 0; i < 3; ++i) g_tmp[i] = (*it).vec[i]; rotvec(epsilon_gvector, g_tmp, epsilon); gnorm2 = g_tmp[0] * epsilon_gvector[0] @@ -1073,7 +1073,7 @@ void Ewald::calc_long_term_dynamical_matrix(const int iat, const int jat, double double common; std::complex g_test; - for (std::vector::iterator it = G_vector.begin(); it != G_vector.end(); ++it) { + for (auto it = G_vector.begin(); it != G_vector.end(); ++it) { for (l = 0; l < 3; ++l) { g[l] = (*it).vec[l]; gk[l] = g[l] + xk_in[l]; diff --git a/anphon/fcs_phonon.cpp b/anphon/fcs_phonon.cpp index 31e72f1e..8f128187 100644 --- a/anphon/fcs_phonon.cpp +++ b/anphon/fcs_phonon.cpp @@ -421,7 +421,7 @@ void Fcs_phonon::examine_translational_invariance(const int n, const unsigned in sum2[j][k] = 0.0; } } - for (std::vector::const_iterator it = fc2.begin(); it != fc2.end(); ++it) { + for (auto it = fc2.cbegin(); it != fc2.cend(); ++it) { sum2[3 * (*it).atm1 + (*it).xyz1][(*it).xyz2] += (*it).fcs_val; } @@ -454,7 +454,7 @@ void Fcs_phonon::examine_translational_invariance(const int n, const unsigned in } } - for (std::vector::const_iterator it = fc2.begin(); it != fc2.end(); ++it) { + for (auto it = fc2.cbegin(); it != fc2.cend(); ++it) { sum2[3 * (*it).atm1 + (*it).xyz1][(*it).xyz2] += (*it).fcs_val; } } @@ -479,7 +479,7 @@ void Fcs_phonon::examine_translational_invariance(const int n, const unsigned in } } - for (std::vector::const_iterator it = fcs[i].begin(); it != fcs[i].end(); ++it) { + for (auto it = fcs[i].cbegin(); it != fcs[i].cend(); ++it) { j = (*it).pairs[0].index; k = 3 * (natmin * (*it).pairs[1].tran + (*it).pairs[1].index / 3) + (*it).pairs[1].index % 3; l = (*it).pairs[2].index % 3; @@ -510,7 +510,7 @@ void Fcs_phonon::examine_translational_invariance(const int n, const unsigned in } } - for (std::vector::const_iterator it = fcs[i].begin(); it != fcs[i].end(); ++it) { + for (auto it = fcs[i].cbegin(); it != fcs[i].cend(); ++it) { j = (*it).pairs[0].index; k = 3 * system->map_p2s_anharm[(*it).pairs[1].index / 3][(*it).pairs[1].tran] + (*it).pairs[1].index % 3; diff --git a/anphon/fcs_phonon.h b/anphon/fcs_phonon.h index 926422e2..6f6e5b06 100644 --- a/anphon/fcs_phonon.h +++ b/anphon/fcs_phonon.h @@ -35,7 +35,7 @@ namespace PHON_NS FcsClass(const FcsClass &obj) { fcs_val = obj.fcs_val; - for (std::vector::const_iterator it = obj.elems.begin(); it != obj.elems.end(); ++it) { + for (auto it = obj.elems.cbegin(); it != obj.elems.cend(); ++it) { elems.push_back(*it); } } @@ -51,7 +51,7 @@ namespace PHON_NS FcsClass(const double val, const std::vector vec) { fcs_val = val; - for (std::vector::const_iterator it = vec.begin(); it != vec.end(); ++it) { + for (auto it = vec.cbegin(); it != vec.cend(); ++it) { elems.push_back(*it); } } @@ -125,7 +125,7 @@ namespace PHON_NS { fcs_val = fcs_in; - for (std::vector::const_iterator it = pairs_in.begin(); it != pairs_in.end(); ++it) { + for (auto it = pairs_in.cbegin(); it != pairs_in.cend(); ++it) { pairs.push_back(*it); } } diff --git a/anphon/gruneisen.cpp b/anphon/gruneisen.cpp index c89d6718..7df5f766 100644 --- a/anphon/gruneisen.cpp +++ b/anphon/gruneisen.cpp @@ -180,8 +180,7 @@ void Gruneisen::calc_dfc2_reciprocal(std::complex **dphi2, double *xk_in } } - for (std::vector::const_iterator it = delta_fc2.begin(); - it != delta_fc2.end(); ++it) { + for (auto it = delta_fc2.cbegin(); it != delta_fc2.cend(); ++it) { atm1 = (*it).pairs[0].index / 3; xyz1 = (*it).pairs[0].index % 3; @@ -234,8 +233,7 @@ void Gruneisen::prepare_delta_fcs(const std::vector fcs_in, delta_fcs.clear(); fcs_aligned.clear(); - for (std::vector::const_iterator it = fcs_in.begin(); - it != fcs_in.end(); ++it) { + for (auto it = fcs_in.cbegin(); it != fcs_in.cend(); ++it) { fcs_aligned.push_back(FcsAlignedForGruneisen((*it).fcs_val, (*it).pairs)); } std::sort(fcs_aligned.begin(), fcs_aligned.end()); @@ -247,8 +245,7 @@ void Gruneisen::prepare_delta_fcs(const std::vector fcs_in, index_with_cell.clear(); set_index_uniq.clear(); - for (std::vector::const_iterator it = fcs_aligned.begin(); - it != fcs_aligned.end(); ++it) { + for (auto it = fcs_aligned.cbegin(); it != fcs_aligned.cend(); ++it) { index_now.clear(); index_with_cell.clear(); @@ -273,8 +270,7 @@ void Gruneisen::prepare_delta_fcs(const std::vector fcs_in, fcs_tmp /= static_cast(nmulti); if (std::abs(fcs_tmp) > eps15) { - for (std::set>::const_iterator it2 = set_index_uniq.begin(); - it2 != set_index_uniq.end(); ++it2) { + for (auto it2 = set_index_uniq.cbegin(); it2 != set_index_uniq.cend(); ++it2) { pairs_vec.clear(); @@ -317,8 +313,7 @@ void Gruneisen::prepare_delta_fcs(const std::vector fcs_in, fcs_tmp /= static_cast(nmulti); if (std::abs(fcs_tmp) > eps15) { - for (std::set>::const_iterator it2 = set_index_uniq.begin(); - it2 != set_index_uniq.end(); ++it2) { + for (auto it2 = set_index_uniq.cbegin(); it2 != set_index_uniq.cend(); ++it2) { pairs_vec.clear(); @@ -433,8 +428,8 @@ void Gruneisen::write_new_fcsxml(const std::string filename_xml, pt.put("Data.ForceConstants", ""); str_tmp.clear(); - for (std::vector::const_iterator it = fcs_phonon->force_constant_with_cell[0].begin(); - it != fcs_phonon->force_constant_with_cell[0].end(); ++it) { + for (auto it = fcs_phonon->force_constant_with_cell[0].cbegin(); + it != fcs_phonon->force_constant_with_cell[0].cend(); ++it) { ptree &child = pt.add("Data.ForceConstants.HARMONIC.FC2", double2string((*it).fcs_val)); @@ -447,7 +442,7 @@ void Gruneisen::write_new_fcsxml(const std::string filename_xml, + " " + boost::lexical_cast((*it).pairs[1].cell_s + 1)); } - for (std::vector::const_iterator it = delta_fc2.begin(); it != delta_fc2.end(); ++it) { + for (auto it = delta_fc2.cbegin(); it != delta_fc2.cend(); ++it) { if (std::abs((*it).fcs_val) < eps12) continue; @@ -464,8 +459,8 @@ void Gruneisen::write_new_fcsxml(const std::string filename_xml, } if (relaxation->quartic_mode) { - for (std::vector::const_iterator it = fcs_phonon->force_constant_with_cell[1].begin(); - it != fcs_phonon->force_constant_with_cell[1].end(); ++it) { + for (auto it = fcs_phonon->force_constant_with_cell[1].cbegin(); + it != fcs_phonon->force_constant_with_cell[1].cend(); ++it) { if ((*it).pairs[1].index > (*it).pairs[2].index) continue; @@ -485,7 +480,7 @@ void Gruneisen::write_new_fcsxml(const std::string filename_xml, + " " + boost::lexical_cast((*it).pairs[2].cell_s + 1)); } - for (std::vector::const_iterator it = delta_fc3.begin(); it != delta_fc3.end(); ++it) { + for (auto it = delta_fc3.cbegin(); it != delta_fc3.cend(); ++it) { if (std::abs((*it).fcs_val) < eps12) continue; diff --git a/anphon/gruneisen.h b/anphon/gruneisen.h index 6acf5550..72ce59dc 100644 --- a/anphon/gruneisen.h +++ b/anphon/gruneisen.h @@ -50,7 +50,7 @@ namespace PHON_NS { fcs_val = fcs_in; - for (std::vector::const_iterator it = pairs_in.begin(); it != pairs_in.end(); ++it) { + for (auto it = pairs_in.cbegin(); it != pairs_in.cend(); ++it) { pairs.push_back(*it); } } diff --git a/anphon/kpoint.cpp b/anphon/kpoint.cpp index f776caeb..73299973 100644 --- a/anphon/kpoint.cpp +++ b/anphon/kpoint.cpp @@ -230,7 +230,7 @@ void Kpoint::setup_kpoint_given(std::vector &kpinfo, if (mympi->my_rank == 0) { j = 0; - for (std::vector::const_iterator it = kpinfo.begin(); it != kpinfo.end(); ++it) { + for (auto it = kpinfo.cbegin(); it != kpinfo.cend(); ++it) { for (i = 0; i < 3; ++i) { #ifdef _USE_BOOST k[j][i] = boost::lexical_cast((*it).kpelem[i]); @@ -282,7 +282,7 @@ void Kpoint::setup_kpoint_band(std::vector &kpinfo, n = 0; i = 0; - for (std::vector::const_iterator it = kpinfo.begin(); it != kpinfo.end(); ++it) { + for (auto it = kpinfo.cbegin(); it != kpinfo.cend(); ++it) { kp_symbol[i][0] = (*it).kpelem[0]; kp_symbol[i][1] = (*it).kpelem[4]; #ifdef _USE_BOOST diff --git a/anphon/kpoint.h b/anphon/kpoint.h index c5e605f5..cc423373 100644 --- a/anphon/kpoint.h +++ b/anphon/kpoint.h @@ -33,7 +33,7 @@ namespace PHON_NS KpointList(const KpointList &obj) { knum = obj.knum; - for (std::vector::const_iterator it = obj.kval.begin(); it != obj.kval.end(); ++it) { + for (auto it = obj.kval.cbegin(); it != obj.kval.cend(); ++it) { kval.push_back(*it); } } @@ -41,7 +41,7 @@ namespace PHON_NS KpointList(const unsigned int knum_in, const std::vector vec) { knum = knum_in; - for (std::vector::const_iterator it = vec.begin(); it != vec.end(); ++it) { + for (auto it = vec.cbegin(); it != vec.cend(); ++it) { kval.push_back(*it); } } @@ -58,7 +58,7 @@ namespace PHON_NS KpointInp(const std::vector &obj) { - for (std::vector::const_iterator it = obj.begin(); it != obj.end(); ++it) { + for (auto it = obj.cbegin(); it != obj.cend(); ++it) { kpelem.push_back(*it); } } diff --git a/anphon/parsephon.cpp b/anphon/parsephon.cpp index a9c93588..7062787b 100644 --- a/anphon/parsephon.cpp +++ b/anphon/parsephon.cpp @@ -145,7 +145,7 @@ void Input::parse_general_vars() no_defaults = my_split(str_no_defaults, ' '); #endif - for (std::vector::iterator it = no_defaults.begin(); it != no_defaults.end(); ++it) { + for (auto it = no_defaults.begin(); it != no_defaults.end(); ++it) { if (general_var_dict.find(*it) == general_var_dict.end()) { error->exit("parse_general_vars", "The following variable is not found in &general input region: ", @@ -898,7 +898,7 @@ void Input::get_var_dict(const std::string keywords, #else std::vector strvec_tmp; strvec_tmp = my_split(keywords, ' '); - for (std::vector::iterator it = strvec_tmp.begin(); it != strvec_tmp.end(); ++it) { + for (auto it = strvec_tmp.begin(); it != strvec_tmp.end(); ++it) { keyword_set.insert(*it); } strvec_tmp.clear(); @@ -935,7 +935,7 @@ void Input::get_var_dict(const std::string keywords, #endif - for (std::vector::iterator it = str_entry.begin(); it != str_entry.end(); ++it) { + for (auto it = str_entry.begin(); it != str_entry.end(); ++it) { // Split the input entry by '=' #ifdef _USE_BOOST @@ -1008,7 +1008,7 @@ void Input::get_var_dict(const std::string keywords, #else str_entry = my_split(line_wo_comment, ';'); #endif - for (std::vector::iterator it = str_entry.begin(); it != str_entry.end(); ++it) { + for (auto it = str_entry.begin(); it != str_entry.end(); ++it) { // Split the input entry by '=' diff --git a/anphon/phonon_dos.cpp b/anphon/phonon_dos.cpp index 6f316c96..6ea8abf2 100644 --- a/anphon/phonon_dos.cpp +++ b/anphon/phonon_dos.cpp @@ -637,7 +637,7 @@ void Dos::calc_scattering_phase_space_with_Bose(double **eval, ks_l.clear(); unsigned int count = 0; - for (std::vector::const_iterator it = ks_g.begin(); it != ks_g.end(); ++it) { + for (auto it = ks_g.cbegin(); it != ks_g.cend(); ++it) { if (count % mympi->nprocs == mympi->my_rank) { ks_l.push_back(*it); } diff --git a/anphon/phonon_velocity.cpp b/anphon/phonon_velocity.cpp index 655fe645..8ab69eae 100644 --- a/anphon/phonon_velocity.cpp +++ b/anphon/phonon_velocity.cpp @@ -488,8 +488,7 @@ void Phonon_velocity::calc_derivative_dynmat_k(double *xk_in, } } - for (std::vector::const_iterator it = fc2_in.begin(); - it != fc2_in.end(); ++it) { + for (auto it = fc2_in.cbegin(); it != fc2_in.cend(); ++it) { atm1_p = (*it).atm1; atm2_s = (*it).atm2; diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index ca78a27d..67835e2a 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -263,7 +263,7 @@ void Relaxation::prepare_relative_vector(std::vector fcs_in, unsigned int tran_tmp; unsigned int icount = 0; - for (std::vector::const_iterator it = fcs_in.begin(); it != fcs_in.end(); ++it) { + for (auto it = fcs_in.cbegin(); it != fcs_in.cend(); ++it) { atm_super.clear(); atm_prim.clear(); @@ -317,7 +317,7 @@ void Relaxation::prepare_group_of_force_constants(std::vector arr_old.push_back(-1); } - for (std::vector::const_iterator it = fcs_in.begin(); it != fcs_in.end(); ++it) { + for (auto it = fcs_in.cbegin(); it != fcs_in.cend(); ++it) { arr_tmp.clear(); @@ -342,7 +342,7 @@ void Relaxation::prepare_group_of_force_constants(std::vector arr_old.push_back(-1); } - for (std::vector::const_iterator it = fcs_in.begin(); it != fcs_in.end(); ++it) { + for (auto it = fcs_in.cbegin(); it != fcs_in.cend(); ++it) { arr_tmp.clear(); @@ -2166,8 +2166,8 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, // Find a list of k points which satisfy the energy conservation - for (std::vector::const_iterator it = kpoint->kp_planes_tri[i].begin(); - it != kpoint->kp_planes_tri[i].end(); ++it) { + for (auto it = kpoint->kp_planes_tri[i].cbegin(); + it != kpoint->kp_planes_tri[i].cend(); ++it) { // K point indexes for each triangle for (k = 0; k < 3; ++k) knum_triangle[k] = (*it).knum[k]; @@ -2275,8 +2275,8 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (is = 0; is < ns; ++is) { for (js = 0; js < ns; ++js) { - for (std::vector>::const_iterator it2 = kplist_conserved[is][js][0].begin(); - it2 != kplist_conserved[is][js][0].end(); ++it2) { + for (auto it2 = kplist_conserved[is][js][0].cbegin(); + it2 != kplist_conserved[is][js][0].cend(); ++it2) { for (k = 0; k < 3; ++k) { xk_tmp[k] = (*it2)[k]; @@ -2298,8 +2298,8 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, i, 0)); } - for (std::vector>::const_iterator it2 = kplist_conserved[is][js][1].begin(); - it2 != kplist_conserved[is][js][1].end(); ++it2) { + for (auto it2 = kplist_conserved[is][js][1].cbegin(); + it2 != kplist_conserved[is][js][1].cend(); ++it2) { for (k = 0; k < 3; ++k) { xk_tmp[k] = (*it2)[k]; diff --git a/anphon/relaxation.h b/anphon/relaxation.h index 553bcb09..3ed53761 100644 --- a/anphon/relaxation.h +++ b/anphon/relaxation.h @@ -28,7 +28,7 @@ namespace PHON_NS KsList(const KsList &a) { - for (std::vector::const_iterator p = a.ks.begin(); p != a.ks.end(); ++p) { + for (auto p = a.ks.cbegin(); p != a.ks.cend(); ++p) { ks.push_back(*p); } symnum = a.symnum; @@ -58,7 +58,7 @@ namespace PHON_NS KsListGroup(const std::vector &a) { - for (std::vector::const_iterator it = a.begin(); it != a.end(); ++it) { + for (auto it = a.cbegin(); it != a.cend(); ++it) { group.push_back(*it); } } diff --git a/anphon/symmetry_core.cpp b/anphon/symmetry_core.cpp index 4ec611fb..3928dcfb 100644 --- a/anphon/symmetry_core.cpp +++ b/anphon/symmetry_core.cpp @@ -105,7 +105,7 @@ void Symmetry::setup_symmetry_operation(int N, ofs_sym.open(file_sym.c_str(), std::ios::out); ofs_sym << nsym << std::endl; - for (std::vector::iterator p = SymmList.begin(); p != SymmList.end(); ++p) { + for (auto p = SymmList.begin(); p != SymmList.end(); ++p) { for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { ofs_sym << std::setw(4) << (*p).rot[i][j]; @@ -361,7 +361,7 @@ void Symmetry::find_crystal_symmetry(int N, CrystalSymmList.push_back(SymmetryOperation(rot_int, tran)); - for (std::vector::iterator it_latsym = LatticeSymmList.begin(); it_latsym != LatticeSymmList.end(); ++it_latsym) { + for (auto it_latsym = LatticeSymmList.begin(); it_latsym != LatticeSymmList.end(); ++it_latsym) { iat = atomclass[0][0]; @@ -498,7 +498,7 @@ void Symmetry::gensym_withmap(double **x, memory->allocate(map_tmp, natmin); - for (std::vector::iterator isym = SymmList.begin(); isym != SymmList.end(); ++isym) { + for (auto isym = SymmList.begin(); isym != SymmList.end(); ++isym) { for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { diff --git a/anphon/system.cpp b/anphon/system.cpp index 71b99f3a..0704e8c4 100644 --- a/anphon/system.cpp +++ b/anphon/system.cpp @@ -745,7 +745,7 @@ void System::setup_atomic_class(unsigned int N, for (i = 0; i < N; ++i) { int count = 0; - for (std::set::iterator it = set_type.begin(); it != set_type.end(); ++it) { + for (auto it = set_type.begin(); it != set_type.end(); ++it) { if (noncollinear) { if (kd[i] == (*it).element) { atomlist_class[count].push_back(i); From feeb583a0ba8f8e1be679bc67f6ef62800052156 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 2 Nov 2017 22:39:59 +0900 Subject: [PATCH 45/81] Added description of input parameters for SCPH calculations --- docs/source/input/inputanphon.rst | 115 +++++++++++++++++++++++++++++- docs/source/intro.rst | 14 ++-- 2 files changed, 121 insertions(+), 8 deletions(-) diff --git a/docs/source/input/inputanphon.rst b/docs/source/input/inputanphon.rst index 3a0f127c..218a9c30 100644 --- a/docs/source/input/inputanphon.rst +++ b/docs/source/input/inputanphon.rst @@ -33,12 +33,15 @@ List of input variables * **MODE**-tag = phonons | RTA ========= ============================================================== - phonons | Calculate phonon dispersion relations, phonon DOS, + phonons | Calculate phonon dispersion relation, phonon DOS, | Gr\ |umulaut_u|\ neisen parameters etc. RTA | Calculate phonon lifetimes and lattice thermal conductivity | based on the Boltzmann transport equation (BTE) | with the relaxation time approximation (RTA). + + SCPH | Calculate temperature dependent phonon dispersion curves + | by the self-consistent phonon method. ========= ============================================================== :Default: None @@ -120,7 +123,7 @@ List of input variables ```` -* NONALAYTIC-tag = 0 | 1 | 2 +* NONALAYTIC-tag = 0 | 1 | 2 | 3 === =================================================================================== 0 | Non-analytic correction is not considered. @@ -128,6 +131,8 @@ List of input variables 1 | Include the non-analytic correction by the damping method proposed by Parlinski. 2 | Include the non-analytic correction by the mixed-space approach + + 3 | Include the non-analytic correction by the Ewald method === =================================================================================== :Default: 0 @@ -219,6 +224,112 @@ List of input variables ```` +"&scph"-field (Read only when ``MODE = SCPH``) +++++++++++++++++++++++++++++++++++++++++++++++ + +* KMESH_INTERPOLATE = k1, k2, k3 + + :Default: None + :Type: Array of integers + :Description: In the iteration process of the SCPH equation, the interpolation is done using the + :math:`k` mesh defined by ``KMESH_INTERPOLATE``. + +```` + +* KMESH_SCPH = k1, k2, k3 + + :Default: None + :Type: Array of integers + :Description: This :math:`k` mesh is used for the inner loop of the SCPH equation. + Each value of ``KMESH_SCPH`` must be equal to or a multiple of the number of ``KMESH_INTERPOLATE`` in the same direction. + +```` + +* SELF_OFFDIAG = 0 | 1 + + === ================================================================================ + 0 Neglect the off-diagonal elements of the loop diagram in the SCPH calculation + 1 Consider the off-diagonal elements of the loop diagram in the SCPH calculation + === ================================================================================ + + :Default: 0 + :Type: Integer + :Description: ``SELF_OFFDIAG = 1`` is more accurate, but expensive. + +```` + +* TOL_SCPH-tag: Stopping criterion of the SCPH iteration + + :Default: 1.0e-10 + :Type: Double + :Description: The SCPH iteration stops when both :math:`[\frac{1}{N_{q}}\sum_{q} (\Omega_{q}^{(i)}-\Omega_{q}^{(i-1)})^{2}]^{1/2}` < ``TOL_SCPH`` and :math:`(\Omega_{q}^{(i)})^{2} \geq 0 \; (\forall q)` are satisfied. Here, :math:`\Omega_{q}^{(i)}` is the anharmonic phonon frequency in the :math:`i`\ th iteration and :math:`q` is the phonon modes at the irreducible momentum grid of ``KMESH_INTERPOLATE``. + +```` + +* MIXALPHA-tag: Mixing parameter used in the SCPH iteration + + :Default: 0.1 + :Type: Double + +```` + +* MAXITER-tag: Maximum number of the SCPH iteration + + :Default: 1000 + :Type: Integer + +```` + +* LOWER_TEMP = 0 | 1 + + === =============================================================================== + 0 The SCPH iteration start from ``TMIN`` to ``TMAX``. (Raise the temperature) + 1 The SCPH iteration start from ``TMAX`` to ``TMIN``. (Lower the temperature) + === =============================================================================== + + :Default: 1 + :Type: Integer + +```` + +* WARMSTART = 0 | 1 + + === =============================================================================== + 0 SCPH iteration is initialized by harmonic frequencies and eigenvectors + 1 SCPH iteration is initialized by the solution of the previous temperature + === =============================================================================== + + :Default: 1 + :Type: Integer + :Description: ``WARMSTART = 1`` usually improves the convergence. + +```` + +* IALGO = 0 | 1 + + === =============================================================================== + 0 MPI parallelization for the :math:`k` point + 1 MPI parallelization for the phonon branch + === =============================================================================== + + :Default: 0 + :Type: Integer + :Description: Use ``IALGO = 1`` when the primitive cell contains many atoms and the number of :math:`k` points is small. + +```` + +* RESTART_SCPH = 0 | 1 + + === ============================================================== + 0 Perform a SCPH calculation from scratch + 1 Skip a SCPH iteration by loading a precalculated result + === ============================================================== + + :Default: 1 if the file ``PREFIX.scph_dymat`` exists in the working directory; 0 otherwise + :Type: Integer + + +```` "&cell"-field +++++++++++++ diff --git a/docs/source/intro.rst b/docs/source/intro.rst index 48fbda2a..74792b81 100644 --- a/docs/source/intro.rst +++ b/docs/source/intro.rst @@ -27,7 +27,7 @@ General * Extraction of harmonic and anharmonic force constants based on the supercell approach * Applicable to any crystal structures and low-dimensional systems * Accurate treatment of translational and rotational invariance -* Interface to VASP, Quantum-ESPRESSO, and xTAPP codes +* Interface to VASP, Quantum-ESPRESSO, xTAPP, and LAMMPS codes * Mainly written in C++, parallelized with MPI+OpenMP Harmonic properties @@ -53,6 +53,7 @@ Anharmonic properties * Phonon linewidth due to 3-phonon interactions * Phonon frequency shift due to 3- and 4-phonon interactions * Temperature-dependent effective potential method +* Self-consisitent phonon (SCPH) calculation Links @@ -87,9 +88,10 @@ Please cite the following article when you use ALAMODE: Acknowledgement --------------- -This project was supported by a Grant-in-Aid for Scientific Research on Innovative Areas -'Materials Design through Computics: Complex Correlation and Non-Equilibrium Dynamics'. -(http://computics-material.jp) +This project is/was partially supported by the following projects: + +* Grant-in-Aid for Young Scientists (B) (16K17724) +* Grant-in-Aid for Scientific Research on Innovative Areas 'Materials Design through Computics: Complex Correlation and Non-Equilibrium Dynamics'. (http://computics-material.jp) Author & Contact @@ -99,8 +101,8 @@ Author & Contact -Department of Applied Physics, -The University of Tokyo, Japan +International Center for Young Scientists (ICYS), +National Institute for Material Science (NIMS), Japan If you have any questions, suggestions, and problems regarding ALAMODE, please feel free to contact the author. From 92cdaf04886f65d050ccc6f5846a7e0be0e46523 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Thu, 2 Nov 2017 23:51:09 +0900 Subject: [PATCH 46/81] Tested different format of force constant --- alm/writes.cpp | 46 +++++++++++++++++++++++++++++++++++++++++++--- 1 file changed, 43 insertions(+), 3 deletions(-) diff --git a/alm/writes.cpp b/alm/writes.cpp index d20581e1..3259179d 100644 --- a/alm/writes.cpp +++ b/alm/writes.cpp @@ -4,7 +4,7 @@ Copyright (c) 2014, 2015, 2016 Terumasa Tadano This file is distributed under the terms of the MIT license. - Please see the file 'LICENCE.txt' in the root directory + Please see the file 'LICENCE.txt' in the root directory or http://opensource.org/licenses/mit-license.php for information. */ @@ -490,7 +490,7 @@ void Writes::write_misc_xml() std::sort(fcs->fc_set[0].begin(), fcs->fc_set[0].end()); - for (std::vector::iterator it = fcs->fc_set[0].begin(); + for (std::vector::iterator it = fcs->fc_set[0].begin(); it != fcs->fc_set[0].end(); ++it) { FcProperty fctmp = *it; ip = fctmp.mother; @@ -525,7 +525,7 @@ void Writes::write_misc_xml() std::sort(fcs->fc_set[order].begin(), fcs->fc_set[order].end()); - for (std::vector::iterator it = fcs->fc_set[order].begin(); + for (std::vector::iterator it = fcs->fc_set[order].begin(); it != fcs->fc_set[order].end(); ++it) { FcProperty fctmp = *it; ip = fctmp.mother + ishift; @@ -647,6 +647,46 @@ void Writes::write_hessian() memory->deallocate(hessian); std::cout << " Complete Hessian matrix : " << files->file_hes << std::endl; + + /* + std::string file_fc2 = files->job_title + ".fc2"; + std::ofstream ofs_fc2; + ofs_fc2.open(file_fc2.c_str(), std::ios::out); + ofs_fc2 << " # iat, icrd, jat, icrd, icell, relvec, fc2" << std::endl; + double vec[3]; + for (std::vector::iterator it = fcs->fc_set[0].begin(); + it != fcs->fc_set[0].end(); ++it) { + FcProperty fctmp = *it; + ip = fctmp.mother; + + for (i = 0; i < 2; ++i) pair_tmp[i] = fctmp.elems[i] / 3; + for (itran = 0; itran < symmetry->ntran; ++itran) { + for (i = 0; i < 2; ++i) { + pair_tran[i] = symmetry->map_sym[pair_tmp[i]][symmetry->symnum_tran[itran]]; + } + for (std::vector::iterator + it2 = interaction->mindist_pairs[pair_tran[0]][pair_tran[1]].begin(); + it2 != interaction->mindist_pairs[pair_tran[0]][pair_tran[1]].end(); ++it2) { + int multiplicity = interaction->mindist_pairs[pair_tran[0]][pair_tran[1]].size(); + for (i = 0; i < 3; ++i) { + vec[i] = interaction->x_image[(*it2).cell][pair_tran[1]][i] + - interaction->x_image[0][pair_tran[0]][i]; + } + ofs_fc2 << std::setw(5) << pair_tran[0] + 1 << std::setw(5) << fctmp.elems[0] % 3 + 1; + ofs_fc2 << std::setw(5) << pair_tran[1] + 1 << std::setw(5) << fctmp.elems[1] % 3 + 1; + ofs_fc2 << std::setw(5) << (*it2).cell + 1; + ofs_fc2 << std::setw(15) << vec[0]; + ofs_fc2 << std::setw(15) << vec[1]; + ofs_fc2 << std::setw(15) << vec[2]; + + ofs_fc2 << std::setw(15) + << fitting->params[ip] * fctmp.coef / static_cast(multiplicity); + ofs_fc2 << std::endl; + } + } + } + ofs_fc2.close(); + */ } std::string Writes::double2string(const double d, const int nprec) From b64d1c32f9dbe8142d9cf05fadb3781a14908d86 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Thu, 2 Nov 2017 23:56:51 +0900 Subject: [PATCH 47/81] Added license header in scph.{cpp,h} --- anphon/scph.cpp | 10 ++++++++++ anphon/scph.h | 10 ++++++++++ 2 files changed, 20 insertions(+) diff --git a/anphon/scph.cpp b/anphon/scph.cpp index a3293a05..d1f4c61a 100644 --- a/anphon/scph.cpp +++ b/anphon/scph.cpp @@ -1,3 +1,13 @@ +/* + scph.cpp + + Copyright (c) 2015 Terumasa Tadano + + This file is distributed under the terms of the MIT license. + Please see the file 'LICENCE.txt' in the root directory + or http://opensource.org/licenses/mit-license.php for information. +*/ + #include "mpi_common.h" #include "scph.h" #include "dynamical.h" diff --git a/anphon/scph.h b/anphon/scph.h index 15938948..4c10979d 100644 --- a/anphon/scph.h +++ b/anphon/scph.h @@ -1,3 +1,13 @@ +/* + scph.h + + Copyright (c) 2015 Terumasa Tadano + + This file is distributed under the terms of the MIT license. + Please see the file 'LICENCE.txt' in the root directory + or http://opensource.org/licenses/mit-license.php for information. +*/ + #pragma once #include "pointers.h" From 725383e6056b1fb71c3bb9a18b97acc8c95236bb Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Fri, 3 Nov 2017 00:41:00 +0900 Subject: [PATCH 48/81] Implement a seperate parser for the &scph field. --- anphon/parsephon.cpp | 255 +++++++++++++++++++++++---------------- anphon/parsephon.h | 1 + anphon/write_phonons.cpp | 7 ++ 3 files changed, 161 insertions(+), 102 deletions(-) diff --git a/anphon/parsephon.cpp b/anphon/parsephon.cpp index 7062787b..5cc48154 100644 --- a/anphon/parsephon.cpp +++ b/anphon/parsephon.cpp @@ -91,45 +91,45 @@ void Input::parce_input(int narg, char **arg) error->exit("parse_input", "&kpoint entry not found in the input file"); parse_kpoints(); + + if (phon->mode == "SCPH") { + if (!locate_tag("&scph")) + error->exit("parse_input", + "&scph entry not found in the input file"); + parse_scph_vars(); + } } + void Input::parse_general_vars() { // Read input parameters in the &general-field. int i; int nsym, nbands, ismear, nkd; - unsigned int maxiter; unsigned int nonanalytic; - unsigned int ialgo_scph; double *masskd; double Tmin, Tmax, dT, na_sigma, epsilon; double emin, emax, delta_e; - double tolerance, tolerance_scph; - double mixalpha; + double tolerance; double prec_ewald; bool printsymmetry; - bool restart, restart_scph; + bool restart; bool sym_time_reversal, use_triplet_symmetry; bool selenergy_offdiagonal; bool update_fc2; - bool lower_temp, warm_start; struct stat st; std::string prefix, mode, fcsinfo, fc2info; std::string borninfo, file_result; - std::string file_dymat; std::string *kdname; std::string str_tmp; std::string str_allowed_list = "PREFIX MODE NSYM TOLERANCE PRINTSYM FCSXML FC2XML TMIN TMAX DT \ NBANDS NONANALYTIC BORNINFO NA_SIGMA ISMEAR EPSILON EMIN EMAX DELTA_E \ - RESTART TREVSYM NKD KD MASS TRISYM KMESH_SCPH KMESH_INTERPOLATE \ - MIXALPHA MAXITER RESTART_SCPH IALGO SELF_OFFDIAG PREC_EWALD TOL_SCPH \ - LOWER_TEMP WARMSTART"; + RESTART TREVSYM NKD KD MASS TRISYM PREC_EWALD"; std::string str_no_defaults = "PREFIX MODE FCSXML NKD KD MASS"; - std::vector no_defaults, celldim_v; + std::vector no_defaults; std::vector kdname_v, masskd_v; - std::vector kmesh_v, kmesh_interpolate_v; std::map general_var_dict; if (from_stdin) { @@ -157,7 +157,6 @@ void Input::parse_general_vars() mode = general_var_dict["MODE"]; file_result = prefix + ".result"; - file_dymat = prefix + ".scph_dymat"; std::transform(mode.begin(), mode.end(), mode.begin(), toupper); assign_val(nsym, "NSYM", general_var_dict); @@ -202,7 +201,6 @@ void Input::parse_general_vars() nonanalytic = 0; nsym = 0; tolerance = 1.0e-6; - tolerance_scph = 1.0e-10; printsymmetry = false; sym_time_reversal = false; use_triplet_symmetry = true; @@ -218,15 +216,6 @@ void Input::parse_general_vars() restart = false; } - // if file_dymat exists in the current directory, - // restart mode will be automatically turned on for SCPH calculations. - - if (stat(file_dymat.c_str(), &st) == 0) { - restart_scph = true; - } else { - restart_scph = false; - } - nbands = -1; borninfo = ""; fc2info = ""; @@ -235,13 +224,6 @@ void Input::parse_general_vars() epsilon = 10.0; na_sigma = 0.1; - maxiter = 1000; - mixalpha = 0.1; - selenergy_offdiagonal = true; - ialgo_scph = 0; - lower_temp = true; - warm_start = true; - // Assign given values assign_val(Tmin, "TMIN", general_var_dict); @@ -259,7 +241,6 @@ void Input::parse_general_vars() assign_val(nonanalytic, "NONANALYTIC", general_var_dict); assign_val(restart, "RESTART", general_var_dict); - assign_val(restart_scph, "RESTART_SCPH", general_var_dict); assign_val(nbands, "NBANDS", general_var_dict); assign_val(borninfo, "BORNINFO", general_var_dict); @@ -269,18 +250,8 @@ void Input::parse_general_vars() assign_val(epsilon, "EPSILON", general_var_dict); assign_val(na_sigma, "NA_SIGMA", general_var_dict); - assign_val(use_triplet_symmetry, "TRISYM", general_var_dict); - assign_val(maxiter, "MAXITER", general_var_dict); - assign_val(mixalpha, "MIXALPHA", general_var_dict); - assign_val(selenergy_offdiagonal, "SELF_OFFDIAG", general_var_dict); - assign_val(ialgo_scph, "IALGO", general_var_dict); - assign_val(tolerance_scph, "TOL_SCPH", general_var_dict); - assign_val(lower_temp, "LOWER_TEMP", general_var_dict); - assign_val(warm_start, "WARMSTART", general_var_dict); - - // Inserted part if (nonanalytic == 3) { assign_val(prec_ewald, "PREC_EWALD", general_var_dict); if (prec_ewald <= 0.0 || prec_ewald >= 1.0) { @@ -295,54 +266,6 @@ void Input::parse_general_vars() } else { ewald->is_longrange = 0; } - // Inserted part end - - str_tmp = general_var_dict["KMESH_SCPH"]; - - if (!str_tmp.empty()) { - - std::istringstream is(str_tmp); - - while (1) { - str_tmp.clear(); - is >> str_tmp; - if (str_tmp.empty()) { - break; - } - kmesh_v.push_back(my_cast(str_tmp)); - } - - if (kmesh_v.size() != 3) { - error->exit("parse_general_vars", "The number of entries for KMESH_SCPH has to be 3."); - } - } else { - if (mode == "SCPH") { - error->exit("parse_general_vars", "Please specify KMESH_SCPH for mode = SCPH"); - } - } - - str_tmp = general_var_dict["KMESH_INTERPOLATE"]; - if (!str_tmp.empty()) { - - std::istringstream is(str_tmp); - - while (1) { - str_tmp.clear(); - is >> str_tmp; - if (str_tmp.empty()) { - break; - } - kmesh_interpolate_v.push_back(my_cast(str_tmp)); - } - - if (kmesh_interpolate_v.size() != 3) { - error->exit("parse_general_vars", "The number of entries for KMESH_INTERPOLATE has to be 3."); - } - } else { - if (mode == "SCPH") { - error->exit("parse_general_vars", "Please specify KMESH_INTERPOLATE for mode = SCPH"); - } - } if (nonanalytic > 3) { error->exit("parse_general_vars", "NONANALYTIC-tag can take 0, 1, 2, or 3."); @@ -394,26 +317,154 @@ void Input::parse_general_vars() integration->ismear = ismear; relaxation->use_triplet_symmetry = use_triplet_symmetry; - if (mode == "SCPH") { - for (i = 0; i < 3; ++i) { - scph->kmesh_scph[i] = kmesh_v[i]; - scph->kmesh_interpolate[i] = kmesh_interpolate_v[i]; + general_var_dict.clear(); +} + +void Input::parse_scph_vars() +{ + // Read input parameters in the &scph-field. + + int i; + unsigned int maxiter; + unsigned int ialgo_scph; + double tolerance_scph; + double mixalpha; + bool restart_scph; + bool selenergy_offdiagonal; + bool lower_temp, warm_start; + + struct stat st; + std::string file_dymat; + std::string str_tmp; + std::string str_allowed_list = "KMESH_SCPH KMESH_INTERPOLATE MIXALPHA MAXITER RESTART_SCPH IALGO \ + SELF_OFFDIAG TOL_SCPH LOWER_TEMP WARMSTART"; + std::string str_no_defaults = "KMESH_SCPH KMESH_INTERPOLATE"; + std::vector no_defaults; + std::vector kmesh_v, kmesh_interpolate_v; + std::map scph_var_dict; + + if (from_stdin) { + std::cin.ignore(); + } else { + ifs_input.ignore(); + } + + get_var_dict(str_allowed_list, scph_var_dict); +#if _USE_BOOST + boost::split(no_defaults, str_no_defaults, boost::is_space()); +#else + no_defaults = my_split(str_no_defaults, ' '); +#endif + + for (auto it = no_defaults.begin(); it != no_defaults.end(); ++it) { + if (scph_var_dict.find(*it) == scph_var_dict.end()) { + error->exit("parse_general_vars", + "The following variable is not found in &scph input region: ", + (*it).c_str()); + } + } + + file_dymat = this->job_title + ".scph_dymat"; + + // Default values + + tolerance_scph = 1.0e-10; + maxiter = 1000; + mixalpha = 0.1; + selenergy_offdiagonal = true; + ialgo_scph = 0; + lower_temp = true; + warm_start = true; + + // if file_dymat exists in the current directory, + // restart mode will be automatically turned on for SCPH calculations. + + if (stat(file_dymat.c_str(), &st) == 0) { + restart_scph = true; + } else { + restart_scph = false; + } + + // Assign given values + + assign_val(restart_scph, "RESTART_SCPH", scph_var_dict); + assign_val(maxiter, "MAXITER", scph_var_dict); + assign_val(mixalpha, "MIXALPHA", scph_var_dict); + assign_val(selenergy_offdiagonal, "SELF_OFFDIAG", scph_var_dict); + assign_val(ialgo_scph, "IALGO", scph_var_dict); + assign_val(tolerance_scph, "TOL_SCPH", scph_var_dict); + assign_val(lower_temp, "LOWER_TEMP", scph_var_dict); + assign_val(warm_start, "WARMSTART", scph_var_dict); + + str_tmp = scph_var_dict["KMESH_SCPH"]; + + if (!str_tmp.empty()) { + + std::istringstream is(str_tmp); + + while (1) { + str_tmp.clear(); + is >> str_tmp; + if (str_tmp.empty()) { + break; + } + kmesh_v.push_back(my_cast(str_tmp)); + } + + if (kmesh_v.size() != 3) { + error->exit("parse_general_vars", + "The number of entries for KMESH_SCPH has to be 3."); + } + } else { + error->exit("parse_general_vars", + "Please specify KMESH_SCPH for mode = SCPH"); + } + + str_tmp = scph_var_dict["KMESH_INTERPOLATE"]; + if (!str_tmp.empty()) { + + std::istringstream is(str_tmp); + + while (1) { + str_tmp.clear(); + is >> str_tmp; + if (str_tmp.empty()) { + break; + } + kmesh_interpolate_v.push_back(my_cast(str_tmp)); } - scph->mixalpha = mixalpha; - scph->maxiter = maxiter; - scph->restart_scph = restart_scph; - scph->selfenergy_offdiagonal = selenergy_offdiagonal; - scph->ialgo = ialgo_scph; - scph->tolerance_scph = tolerance_scph; - scph->lower_temp = lower_temp; - scph->warmstart_scph = warm_start; + + if (kmesh_interpolate_v.size() != 3) { + error->exit("parse_general_vars", + "The number of entries for KMESH_INTERPOLATE has to be 3."); + } + } else { + error->exit("parse_general_vars", + "Please specify KMESH_INTERPOLATE for mode = SCPH"); + } + + // Copy the values to appropriate classes. + + for (i = 0; i < 3; ++i) { + scph->kmesh_scph[i] = kmesh_v[i]; + scph->kmesh_interpolate[i] = kmesh_interpolate_v[i]; } + scph->mixalpha = mixalpha; + scph->maxiter = maxiter; + scph->restart_scph = restart_scph; + scph->selfenergy_offdiagonal = selenergy_offdiagonal; + scph->ialgo = ialgo_scph; + scph->tolerance_scph = tolerance_scph; + scph->lower_temp = lower_temp; + scph->warmstart_scph = warm_start; + kmesh_v.clear(); kmesh_interpolate_v.clear(); - general_var_dict.clear(); + scph_var_dict.clear(); } + void Input::parse_analysis_vars(const bool use_default_values) { // Read input parameters in the &analysis field. diff --git a/anphon/parsephon.h b/anphon/parsephon.h index ae70c519..b7cdd77d 100644 --- a/anphon/parsephon.h +++ b/anphon/parsephon.h @@ -42,6 +42,7 @@ namespace PHON_NS int locate_tag(std::string); void parse_general_vars(); void parse_analysis_vars(const bool); + void parse_scph_vars(); void parse_cell_parameter(); void parse_kpoints(); void get_var_dict(std::string, std::map &); diff --git a/anphon/write_phonons.cpp b/anphon/write_phonons.cpp index 00abc3eb..a7c06129 100644 --- a/anphon/write_phonons.cpp +++ b/anphon/write_phonons.cpp @@ -106,6 +106,13 @@ void Writes::write_input_vars() std::cout << " TRISYM = " << relaxation->use_triplet_symmetry << std::endl; std::cout << std::endl; } else if (phon->mode == "SCPH") { + std::cout << " Scph:" << std::endl; + std::cout << " KMESH_INTERPOLATE = "; + for (i = 0; i < 3; ++i) std::cout << std::setw(5) << scph->kmesh_interpolate[i]; + std::cout << std::endl; + std::cout << " KMESH_SCPH = "; + for (i = 0; i < 3; ++i) std::cout << std::setw(5) << scph->kmesh_scph[i]; + std::cout << std::endl; std::cout << " SELF_OFFDIAG = " << scph->selfenergy_offdiagonal << std::endl; std::cout << " IALGO = " << scph->ialgo << std::endl << std::endl; std::cout << " RESTART_SCPH = " << scph->restart_scph << std::endl; From 85291b0c12d22e50ef696c97f90d0418b09640a7 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sat, 4 Nov 2017 20:09:42 +0900 Subject: [PATCH 49/81] Added description about SCPH formalism --- docs/source/formalism/formalism_anphon.rst | 48 ++++++++++++++++++++++ 1 file changed, 48 insertions(+) diff --git a/docs/source/formalism/formalism_anphon.rst b/docs/source/formalism/formalism_anphon.rst index 4344290b..536cc9d7 100644 --- a/docs/source/formalism/formalism_anphon.rst +++ b/docs/source/formalism/formalism_anphon.rst @@ -385,6 +385,52 @@ for numerical evaluations of Brillouin zone integration containing :math:`\delta When the tetrahedron method is used, the ``EPSILON``-tag is neglected. We recommend using the tetrahedron method whenever possible. + +Self-consistent phonon (SCPH) calculation +----------------------------------------- + +The self-consistent phonon mode (``MODE = SCPH``) computes temperature-dependent phonon frequencies by solving the following equation self-consistently [6]_: + +.. math:: + :label: scph_v_iter + + V_{\boldsymbol{q}ij}^{[n]} = \omega_{\boldsymbol{q}i}^{2}\delta_{ij}+\frac{1}{2}\sum_{\boldsymbol{q}_{1},k,\ell}F_{\boldsymbol{q}\boldsymbol{q}_{1},ijk\ell}\mathcal{K}_{\boldsymbol{q}_{1},k\ell}^{[n-1]}. + +Here, :math:`\omega_{\boldsymbol{q}j}` is the harmonic phonon frequency and :math:`F_{\boldsymbol{q}\boldsymbol{q}_{1},ijk\ell} = \Phi(\boldsymbol{q}i;-\boldsymbol{q}j;\boldsymbol{q}_{1}k;-\boldsymbol{q}_{1}\ell)` is the reciprocal representation of fourth-order force constants. The updated phonon frequency in the :math:`n`\ th iteration is obtained by diagonalizing the matrix :math:`V_{\boldsymbol{q}ij}^{[n]}` as + +.. math:: + + \Lambda^{[n]}_{\boldsymbol{q}} = C^{[n]\dagger}_{\boldsymbol{q}}V^{[n]}_{\boldsymbol{q}}C^{[n]}_{\boldsymbol{q}}, + +where :math:`\omega_{\boldsymbol{q}j}^{[n]} = (\Lambda^{[n]}_{\boldsymbol{q}jj})^{\frac{1}{2}}` and :math:`C^{[n]}_{\boldsymbol{q}}` is the unitary matrix that transforms the harmonic phonon eigenvectors into anharmonic ones as :math:`W^{[n]}_{\boldsymbol{q}} = W_{\boldsymbol{q}}C^{[n]}_{\boldsymbol{q}}`. The matrix :math:`\mathcal{K}` in Eq. :eq:`scph_v_iter` is defined as + +.. math:: + + \mathcal{K}_{\boldsymbol{q},ij}^{[n]} &= \alpha K_{\boldsymbol{q},ij}^{[n]} + (1-\alpha) K_{\boldsymbol{q},ij}^{[n-1]}, \\ + K_{\boldsymbol{q},ij}^{[n]} + &= \sum_{k} C_{\boldsymbol{q},ki}^{[n]} C_{\boldsymbol{q},kj}^{[n]*} \frac{\hbar\big[1+2n(\omega_{\boldsymbol{q}_{1}k}^{[n]})\big]}{2\omega_{\boldsymbol{q}_{1}k}^{[n]}}. + +:math:`\alpha` is the mixing parameter, which can be changed via the ``MIXALPHA`` tag. + +The SCPH equation is solved on the irreducible :math:`\boldsymbol{q}` grid defined by the ``KMESH_INTERPOLATE`` tag. +The :math:`\boldsymbol{q}_{1}` grid in Eq. :eq:`scph_v_iter`, given by the ``KMESH_SCPH`` tag, +can be finer than the :math:`\boldsymbol{q}` grid. After the SCPH iteration converges, the code computes the anharmonic correction to the harmonic force constant :math:`\Delta D(\boldsymbol{r}(\ell))` as follows: + +.. math:: + + &\Delta D(\boldsymbol{r}(\ell)) = \frac{1}{N_{q}}\sum_{\boldsymbol{q}} \Delta D(\boldsymbol{q}) e^{-i\boldsymbol{q}\cdot\boldsymbol{r}(\ell)}, \\ + &\Delta D(\boldsymbol{q}) = D_{\mathrm{SCPH}}(\boldsymbol{q}) - D_{\mathrm{Harmonic}}(\boldsymbol{q}), \\ + &D_{\mathrm{SCPH}}(\boldsymbol{q}) = W_{\boldsymbol{q}}C_{\boldsymbol{q}}^{[n]}\Lambda_{\boldsymbol{q}}^{[n]}C_{\boldsymbol{q}}^{[n]\dagger}W_{\boldsymbol{q}}^{\dagger}. + +:math:`\Delta D(\boldsymbol{r}(\ell))` is saved in ``PREFIX.scph_fc2_correction``. + +The most computationally expensive part is the calculation of matrix elements of :math:`F_{\boldsymbol{q}\boldsymbol{q}_{1},ijk\ell}`. +When ``SELF_OFFDIAG = 0`` (default), the code only computes the elements of :math:`F_{\boldsymbol{q}\boldsymbol{q}_{1},iikk}`. +Therefore, the computational complexity is :math:`\mathcal{O}(N_{q}^{\mathrm{irred.}}N_{q_{1}}m^{2})`. +When ``SELF_OFFDIAG = 1``, the off-diagonal elements are also calculated, and the computational complexity is :math:`\mathcal{O}(N_{q}^{\mathrm{irred.}}N_{q_{1}}m^{4})`. + + + ```` .. [1] K\. Parlinski, Z. Q. Li, and Y. Kawazoe, Phys. Rev. Lett. **81**, 3298 (1998). @@ -396,3 +442,5 @@ We recommend using the tetrahedron method whenever possible. .. [4] S\. -I. Tamura, Phys. Rev. B **27**, 858 (1983). .. [5] P\. E. Bl\ |umulaut_o|\ chl, O. Jepsen, and O. K. Andersen, Phys. Rev. B **49**, 1450555 (1994). + +.. [6] T\. Tadano and S. Tsuneyuki, Phys. Rev. B **92**, 054301 (2015). From 23a77a63cdc476570152165f7ff83f1a1bad3db6 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sat, 4 Nov 2017 20:15:22 +0900 Subject: [PATCH 50/81] Modified the version --- docs/source/conf.py | 4 ++-- include/version.h | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/docs/source/conf.py b/docs/source/conf.py index a1f5db8d..e4076b56 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -60,9 +60,9 @@ # built documents. # # The short X.Y version. -version = '0.9' +version = '1.0' # The full version, including alpha/beta/rc tags. -release = '0.9.8' +release = '1.0.0' # The language for content autogenerated by Sphinx. Refer to documentation # for a list of supported languages. diff --git a/include/version.h b/include/version.h index b9bce1c3..07aa7adf 100644 --- a/include/version.h +++ b/include/version.h @@ -12,4 +12,4 @@ #include -static const std::string ALAMODE_VERSION = "0.9.8"; +static const std::string ALAMODE_VERSION = "1.0.0 RC"; From 6edb59da9784b32f2ecab5853cc171265c70f3de Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sat, 4 Nov 2017 20:15:39 +0900 Subject: [PATCH 51/81] Added the name of contributors --- README.md | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/README.md b/README.md index db79b211..cd06b393 100644 --- a/README.md +++ b/README.md @@ -87,3 +87,9 @@ For license rights and limitations, see LICENSE.txt file. ## Author Terumasa Tadano (National Institute for Materials Science, Japan) + +## Contributors + +* Tatsuro Nishimoto (Univ. Tokyo) +* Yusuke Oba (Univ. Tokyo) + From 8db234b4a390c9c6d1b9dca7399c98fdeb58bd76 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sat, 4 Nov 2017 20:32:56 +0900 Subject: [PATCH 52/81] Added new reference in the HOW TO CITE section --- docs/source/intro.rst | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/docs/source/intro.rst b/docs/source/intro.rst index 74792b81..6d655938 100644 --- a/docs/source/intro.rst +++ b/docs/source/intro.rst @@ -80,9 +80,13 @@ How to Cite ALAMODE Please cite the following article when you use ALAMODE: - T\. Tadano, Y. Gohda, and S. Tsuneyuki, J. Phys.: Condens. Matter **26**\ , 225402 (2014) [Link_]. + T\. Tadano, Y. Gohda, and S. Tsuneyuki, J. Phys.: Condens. Matter **26**\ , 225402 (2014) + [`Link `__]. -.. _Link : http://iopscience.iop.org/0953-8984/26/22/225402/ +If you use the self-consistent phonon (SCPH) method, please cite the following paper as well: + + T\. Tadano and S. Tsuneyuki, Phys. Rev. B **92**\ , 054301 (2015). + [`Link `__] Acknowledgement @@ -101,8 +105,9 @@ Author & Contact -International Center for Young Scientists (ICYS), -National Institute for Material Science (NIMS), Japan +| International Center for Young Scientists (ICYS), +| National Institute for Material Science (NIMS), +| Japan If you have any questions, suggestions, and problems regarding ALAMODE, please feel free to contact the author. From ff69f33ea276326aaa991153734707c2181032e9 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sun, 5 Nov 2017 04:21:47 +0900 Subject: [PATCH 53/81] Added version budge --- README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/README.md b/README.md index cd06b393..7991bf6d 100644 --- a/README.md +++ b/README.md @@ -1,3 +1,4 @@ +[![GitHub version](https://badge.fury.io/gh/ttadano%2Falamode.svg)](https://badge.fury.io/gh/ttadano%2Falamode) # ALAMODE ### Version 1.0.0 ![alt ALAMODE](./docs/img/alamode.png) From 5f0c83b262ee7d63a71e29895849d430def7cf31 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sun, 5 Nov 2017 04:41:39 +0900 Subject: [PATCH 54/81] Test badge functionality --- README.md | 14 +++++++++++++- 1 file changed, 13 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index 7991bf6d..631dabaf 100644 --- a/README.md +++ b/README.md @@ -1,8 +1,10 @@ -[![GitHub version](https://badge.fury.io/gh/ttadano%2Falamode.svg)](https://badge.fury.io/gh/ttadano%2Falamode) # ALAMODE ### Version 1.0.0 ![alt ALAMODE](./docs/img/alamode.png) + +|license| |docs| + - - - ## Introduction @@ -94,3 +96,13 @@ Terumasa Tadano (National Institute for Materials Science, Japan) * Tatsuro Nishimoto (Univ. Tokyo) * Yusuke Oba (Univ. Tokyo) + +.. |license| image:: https://img.shields.io/github/license/ttadano/alamode.svg + :alt: License + :scale: 100% + :target: https://github.com/ttadano/alamode/blob/develop/LICENSE.txt + +.. |docs| image:: https://readthedocs.org/projects/alamode/badge/?version=latest + :alt: Documentation Status + :scale: 100% + :target: https://alamode.readthedocs.io/en/latest/?badge=latest From 1d6b3c6b65c181172b97a46d2f22185340cea7e1 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sun, 5 Nov 2017 04:58:49 +0900 Subject: [PATCH 55/81] Fixed badge links --- README.md | 22 +++++++++++----------- 1 file changed, 11 insertions(+), 11 deletions(-) diff --git a/README.md b/README.md index 631dabaf..698d4938 100644 --- a/README.md +++ b/README.md @@ -1,10 +1,12 @@ -# ALAMODE +# ALAMODE + +[![License][license-image]][license-url] +[![Doc status][docs-image]][docs-url] + ### Version 1.0.0 ![alt ALAMODE](./docs/img/alamode.png) -|license| |docs| - - - - ## Introduction @@ -97,12 +99,10 @@ Terumasa Tadano (National Institute for Materials Science, Japan) * Yusuke Oba (Univ. Tokyo) -.. |license| image:: https://img.shields.io/github/license/ttadano/alamode.svg - :alt: License - :scale: 100% - :target: https://github.com/ttadano/alamode/blob/develop/LICENSE.txt -.. |docs| image:: https://readthedocs.org/projects/alamode/badge/?version=latest - :alt: Documentation Status - :scale: 100% - :target: https://alamode.readthedocs.io/en/latest/?badge=latest +[license-image]: https://img.shields.io/github/license/ttadano/alamode.svg +[license-url]: https://github.com/ttadano/alamode/blob/develop/LICENSE.txt + +[docs-image]: https://readthedocs.org/projects/alamode/badge/?version=latest +[docs-url]: https://alamode.readthedocs.io/en/latest/?badge=latest + From 7c5737746ad246960ed37303b4234df67633b1e8 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Mon, 6 Nov 2017 01:43:30 +0900 Subject: [PATCH 56/81] Symmetrize the Born effective charges --- anphon/dynamical.cpp | 88 ++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 84 insertions(+), 4 deletions(-) diff --git a/anphon/dynamical.cpp b/anphon/dynamical.cpp index 7eb50f24..c35bc457 100644 --- a/anphon/dynamical.cpp +++ b/anphon/dynamical.cpp @@ -855,12 +855,15 @@ void Dynamical::load_born() for (j = 0; j < 3; ++j) { for (k = 0; k < 3; ++k) { - std::cout << std::setw(15) << borncharge[i][j][k]; + std::cout << std::setw(15) << std::fixed + << std::setprecision(6) << borncharge[i][j][k]; } std::cout << std::endl; } } + // Check if the ASR is satisfied. If not, enforce it. + for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { sum_born[i][j] = 0.0; @@ -880,7 +883,7 @@ void Dynamical::load_born() if (res > eps10) { std::cout << std::endl; std::cout << " WARNING: Born effective charges do not satisfy the acoustic sum rule." << std::endl; - std::cout << " The born effective charges will be modified as follows." << std::endl; + std::cout << " The born effective charges are modified to follow the ASR." << std::endl; for (i = 0; i < system->natmin; ++i) { for (j = 0; j < 3; ++j) { @@ -889,12 +892,88 @@ void Dynamical::load_born() } } } + } + + // Symmetrize Born effective charges. Necessary to avoid the violation of ASR + // particularly for NONANALYTIC=3 (Ewald summation). + + int isym, iat, iat_sym; + int m; + double ***born_sym; + double rot[3][3]; + + memory->allocate(born_sym, system->natmin, 3, 3); + + for (iat = 0; iat < system->natmin; ++iat) { + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + born_sym[iat][i][j] = 0.0; + } + } + } + + for (isym = 0; isym < symmetry->SymmListWithMap.size(); ++isym) { + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + rot[i][j] = symmetry->SymmListWithMap[isym].rot[3 * i + j]; + } + } + + for (iat = 0; iat < system->natmin; ++iat) { + iat_sym = symmetry->SymmListWithMap[isym].mapping[iat]; + + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + for (k = 0; k < 3; ++k) { + for (m = 0; m < 3; ++m) { + born_sym[iat][i][j] += rot[i][k] * rot[j][m] * borncharge[iat_sym][k][m]; + } + } + } + } + } + } + + for (iat = 0; iat < system->natmin; ++iat) { + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + born_sym[iat][i][j] /= static_cast(symmetry->SymmListWithMap.size()); + } + } + } + + // Check if the Born effective charges given by the users satisfy the symmetry. + + double diff_sym = 0.0; + for (iat = 0; iat < system->natmin; ++iat) { + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + diff_sym = std::max(res, std::abs(borncharge[iat][i][j]-born_sym[iat][i][j])); + } + } + } + + if (diff_sym > 0.1) { + std::cout << std::endl; + std::cout << " WARNING: Born effective charges are inconsistent with the crystal symmetry." << std::endl; + } + + for (iat = 0; iat < system->natmin; ++iat) { + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + borncharge[iat][i][j] = born_sym[iat][i][j]; + } + } + } + memory->deallocate(born_sym); + + if (diff_sym > eps8 || res > eps10) { std::cout << std::endl; - std::cout << " New Born effective charge tensor in Cartesian coordinate." << std::endl; + std::cout << " Symmetrized Born effective charge tensor in Cartesian coordinate." << std::endl; for (i = 0; i < system->natmin; ++i) { std::cout << " Atom" << std::setw(5) << i + 1 << "(" << std::setw(3) << system->symbol_kd[system->kd[system->map_p2s[i][0]]] << ") :" << std::endl; - + for (j = 0; j < 3; ++j) { for (k = 0; k < 3; ++k) { std::cout << std::setw(15) << borncharge[i][j][k]; @@ -903,6 +982,7 @@ void Dynamical::load_born() } } } + std::cout << std::scientific; } From 13ea1db3f1f66acc286ee790d03fc7f069dcafe8 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 6 Nov 2017 11:50:17 +0900 Subject: [PATCH 57/81] Changed the criterion to detect the symmetry breaking of the Born effective charges --- anphon/dynamical.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/anphon/dynamical.cpp b/anphon/dynamical.cpp index c35bc457..3f8cb994 100644 --- a/anphon/dynamical.cpp +++ b/anphon/dynamical.cpp @@ -953,7 +953,7 @@ void Dynamical::load_born() } } - if (diff_sym > 0.1) { + if (diff_sym > 0.5) { std::cout << std::endl; std::cout << " WARNING: Born effective charges are inconsistent with the crystal symmetry." << std::endl; } From 3b5242a4fa32d122c1f751e09e59a2969c2721a5 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 13 Nov 2017 14:53:46 +0900 Subject: [PATCH 58/81] Removed unnecessary lines from reference data for tutorial Si. --- example/Si/reference/disp.dat | 1280 -------------------------------- example/Si/reference/force.dat | 1280 -------------------------------- 2 files changed, 2560 deletions(-) diff --git a/example/Si/reference/disp.dat b/example/Si/reference/disp.dat index 5aa99a13..53f9438c 100644 --- a/example/Si/reference/disp.dat +++ b/example/Si/reference/disp.dat @@ -62,1283 +62,3 @@ 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0.0755899 0.0000000 0.0000000 - 0.0000000 0.0000000 0.0000000 - 0.0000000 0.0000000 0.0000000 - 0.0000000 0.0000000 0.0000000 - 0.0000000 0.0000000 0.0000000 - 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-5.11957000000E-03 -3.84068000000E-03 3.88225000000E-03 - 1.29260000000E-04 -1.03920000000E-04 2.90600000000E-05 From cf0e4049bceaeb7ea4ba4bbc325ba7060ddab033 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Wed, 15 Nov 2017 19:04:40 +0900 Subject: [PATCH 59/81] Loosen the tolerance to identify the mirror images with equal distance. This is an important fix particulary for low symmetry structures. --- alm/interaction.cpp | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/alm/interaction.cpp b/alm/interaction.cpp index adbda3a2..2c78f0f9 100644 --- a/alm/interaction.cpp +++ b/alm/interaction.cpp @@ -265,7 +265,10 @@ void Interaction::get_pairs_of_minimum_distance(int nat, dist_min = distall[i][j][0].dist; for (std::vector::const_iterator it = distall[i][j].begin(); it != distall[i][j].end(); ++it) { - if (std::abs((*it).dist - dist_min) < eps8) { + // The tolerance below (1.e-3) should be chosen so that + // the mirror images with equal distances are found correctly. + // If this fails, the phonon dispersion would be incorrect. + if (std::abs((*it).dist - dist_min) < 1.0e-3) { mindist_pairs[i][j].push_back(DistInfo(*it)); } } From 10d818a0d2f50b00c51088d9d4fcc3674ae445e3 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Wed, 15 Nov 2017 19:05:43 +0900 Subject: [PATCH 60/81] Removed redundant call of eval_k --- anphon/dynamical.cpp | 4 ---- 1 file changed, 4 deletions(-) diff --git a/anphon/dynamical.cpp b/anphon/dynamical.cpp index 3f8cb994..da9570df 100644 --- a/anphon/dynamical.cpp +++ b/anphon/dynamical.cpp @@ -727,10 +727,6 @@ void Dynamical::diagonalize_dynamical_all() #pragma omp parallel for private (is) #endif for (ik = 0; ik < nk; ++ik) { - - eval_k(kpoint->xk[ik], kpoint->kvec_na[ik], fcs_phonon->fc2_ext, - eval_phonon[ik], evec_phonon[ik], require_evec); - if (nonanalytic == 3) { eval_k_ewald(kpoint->xk[ik], kpoint->kvec_na[ik], ewald->fc2_without_dipole, eval_phonon[ik], evec_phonon[ik], require_evec, ik); From f03184da6771bd588e2428abc8a27240f5f3af4b Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Wed, 15 Nov 2017 20:28:01 +0900 Subject: [PATCH 61/81] Suppress deprecated warning message for plotband.py --- tools/plotband.py | 34 ++++++++++++++++++++-------------- 1 file changed, 20 insertions(+), 14 deletions(-) diff --git a/tools/plotband.py b/tools/plotband.py index c0dbfcd7..1573da56 100755 --- a/tools/plotband.py +++ b/tools/plotband.py @@ -13,8 +13,12 @@ import numpy as np import optparse -import matplotlib.pyplot as plt import matplotlib as mpl +try: + mpl.use("Qt5agg") +except: + pass +import matplotlib.pyplot as plt # parser options usage = "usage: %prog [options] file1.bands file2.bands ... " @@ -32,10 +36,14 @@ help="normalize the x axis to unity.") -# font styles +# font styles mpl.rc('font', **{'family': 'Times New Roman', 'sans-serif': ['Helvetica']}) +mpl.rc('xtick', labelsize = 16) +mpl.rc('ytick', labelsize = 16) +mpl.rc('axes' , labelsize = 16) +mpl.rc('lines', linewidth = 1.5) +mpl.rc('legend', fontsize='small') #mpl.rc('text', usetex=True) - # line colors and styles color = ['b', 'g', 'r', 'm', 'k', 'c', 'y', 'r'] lsty = ['-', '-', '-', '-', '--', '--', '--', '--'] @@ -56,7 +64,6 @@ def get_kpath_and_kval(file_in): kpath_mod.append('$\Gamma$') else: kpath_mod.append('$\mathrm{' + kpath[i + 1] + '}$') - return kpath_mod, kval_float else: return [], [] @@ -170,21 +177,22 @@ def get_xy_minmax(array): data_merged, xticksvars = normalize_to_unity(data_merged, xticksvars) xmin, xmax, ymin, ymax = get_xy_minmax(data_merged) - + fig, ax = plt.subplots() + for i in range(len(data_merged)): - plt.plot(data_merged[i][0:, 0], data_merged[i][0:, 1], + ax.plot(data_merged[i][0:, 0], data_merged[i][0:, 1], linestyle=lsty[i], color=color[i], label=files[i]) for j in range(2, len(data_merged[i][0][0:])): - plt.plot(data_merged[i][0:, 0], data_merged[i][0:, j], + ax.plot(data_merged[i][0:, 0], data_merged[i][0:, j], linestyle=lsty[i], color=color[i]) if options.unitname.lower() == "mev": - plt.ylabel("Frequency (meV)", fontsize=16, labelpad=20) + ax.set_ylabel("Frequency (meV)", labelpad=20) elif options.unitname.lower() == "thz": - plt.ylabel("Frequency (THz)", fontsize=16, labelpad=20) + ax.set_ylabel("Frequency (THz)", labelpad=20) else: - plt.ylabel("Frequency (cm${}^{-1}$)", fontsize=16, labelpad=10) + ax.set_ylabel("Frequency (cm${}^{-1}$)", labelpad=10) if options.emin == None and options.emax == None: factor = 1.05 @@ -201,10 +209,8 @@ def get_xy_minmax(array): plt.axis([xmin, xmax, ymin, ymax]) - plt.xticks(xticksvars[0:], xtickslabels[0:], fontsize=16) - plt.yticks(fontsize=16) - - ax = plt.subplot(111) + ax.set_xticks(xticksvars[0:]) + ax.set_xticklabels(xtickslabels[0:]) ax.xaxis.grid(True, linestyle='-') if options.print_key: From 5d413d9af2b06d7547676a6ae2aecd554ca0c3c9 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 16 Nov 2017 14:14:10 +0900 Subject: [PATCH 62/81] Apply the same tolerance for qe2alm.cpp as interaction.cpp --- tools/qe2alm.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/qe2alm.cpp b/tools/qe2alm.cpp index 30ebbdf6..569089c5 100644 --- a/tools/qe2alm.cpp +++ b/tools/qe2alm.cpp @@ -790,7 +790,7 @@ void get_pairs_of_minimum_distance(const int natmin, const int nat, int **map_p2 dist_min = distall[i][j][0].dist; for (std::vector::const_iterator it = distall[i][j].begin(); it != distall[i][j].end(); ++it) { - if (std::abs((*it).dist - dist_min) < eps6) { + if (std::abs((*it).dist - dist_min) < 1.e-3) { mindist_pairs[i][j].push_back(DistInfo(*it)); } } From 38b3f45f26e6b554251d088c4e7dd219e7a492af Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Thu, 16 Nov 2017 20:37:46 +0900 Subject: [PATCH 63/81] Loosen the tolerance for detecting zero elements in the rotational matrix --- alm/input.cpp | 12 ++++++------ alm/symmetry.cpp | 2 +- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/alm/input.cpp b/alm/input.cpp index 47750092..0695f11b 100644 --- a/alm/input.cpp +++ b/alm/input.cpp @@ -378,7 +378,7 @@ void Input::parse_cell_parameter() line_wo_comment = line.substr(0, pos_first_comment_tag); } - boost::trim_if(line_wo_comment, boost::is_any_of("\t ")); + boost::trim_if(line_wo_comment, boost::is_any_of("\t\n\r ")); if (line_wo_comment.empty()) continue; if (is_endof_entry(line_wo_comment)) break; @@ -398,7 +398,7 @@ void Input::parse_cell_parameter() line_wo_comment = line.substr(0, pos_first_comment_tag); } - boost::trim_if(line_wo_comment, boost::is_any_of("\t ")); + boost::trim_if(line_wo_comment, boost::is_any_of("\t\n\r ")); if (line_wo_comment.empty()) continue; if (is_endof_entry(line_wo_comment)) break; @@ -878,8 +878,8 @@ void Input::parse_atomic_positions() line_wo_comment = line.substr(0, pos_first_comment_tag); } - - boost::trim_left(line_wo_comment); + boost::trim_if(line_wo_comment, boost::is_any_of("\t\n\r ")); +// boost::trim_left(line_wo_comment); if (line_wo_comment.empty()) continue; if (is_endof_entry(line_wo_comment)) break; @@ -898,8 +898,8 @@ void Input::parse_atomic_positions() line_wo_comment = line.substr(0, pos_first_comment_tag); } - - boost::trim_left(line_wo_comment); + boost::trim_if(line_wo_comment, boost::is_any_of("\t\n\r ")); +// boost::trim_left(line_wo_comment); if (line_wo_comment.empty()) continue; if (is_endof_entry(line_wo_comment)) break; diff --git a/alm/symmetry.cpp b/alm/symmetry.cpp index e04c4453..f042a248 100644 --- a/alm/symmetry.cpp +++ b/alm/symmetry.cpp @@ -753,7 +753,7 @@ void Symmetry::symop_availability_check(double ***rot, nfinite = 0; for (j = 0; j < 3; ++j) { for (k = 0; k < 3; ++k) { - if (std::abs(rot[i][j][k]) > eps) ++nfinite; + if (std::abs(rot[i][j][k]) > 1.0e-5) ++nfinite; } } From dac5dd7311e61b6e91986af9dd4a40400063cffb Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Fri, 17 Nov 2017 19:07:07 +0900 Subject: [PATCH 64/81] Removed useless operations --- alm/constraint.cpp | 3 +-- alm/symmetry.cpp | 36 +++++++++--------------------------- 2 files changed, 10 insertions(+), 29 deletions(-) diff --git a/alm/constraint.cpp b/alm/constraint.cpp index 61846761..d153f1b4 100644 --- a/alm/constraint.cpp +++ b/alm/constraint.cpp @@ -590,8 +590,7 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou // Generate temporary list of parameters list_found.clear(); - for (std::vector::iterator p = fcs->fc_set[order].begin(); - p != fcs->fc_set[order].end(); ++p) { + for (auto p = fcs->fc_set[order].begin(); p != fcs->fc_set[order].end(); ++p) { for (i = 0; i < order + 2; ++i) index_tmp[i] = (*p).elems[i]; list_found.insert(FcProperty(order + 2, (*p).coef, index_tmp, (*p).mother)); diff --git a/alm/symmetry.cpp b/alm/symmetry.cpp index f042a248..c37e2f3b 100644 --- a/alm/symmetry.cpp +++ b/alm/symmetry.cpp @@ -538,42 +538,17 @@ void Symmetry::find_crystal_symmetry(int nat, void Symmetry::symop_in_cart(double lavec[3][3], double rlavec[3][3]) { int i, j; - -#ifdef _USE_EIGEN - Eigen::Matrix3d aa, bb, sym_tmp; - Eigen::Matrix3d sym_crt; - - for (i = 0; i < 3; ++i) { - for (j = 0; j < 3; ++j) { - aa(i, j) = lavec[i][j]; - bb(i, j) = rlavec[i][j]; - } - } - -#else double sym_tmp[3][3], sym_crt[3][3]; double tmp[3][3]; -#endif for (int isym = 0; isym < nsym; ++isym) { for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { -#ifdef _USE_EIGEN - sym_tmp(i, j) = static_cast(symrel_int[isym][i][j]); -#else sym_tmp[i][j] = static_cast(symrel_int[isym][i][j]); -#endif } } -#ifdef _USE_EIGEN - sym_crt = (aa * (sym_tmp * bb)) / (2.0 * pi); - for (i = 0; i < 3; ++i) { - for (j = 0; j < 3; ++j) { - symrel[isym][i][j] = sym_crt(i, j); - } - } -#else + matmul3(tmp, sym_tmp, rlavec); matmul3(sym_crt, lavec, tmp); @@ -582,7 +557,6 @@ void Symmetry::symop_in_cart(double lavec[3][3], double rlavec[3][3]) symrel[isym][i][j] = sym_crt[i][j] / (2.0 * pi); } } -#endif } #ifdef _DEBUG @@ -750,6 +724,14 @@ void Symmetry::symop_availability_check(double ***rot, for (i = 0; i < nsym; ++i) { + std::cout << "Sym. No. : " << std::setw(3) << i + 1 << std::endl; + for (j = 0; j < 3; ++j) { + for (k = 0; k < 3; ++k) { + std::cout << std::setw(15) << rot[i][j][k]; + } + std::cout << std::endl; + } + std::cout << std::endl; nfinite = 0; for (j = 0; j < 3; ++j) { for (k = 0; k < 3; ++k) { From 761555da81cbc81dd621a25820f38f9155da7707 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sun, 19 Nov 2017 13:56:39 +0900 Subject: [PATCH 65/81] Changed the criterion to detect the multiplicity. The issue #1 was cured slightly, but not perfectly --- anphon/dynamical.cpp | 2 +- anphon/ewald.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/anphon/dynamical.cpp b/anphon/dynamical.cpp index da9570df..fc579fcf 100644 --- a/anphon/dynamical.cpp +++ b/anphon/dynamical.cpp @@ -219,7 +219,7 @@ void Dynamical::prepare_mindist_list(std::vector **mindist_out) dist_min = distall[i][j][0].dist; for (auto it = distall[i][j].cbegin(); it != distall[i][j].cend(); ++it) { - if (std::abs((*it).dist - dist_min) < eps8) { + if (std::abs((*it).dist - dist_min) < 1.0e-3) { mindist_out[i][j].push_back((*it).cell); } } diff --git a/anphon/ewald.cpp b/anphon/ewald.cpp index 40d40515..cee43939 100644 --- a/anphon/ewald.cpp +++ b/anphon/ewald.cpp @@ -327,7 +327,7 @@ void Ewald::get_pairs_of_minimum_distance(const int nat, const int nsize[3], dou it != distall_ewald[iat][jat].end(); ++ it) { if (it == distall_ewald[iat][jat].begin()) dist_hold = (*it).dist; dist_tmp = (*it).dist; - if (std::abs(dist_tmp - dist_hold) < eps8) multiplicity[iat][jat] += 1; + if (std::abs(dist_tmp - dist_hold) < 1.0e-3) multiplicity[iat][jat] += 1; } } From 887515941dd5fed853ef330f9b938964d68e82d6 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Sun, 19 Nov 2017 13:56:39 +0900 Subject: [PATCH 66/81] Changed the criterion to detect the multiplicity. The issue #5 was cured slightly, but not perfectly --- anphon/dynamical.cpp | 2 +- anphon/ewald.cpp | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/anphon/dynamical.cpp b/anphon/dynamical.cpp index da9570df..fc579fcf 100644 --- a/anphon/dynamical.cpp +++ b/anphon/dynamical.cpp @@ -219,7 +219,7 @@ void Dynamical::prepare_mindist_list(std::vector **mindist_out) dist_min = distall[i][j][0].dist; for (auto it = distall[i][j].cbegin(); it != distall[i][j].cend(); ++it) { - if (std::abs((*it).dist - dist_min) < eps8) { + if (std::abs((*it).dist - dist_min) < 1.0e-3) { mindist_out[i][j].push_back((*it).cell); } } diff --git a/anphon/ewald.cpp b/anphon/ewald.cpp index 40d40515..cee43939 100644 --- a/anphon/ewald.cpp +++ b/anphon/ewald.cpp @@ -327,7 +327,7 @@ void Ewald::get_pairs_of_minimum_distance(const int nat, const int nsize[3], dou it != distall_ewald[iat][jat].end(); ++ it) { if (it == distall_ewald[iat][jat].begin()) dist_hold = (*it).dist; dist_tmp = (*it).dist; - if (std::abs(dist_tmp - dist_hold) < eps8) multiplicity[iat][jat] += 1; + if (std::abs(dist_tmp - dist_hold) < 1.0e-3) multiplicity[iat][jat] += 1; } } From 24c172d648efb1016513709f6fc5495ce39e3b0a Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 15:14:01 +0900 Subject: [PATCH 67/81] Added example files for the SCPH calculation of PbTe --- example/PbTe/PbTe_anharm444.xml.bz2 | Bin 0 -> 3667667 bytes example/PbTe/PbTe_harm444.xml | 2511 ++++++++ example/PbTe/make_newfc2.sh | 15 + .../reference/PbTe_scph4-4.scph_bands.bz2 | Bin 0 -> 15978 bytes .../reference/PbTe_scph4-4.scph_dymat.bz2 | Bin 0 -> 262088 bytes .../PbTe_scph4-4.scph_fc2_correction.bz2 | Bin 0 -> 217770 bytes example/PbTe/reference/scph.log | 5382 +++++++++++++++++ example/PbTe/scph.in | 38 + 8 files changed, 7946 insertions(+) create mode 100644 example/PbTe/PbTe_anharm444.xml.bz2 create mode 100644 example/PbTe/PbTe_harm444.xml create mode 100644 example/PbTe/make_newfc2.sh create mode 100644 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+1,5382 @@ + +-----------------------------------------------------------------+ + + Program ANPHON + + + Ver.1.0.0 + + +-----------------------------------------------------------------+ + + Job started at Mon Nov 20 15:07:21 2017 + + The number of MPI processes: 4 + + + Input variables: + ----------------------------------------------------------------- + General: + PREFIX = PbTe_scph4-4 + MODE = SCPH + FCSXML = PbTe_anharm444.xml + + NKD = 2; KD = Pb Te + MASS = 207.2 127.6 + NSYM = 0; TOLERANCE = 1e-06; PRINTSYM = 0 + + NONANALYTIC = 0 + + TMIN = 0; TMAX = 1000; DT = 100 + EMIN = 0; EMAX = 1000; DELTA_E = 10 + + ISMEAR = -1; EPSILON = 10 + + Scph: + KMESH_INTERPOLATE = 4 4 4 + KMESH_SCPH = 4 4 4 + SELF_OFFDIAG = 0 + IALGO = 0 + + RESTART_SCPH = 0 + LOWER_TEMP = 1 + WARMSTART = 1 + + TOL_SCPH = 1e-08 + MAXITER = 500 + MIXALPHA = 0.1 + + Kpoint: + KPMODE (1st entry for &kpoint) = 1 + + + Analysis: + + + ----------------------------------------------------------------- + + MODE = SCPH + + Self-consistent phonon calculation to estimate + anharmonic phonon frequencies. + Harmonic and quartic force constants will be used. + + ----------------------------------------------------------------- + + Crystal structure + ================= + + Lattice Vectors: + + * Supercell (from PbTe_anharm444.xml ) + + 0.000000e+00 2.437750e+01 2.437750e+01 : a1 + 2.437750e+01 0.000000e+00 2.437750e+01 : a2 + 2.437750e+01 2.437750e+01 0.000000e+00 : a3 + + -1.288726e-01 1.288726e-01 1.288726e-01 : b1 + 1.288726e-01 -1.288726e-01 1.288726e-01 : b2 + 1.288726e-01 1.288726e-01 -1.288726e-01 : b3 + + * Primitive cell + + 0.000000e+00 6.094375e+00 6.094375e+00 : a1 + 6.094375e+00 0.000000e+00 6.094375e+00 : a2 + 6.094375e+00 6.094375e+00 0.000000e+00 : a3 + + -5.154905e-01 5.154905e-01 5.154905e-01 : b1 + 5.154905e-01 -5.154905e-01 5.154905e-01 : b2 + 5.154905e-01 5.154905e-01 -5.154905e-01 : b3 + + + Volume of the primitive cell : 4.527073e+02 (a.u.)^3 + + Number of atoms in the supercell : 128 + Number of atoms in the primitive cell: 2 + + Atomic positions in the primitive cell (fractional): + 1: 0.000000e+00 0.000000e+00 0.000000e+00 Pb + 2: 5.000000e-01 5.000000e-01 5.000000e-01 Te + + Mass of atomic species (u): + Pb: 207.200000 + Te: 127.600000 + + + Symmetry + ======== + + NSYM = 0 is given: Trying to find symmetry operations. + Number of symmetry operations : 48 + + k points + ======== + + KPMODE = 1: Band structure calculation + Number of paths : 3 + + List of k paths : + 1: G ( 0.0000 0.0000 0.0000) X ( 0.5000 0.5000 0.0000) 21 + 2: X ( 0.5000 0.5000 1.0000) G ( 0.0000 0.0000 0.0000) 21 + 3: G ( 0.0000 0.0000 0.0000) L ( 0.5000 0.5000 0.5000) 21 + + Number of k points : 63 + + Force constant + ============== + + Reading force constants from the XML file ... done ! + Number of non-zero IFCs for 2 order: 2166 + Number of non-zero IFCs for 3 order: 790002 + Number of non-zero IFCs for 4 order: 1773984 + + Maximum deviation from the translational invariance: + Order 2 : 6.7546e-17 + Order 3 : 8.8342e-17 + Order 4 : 1.9803e-16 + + + Dynamical matrix + ================ + + NONANALYTIC = 0 : No non-analytic correction. + + + ----------------------------------------------------------------- + + Now, move on to phonon calculations. + + Diagonalizing dynamical matrices for all k points ... done! + Setting up the SCPH calculations ... + + Gamma-centered uniform grid with the following mesh density: + nk1: 4 + nk2: 4 + nk3: 4 + + Number of k points : 64 + Number of irreducible k points : 8 + + Fourier interpolation from reciprocal to real space + will be performed with the following mesh density: + nk1: 4 + nk2: 4 + nk3: 4 + + Number of k points : 64 + Number of irreducible k points : 8 + + Diagonalizing dynamical matrices for all k points ... done ! + Preparing for calculating V4 ... done! + SELF_OFFDIAG = 0: Calculating diagonal components of v4_array ... done ! + + Time Elapsed: 7.1726e+01 sec. + + Temperature = 1.0000e+03 K + SCPH ITER 1 : DIFF = N/A + SCPH ITER 2 : DIFF = 2.5626e-06 + SCPH ITER 3 : DIFF = 2.2672e-06 + SCPH ITER 4 : DIFF = 2.0041e-06 + SCPH ITER 5 : DIFF = 1.7702e-06 + SCPH ITER 6 : DIFF = 1.5626e-06 + SCPH ITER 7 : DIFF = 1.3785e-06 + SCPH ITER 8 : DIFF = 1.2154e-06 + SCPH ITER 9 : DIFF = 1.0711e-06 + SCPH ITER 10 : DIFF = 9.4348e-07 + SCPH ITER 11 : DIFF = 8.3076e-07 + SCPH ITER 12 : DIFF = 7.3126e-07 + SCPH ITER 13 : DIFF = 6.4348e-07 + SCPH ITER 14 : DIFF = 5.6608e-07 + SCPH ITER 15 : DIFF = 4.9787e-07 + SCPH ITER 16 : DIFF = 4.3779e-07 + SCPH ITER 17 : DIFF = 3.8488e-07 + SCPH ITER 18 : DIFF = 3.3832e-07 + SCPH ITER 19 : DIFF = 2.9734e-07 + SCPH ITER 20 : DIFF = 2.6129e-07 + SCPH ITER 21 : DIFF = 2.2958e-07 + SCPH ITER 22 : DIFF = 2.0171e-07 + SCPH ITER 23 : DIFF = 1.7720e-07 + SCPH ITER 24 : DIFF = 1.5565e-07 + SCPH ITER 25 : DIFF = 1.3672e-07 + SCPH ITER 26 : DIFF = 1.2008e-07 + SCPH ITER 27 : DIFF = 1.0546e-07 + SCPH ITER 28 : DIFF = 9.2617e-08 + SCPH ITER 29 : DIFF = 8.1334e-08 + SCPH ITER 30 : DIFF = 7.1422e-08 + SCPH ITER 31 : DIFF = 6.2716e-08 + SCPH ITER 32 : DIFF = 5.5070e-08 + SCPH ITER 33 : DIFF = 4.8355e-08 + SCPH ITER 34 : DIFF = 4.2457e-08 + SCPH ITER 35 : DIFF = 3.7278e-08 + SCPH ITER 36 : DIFF = 3.2730e-08 + SCPH ITER 37 : DIFF = 2.8737e-08 + SCPH ITER 38 : DIFF = 2.5230e-08 + SCPH ITER 39 : DIFF = 2.2151e-08 + SCPH ITER 40 : DIFF = 1.9448e-08 + SCPH ITER 41 : DIFF = 1.7074e-08 + SCPH ITER 42 : DIFF = 1.4990e-08 + SCPH ITER 43 : DIFF = 1.3160e-08 + SCPH ITER 44 : DIFF = 1.1553e-08 + SCPH ITER 45 : DIFF = 1.0143e-08 + SCPH ITER 46 : DIFF = 8.9043e-09 + DIFF < SCPH_TOL : break SCPH loop + Temp = 1.0000e+03 : convergence achieved in 46 iterations. +New eigenvalues + ik_interpolate = 1 is = 1 omega2 = 1.0398e-22 + ik_interpolate = 1 is = 2 omega2 = 1.3235e-22 + ik_interpolate = 1 is = 3 omega2 = 1.7395e-22 + ik_interpolate = 1 is = 4 omega2 = 4.1449e-07 + ik_interpolate = 1 is = 5 omega2 = 4.1449e-07 + ik_interpolate = 1 is = 6 omega2 = 4.1449e-07 + + ik_interpolate = 2 is = 1 omega2 = 1.5227e-07 + ik_interpolate = 2 is = 2 omega2 = 1.5227e-07 + ik_interpolate = 2 is = 3 omega2 = 2.6953e-07 + ik_interpolate = 2 is = 4 omega2 = 8.1361e-07 + ik_interpolate = 2 is = 5 omega2 = 8.1361e-07 + ik_interpolate = 2 is = 6 omega2 = 1.3121e-06 + + ik_interpolate = 3 is = 1 omega2 = 3.3307e-07 + ik_interpolate = 3 is = 2 omega2 = 3.3307e-07 + ik_interpolate = 3 is = 3 omega2 = 7.0191e-07 + ik_interpolate = 3 is = 4 omega2 = 8.2741e-07 + ik_interpolate = 3 is = 5 omega2 = 8.2741e-07 + ik_interpolate = 3 is = 6 omega2 = 9.9002e-07 + + ik_interpolate = 4 is = 1 omega2 = 1.5227e-07 + ik_interpolate = 4 is = 2 omega2 = 1.5227e-07 + ik_interpolate = 4 is = 3 omega2 = 2.6953e-07 + ik_interpolate = 4 is = 4 omega2 = 8.1361e-07 + ik_interpolate = 4 is = 5 omega2 = 8.1361e-07 + ik_interpolate = 4 is = 6 omega2 = 1.3121e-06 + + ik_interpolate = 5 is = 1 omega2 = 1.5227e-07 + ik_interpolate = 5 is = 2 omega2 = 1.5227e-07 + ik_interpolate = 5 is = 3 omega2 = 2.6953e-07 + ik_interpolate = 5 is = 4 omega2 = 8.1361e-07 + ik_interpolate = 5 is = 5 omega2 = 8.1361e-07 + ik_interpolate = 5 is = 6 omega2 = 1.3121e-06 + + ik_interpolate = 6 is = 1 omega2 = 4.4208e-08 + ik_interpolate = 6 is = 2 omega2 = 4.4208e-08 + ik_interpolate = 6 is = 3 omega2 = 4.8333e-07 + ik_interpolate = 6 is = 4 omega2 = 6.0496e-07 + ik_interpolate = 6 is = 5 omega2 = 6.0496e-07 + ik_interpolate = 6 is = 6 omega2 = 8.7737e-07 + + ik_interpolate = 7 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 7 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 7 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 7 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 7 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 7 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 8 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 8 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 8 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 8 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 8 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 8 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 9 is = 1 omega2 = 3.3307e-07 + ik_interpolate = 9 is = 2 omega2 = 3.3307e-07 + ik_interpolate = 9 is = 3 omega2 = 7.0191e-07 + ik_interpolate = 9 is = 4 omega2 = 8.2741e-07 + ik_interpolate = 9 is = 5 omega2 = 8.2741e-07 + ik_interpolate = 9 is = 6 omega2 = 9.9002e-07 + + ik_interpolate = 10 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 10 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 10 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 10 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 10 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 10 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 11 is = 1 omega2 = 6.3968e-08 + ik_interpolate = 11 is = 2 omega2 = 6.3968e-08 + ik_interpolate = 11 is = 3 omega2 = 1.1572e-07 + ik_interpolate = 11 is = 4 omega2 = 6.5720e-07 + ik_interpolate = 11 is = 5 omega2 = 6.5720e-07 + ik_interpolate = 11 is = 6 omega2 = 7.4614e-07 + + ik_interpolate = 12 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 12 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 12 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 12 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 12 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 12 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 13 is = 1 omega2 = 1.5227e-07 + ik_interpolate = 13 is = 2 omega2 = 1.5227e-07 + ik_interpolate = 13 is = 3 omega2 = 2.6953e-07 + ik_interpolate = 13 is = 4 omega2 = 8.1361e-07 + ik_interpolate = 13 is = 5 omega2 = 8.1361e-07 + ik_interpolate = 13 is = 6 omega2 = 1.3121e-06 + + ik_interpolate = 14 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 14 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 14 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 14 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 14 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 14 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 15 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 15 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 15 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 15 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 15 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 15 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 16 is = 1 omega2 = 4.4208e-08 + ik_interpolate = 16 is = 2 omega2 = 4.4208e-08 + ik_interpolate = 16 is = 3 omega2 = 4.8333e-07 + ik_interpolate = 16 is = 4 omega2 = 6.0496e-07 + ik_interpolate = 16 is = 5 omega2 = 6.0496e-07 + ik_interpolate = 16 is = 6 omega2 = 8.7737e-07 + + ik_interpolate = 17 is = 1 omega2 = 1.5227e-07 + ik_interpolate = 17 is = 2 omega2 = 1.5227e-07 + ik_interpolate = 17 is = 3 omega2 = 2.6953e-07 + ik_interpolate = 17 is = 4 omega2 = 8.1361e-07 + ik_interpolate = 17 is = 5 omega2 = 8.1361e-07 + ik_interpolate = 17 is = 6 omega2 = 1.3121e-06 + + ik_interpolate = 18 is = 1 omega2 = 4.4208e-08 + ik_interpolate = 18 is = 2 omega2 = 4.4208e-08 + ik_interpolate = 18 is = 3 omega2 = 4.8333e-07 + ik_interpolate = 18 is = 4 omega2 = 6.0496e-07 + ik_interpolate = 18 is = 5 omega2 = 6.0496e-07 + ik_interpolate = 18 is = 6 omega2 = 8.7737e-07 + + ik_interpolate = 19 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 19 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 19 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 19 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 19 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 19 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 20 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 20 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 20 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 20 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 20 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 20 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 21 is = 1 omega2 = 4.4208e-08 + ik_interpolate = 21 is = 2 omega2 = 4.4208e-08 + ik_interpolate = 21 is = 3 omega2 = 4.8333e-07 + ik_interpolate = 21 is = 4 omega2 = 6.0496e-07 + ik_interpolate = 21 is = 5 omega2 = 6.0496e-07 + ik_interpolate = 21 is = 6 omega2 = 8.7737e-07 + + ik_interpolate = 22 is = 1 omega2 = 1.5227e-07 + ik_interpolate = 22 is = 2 omega2 = 1.5227e-07 + ik_interpolate = 22 is = 3 omega2 = 2.6953e-07 + ik_interpolate = 22 is = 4 omega2 = 8.1361e-07 + ik_interpolate = 22 is = 5 omega2 = 8.1361e-07 + ik_interpolate = 22 is = 6 omega2 = 1.3121e-06 + + ik_interpolate = 23 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 23 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 23 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 23 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 23 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 23 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 24 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 24 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 24 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 24 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 24 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 24 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 25 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 25 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 25 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 25 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 25 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 25 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 26 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 26 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 26 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 26 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 26 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 26 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 27 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 27 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 27 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 27 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 27 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 27 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 28 is = 1 omega2 = 1.0249e-07 + ik_interpolate = 28 is = 2 omega2 = 1.0249e-07 + ik_interpolate = 28 is = 3 omega2 = 4.2019e-07 + ik_interpolate = 28 is = 4 omega2 = 7.1954e-07 + ik_interpolate = 28 is = 5 omega2 = 7.1954e-07 + ik_interpolate = 28 is = 6 omega2 = 8.6238e-07 + + ik_interpolate = 29 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 29 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 29 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 29 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 29 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 29 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 30 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 30 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 30 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 30 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 30 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 30 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 31 is = 1 omega2 = 1.0249e-07 + ik_interpolate = 31 is = 2 omega2 = 1.0249e-07 + ik_interpolate = 31 is = 3 omega2 = 4.2019e-07 + ik_interpolate = 31 is = 4 omega2 = 7.1954e-07 + ik_interpolate = 31 is = 5 omega2 = 7.1954e-07 + ik_interpolate = 31 is = 6 omega2 = 8.6238e-07 + + ik_interpolate = 32 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 32 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 32 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 32 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 32 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 32 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 33 is = 1 omega2 = 3.3307e-07 + ik_interpolate = 33 is = 2 omega2 = 3.3307e-07 + ik_interpolate = 33 is = 3 omega2 = 7.0191e-07 + ik_interpolate = 33 is = 4 omega2 = 8.2741e-07 + ik_interpolate = 33 is = 5 omega2 = 8.2741e-07 + ik_interpolate = 33 is = 6 omega2 = 9.9002e-07 + + ik_interpolate = 34 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 34 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 34 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 34 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 34 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 34 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 35 is = 1 omega2 = 6.3968e-08 + ik_interpolate = 35 is = 2 omega2 = 6.3968e-08 + ik_interpolate = 35 is = 3 omega2 = 1.1572e-07 + ik_interpolate = 35 is = 4 omega2 = 6.5720e-07 + ik_interpolate = 35 is = 5 omega2 = 6.5720e-07 + ik_interpolate = 35 is = 6 omega2 = 7.4614e-07 + + ik_interpolate = 36 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 36 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 36 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 36 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 36 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 36 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 37 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 37 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 37 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 37 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 37 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 37 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 38 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 38 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 38 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 38 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 38 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 38 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 39 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 39 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 39 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 39 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 39 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 39 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 40 is = 1 omega2 = 1.0249e-07 + ik_interpolate = 40 is = 2 omega2 = 1.0249e-07 + ik_interpolate = 40 is = 3 omega2 = 4.2019e-07 + ik_interpolate = 40 is = 4 omega2 = 7.1954e-07 + ik_interpolate = 40 is = 5 omega2 = 7.1954e-07 + ik_interpolate = 40 is = 6 omega2 = 8.6238e-07 + + ik_interpolate = 41 is = 1 omega2 = 6.3968e-08 + ik_interpolate = 41 is = 2 omega2 = 6.3968e-08 + ik_interpolate = 41 is = 3 omega2 = 1.1572e-07 + ik_interpolate = 41 is = 4 omega2 = 6.5720e-07 + ik_interpolate = 41 is = 5 omega2 = 6.5720e-07 + ik_interpolate = 41 is = 6 omega2 = 7.4614e-07 + + ik_interpolate = 42 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 42 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 42 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 42 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 42 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 42 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 43 is = 1 omega2 = 3.3307e-07 + ik_interpolate = 43 is = 2 omega2 = 3.3307e-07 + ik_interpolate = 43 is = 3 omega2 = 7.0191e-07 + ik_interpolate = 43 is = 4 omega2 = 8.2741e-07 + ik_interpolate = 43 is = 5 omega2 = 8.2741e-07 + ik_interpolate = 43 is = 6 omega2 = 9.9002e-07 + + ik_interpolate = 44 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 44 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 44 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 44 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 44 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 44 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 45 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 45 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 45 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 45 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 45 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 45 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 46 is = 1 omega2 = 1.0249e-07 + ik_interpolate = 46 is = 2 omega2 = 1.0249e-07 + ik_interpolate = 46 is = 3 omega2 = 4.2019e-07 + ik_interpolate = 46 is = 4 omega2 = 7.1954e-07 + ik_interpolate = 46 is = 5 omega2 = 7.1954e-07 + ik_interpolate = 46 is = 6 omega2 = 8.6238e-07 + + ik_interpolate = 47 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 47 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 47 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 47 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 47 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 47 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 48 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 48 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 48 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 48 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 48 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 48 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 49 is = 1 omega2 = 1.5227e-07 + ik_interpolate = 49 is = 2 omega2 = 1.5227e-07 + ik_interpolate = 49 is = 3 omega2 = 2.6953e-07 + ik_interpolate = 49 is = 4 omega2 = 8.1361e-07 + ik_interpolate = 49 is = 5 omega2 = 8.1361e-07 + ik_interpolate = 49 is = 6 omega2 = 1.3121e-06 + + ik_interpolate = 50 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 50 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 50 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 50 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 50 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 50 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 51 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 51 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 51 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 51 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 51 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 51 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 52 is = 1 omega2 = 4.4208e-08 + ik_interpolate = 52 is = 2 omega2 = 4.4208e-08 + ik_interpolate = 52 is = 3 omega2 = 4.8333e-07 + ik_interpolate = 52 is = 4 omega2 = 6.0496e-07 + ik_interpolate = 52 is = 5 omega2 = 6.0496e-07 + ik_interpolate = 52 is = 6 omega2 = 8.7737e-07 + + ik_interpolate = 53 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 53 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 53 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 53 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 53 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 53 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 54 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 54 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 54 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 54 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 54 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 54 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 55 is = 1 omega2 = 1.0249e-07 + ik_interpolate = 55 is = 2 omega2 = 1.0249e-07 + ik_interpolate = 55 is = 3 omega2 = 4.2019e-07 + ik_interpolate = 55 is = 4 omega2 = 7.1954e-07 + ik_interpolate = 55 is = 5 omega2 = 7.1954e-07 + ik_interpolate = 55 is = 6 omega2 = 8.6238e-07 + + ik_interpolate = 56 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 56 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 56 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 56 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 56 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 56 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 57 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 57 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 57 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 57 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 57 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 57 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 58 is = 1 omega2 = 1.0249e-07 + ik_interpolate = 58 is = 2 omega2 = 1.0249e-07 + ik_interpolate = 58 is = 3 omega2 = 4.2019e-07 + ik_interpolate = 58 is = 4 omega2 = 7.1954e-07 + ik_interpolate = 58 is = 5 omega2 = 7.1954e-07 + ik_interpolate = 58 is = 6 omega2 = 8.6238e-07 + + ik_interpolate = 59 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 59 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 59 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 59 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 59 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 59 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 60 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 60 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 60 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 60 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 60 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 60 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 61 is = 1 omega2 = 4.4208e-08 + ik_interpolate = 61 is = 2 omega2 = 4.4208e-08 + ik_interpolate = 61 is = 3 omega2 = 4.8333e-07 + ik_interpolate = 61 is = 4 omega2 = 6.0496e-07 + ik_interpolate = 61 is = 5 omega2 = 6.0496e-07 + ik_interpolate = 61 is = 6 omega2 = 8.7737e-07 + + ik_interpolate = 62 is = 1 omega2 = 1.7337e-07 + ik_interpolate = 62 is = 2 omega2 = 1.9599e-07 + ik_interpolate = 62 is = 3 omega2 = 2.8282e-07 + ik_interpolate = 62 is = 4 omega2 = 7.7513e-07 + ik_interpolate = 62 is = 5 omega2 = 8.5179e-07 + ik_interpolate = 62 is = 6 omega2 = 9.9302e-07 + + ik_interpolate = 63 is = 1 omega2 = 8.2074e-08 + ik_interpolate = 63 is = 2 omega2 = 3.1262e-07 + ik_interpolate = 63 is = 3 omega2 = 5.7929e-07 + ik_interpolate = 63 is = 4 omega2 = 6.8774e-07 + ik_interpolate = 63 is = 5 omega2 = 7.9247e-07 + ik_interpolate = 63 is = 6 omega2 = 9.3830e-07 + + ik_interpolate = 64 is = 1 omega2 = 1.5227e-07 + ik_interpolate = 64 is = 2 omega2 = 1.5227e-07 + ik_interpolate = 64 is = 3 omega2 = 2.6953e-07 + ik_interpolate = 64 is = 4 omega2 = 8.1361e-07 + ik_interpolate = 64 is = 5 omega2 = 8.1361e-07 + ik_interpolate = 64 is = 6 omega2 = 1.3121e-06 + + Temperature = 9.0000e+02 K + SCPH ITER 1 : DIFF = N/A + SCPH ITER 2 : DIFF = 1.4253e-07 + SCPH ITER 3 : DIFF = 1.2527e-07 + SCPH ITER 4 : DIFF = 1.1010e-07 + SCPH ITER 5 : DIFF = 9.6775e-08 + SCPH ITER 6 : DIFF = 8.5065e-08 + SCPH ITER 7 : DIFF = 7.4774e-08 + SCPH ITER 8 : DIFF = 6.5731e-08 + SCPH ITER 9 : DIFF = 5.7783e-08 + SCPH ITER 10 : DIFF = 5.0797e-08 + SCPH ITER 11 : DIFF = 4.4657e-08 + SCPH ITER 12 : DIFF = 3.9259e-08 + SCPH ITER 13 : DIFF = 3.4515e-08 + SCPH ITER 14 : DIFF = 3.0344e-08 + SCPH ITER 15 : DIFF = 2.6678e-08 + SCPH ITER 16 : DIFF = 2.3455e-08 + SCPH ITER 17 : DIFF = 2.0621e-08 + SCPH ITER 18 : DIFF = 1.8130e-08 + SCPH ITER 19 : DIFF = 1.5940e-08 + SCPH ITER 20 : DIFF = 1.4015e-08 + SCPH ITER 21 : DIFF = 1.2322e-08 + SCPH ITER 22 : DIFF = 1.0834e-08 + SCPH ITER 23 : DIFF = 9.5253e-09 + DIFF < SCPH_TOL : break SCPH loop + Temp = 9.0000e+02 : convergence achieved in 23 iterations. +New eigenvalues + ik_interpolate = 1 is = 1 omega2 = 1.1047e-22 + ik_interpolate = 1 is = 2 omega2 = 1.6441e-22 + ik_interpolate = 1 is = 3 omega2 = 2.5451e-22 + ik_interpolate = 1 is = 4 omega2 = 3.9131e-07 + ik_interpolate = 1 is = 5 omega2 = 3.9131e-07 + ik_interpolate = 1 is = 6 omega2 = 3.9131e-07 + + ik_interpolate = 2 is = 1 omega2 = 1.5001e-07 + ik_interpolate = 2 is = 2 omega2 = 1.5001e-07 + ik_interpolate = 2 is = 3 omega2 = 2.6883e-07 + ik_interpolate = 2 is = 4 omega2 = 8.0034e-07 + ik_interpolate = 2 is = 5 omega2 = 8.0034e-07 + ik_interpolate = 2 is = 6 omega2 = 1.2987e-06 + + ik_interpolate = 3 is = 1 omega2 = 3.2790e-07 + ik_interpolate = 3 is = 2 omega2 = 3.2790e-07 + ik_interpolate = 3 is = 3 omega2 = 7.0053e-07 + ik_interpolate = 3 is = 4 omega2 = 8.2355e-07 + ik_interpolate = 3 is = 5 omega2 = 8.2355e-07 + ik_interpolate = 3 is = 6 omega2 = 9.8498e-07 + + ik_interpolate = 4 is = 1 omega2 = 1.5001e-07 + ik_interpolate = 4 is = 2 omega2 = 1.5001e-07 + ik_interpolate = 4 is = 3 omega2 = 2.6883e-07 + ik_interpolate = 4 is = 4 omega2 = 8.0034e-07 + ik_interpolate = 4 is = 5 omega2 = 8.0034e-07 + ik_interpolate = 4 is = 6 omega2 = 1.2987e-06 + + ik_interpolate = 5 is = 1 omega2 = 1.5001e-07 + ik_interpolate = 5 is = 2 omega2 = 1.5001e-07 + ik_interpolate = 5 is = 3 omega2 = 2.6883e-07 + ik_interpolate = 5 is = 4 omega2 = 8.0034e-07 + ik_interpolate = 5 is = 5 omega2 = 8.0034e-07 + ik_interpolate = 5 is = 6 omega2 = 1.2987e-06 + + ik_interpolate = 6 is = 1 omega2 = 4.3992e-08 + ik_interpolate = 6 is = 2 omega2 = 4.3992e-08 + ik_interpolate = 6 is = 3 omega2 = 4.7735e-07 + ik_interpolate = 6 is = 4 omega2 = 5.8524e-07 + ik_interpolate = 6 is = 5 omega2 = 5.8524e-07 + ik_interpolate = 6 is = 6 omega2 = 8.7344e-07 + + ik_interpolate = 7 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 7 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 7 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 7 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 7 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 7 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 8 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 8 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 8 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 8 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 8 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 8 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 9 is = 1 omega2 = 3.2790e-07 + ik_interpolate = 9 is = 2 omega2 = 3.2790e-07 + ik_interpolate = 9 is = 3 omega2 = 7.0053e-07 + ik_interpolate = 9 is = 4 omega2 = 8.2355e-07 + ik_interpolate = 9 is = 5 omega2 = 8.2355e-07 + ik_interpolate = 9 is = 6 omega2 = 9.8498e-07 + + ik_interpolate = 10 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 10 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 10 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 10 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 10 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 10 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 11 is = 1 omega2 = 6.2739e-08 + ik_interpolate = 11 is = 2 omega2 = 6.2739e-08 + ik_interpolate = 11 is = 3 omega2 = 1.1338e-07 + ik_interpolate = 11 is = 4 omega2 = 6.3858e-07 + ik_interpolate = 11 is = 5 omega2 = 6.3858e-07 + ik_interpolate = 11 is = 6 omega2 = 7.2799e-07 + + ik_interpolate = 12 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 12 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 12 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 12 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 12 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 12 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 13 is = 1 omega2 = 1.5001e-07 + ik_interpolate = 13 is = 2 omega2 = 1.5001e-07 + ik_interpolate = 13 is = 3 omega2 = 2.6883e-07 + ik_interpolate = 13 is = 4 omega2 = 8.0034e-07 + ik_interpolate = 13 is = 5 omega2 = 8.0034e-07 + ik_interpolate = 13 is = 6 omega2 = 1.2987e-06 + + ik_interpolate = 14 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 14 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 14 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 14 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 14 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 14 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 15 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 15 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 15 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 15 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 15 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 15 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 16 is = 1 omega2 = 4.3992e-08 + ik_interpolate = 16 is = 2 omega2 = 4.3992e-08 + ik_interpolate = 16 is = 3 omega2 = 4.7735e-07 + ik_interpolate = 16 is = 4 omega2 = 5.8524e-07 + ik_interpolate = 16 is = 5 omega2 = 5.8524e-07 + ik_interpolate = 16 is = 6 omega2 = 8.7344e-07 + + ik_interpolate = 17 is = 1 omega2 = 1.5001e-07 + ik_interpolate = 17 is = 2 omega2 = 1.5001e-07 + ik_interpolate = 17 is = 3 omega2 = 2.6883e-07 + ik_interpolate = 17 is = 4 omega2 = 8.0034e-07 + ik_interpolate = 17 is = 5 omega2 = 8.0034e-07 + ik_interpolate = 17 is = 6 omega2 = 1.2987e-06 + + ik_interpolate = 18 is = 1 omega2 = 4.3992e-08 + ik_interpolate = 18 is = 2 omega2 = 4.3992e-08 + ik_interpolate = 18 is = 3 omega2 = 4.7735e-07 + ik_interpolate = 18 is = 4 omega2 = 5.8524e-07 + ik_interpolate = 18 is = 5 omega2 = 5.8524e-07 + ik_interpolate = 18 is = 6 omega2 = 8.7344e-07 + + ik_interpolate = 19 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 19 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 19 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 19 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 19 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 19 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 20 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 20 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 20 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 20 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 20 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 20 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 21 is = 1 omega2 = 4.3992e-08 + ik_interpolate = 21 is = 2 omega2 = 4.3992e-08 + ik_interpolate = 21 is = 3 omega2 = 4.7735e-07 + ik_interpolate = 21 is = 4 omega2 = 5.8524e-07 + ik_interpolate = 21 is = 5 omega2 = 5.8524e-07 + ik_interpolate = 21 is = 6 omega2 = 8.7344e-07 + + ik_interpolate = 22 is = 1 omega2 = 1.5001e-07 + ik_interpolate = 22 is = 2 omega2 = 1.5001e-07 + ik_interpolate = 22 is = 3 omega2 = 2.6883e-07 + ik_interpolate = 22 is = 4 omega2 = 8.0034e-07 + ik_interpolate = 22 is = 5 omega2 = 8.0034e-07 + ik_interpolate = 22 is = 6 omega2 = 1.2987e-06 + + ik_interpolate = 23 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 23 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 23 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 23 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 23 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 23 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 24 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 24 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 24 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 24 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 24 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 24 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 25 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 25 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 25 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 25 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 25 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 25 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 26 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 26 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 26 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 26 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 26 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 26 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 27 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 27 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 27 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 27 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 27 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 27 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 28 is = 1 omega2 = 1.0150e-07 + ik_interpolate = 28 is = 2 omega2 = 1.0150e-07 + ik_interpolate = 28 is = 3 omega2 = 4.1509e-07 + ik_interpolate = 28 is = 4 omega2 = 7.0156e-07 + ik_interpolate = 28 is = 5 omega2 = 7.0156e-07 + ik_interpolate = 28 is = 6 omega2 = 8.5557e-07 + + ik_interpolate = 29 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 29 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 29 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 29 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 29 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 29 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 30 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 30 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 30 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 30 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 30 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 30 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 31 is = 1 omega2 = 1.0150e-07 + ik_interpolate = 31 is = 2 omega2 = 1.0150e-07 + ik_interpolate = 31 is = 3 omega2 = 4.1509e-07 + ik_interpolate = 31 is = 4 omega2 = 7.0156e-07 + ik_interpolate = 31 is = 5 omega2 = 7.0156e-07 + ik_interpolate = 31 is = 6 omega2 = 8.5557e-07 + + ik_interpolate = 32 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 32 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 32 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 32 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 32 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 32 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 33 is = 1 omega2 = 3.2790e-07 + ik_interpolate = 33 is = 2 omega2 = 3.2790e-07 + ik_interpolate = 33 is = 3 omega2 = 7.0053e-07 + ik_interpolate = 33 is = 4 omega2 = 8.2355e-07 + ik_interpolate = 33 is = 5 omega2 = 8.2355e-07 + ik_interpolate = 33 is = 6 omega2 = 9.8498e-07 + + ik_interpolate = 34 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 34 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 34 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 34 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 34 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 34 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 35 is = 1 omega2 = 6.2739e-08 + ik_interpolate = 35 is = 2 omega2 = 6.2739e-08 + ik_interpolate = 35 is = 3 omega2 = 1.1338e-07 + ik_interpolate = 35 is = 4 omega2 = 6.3858e-07 + ik_interpolate = 35 is = 5 omega2 = 6.3858e-07 + ik_interpolate = 35 is = 6 omega2 = 7.2799e-07 + + ik_interpolate = 36 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 36 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 36 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 36 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 36 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 36 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 37 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 37 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 37 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 37 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 37 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 37 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 38 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 38 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 38 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 38 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 38 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 38 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 39 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 39 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 39 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 39 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 39 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 39 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 40 is = 1 omega2 = 1.0150e-07 + ik_interpolate = 40 is = 2 omega2 = 1.0150e-07 + ik_interpolate = 40 is = 3 omega2 = 4.1509e-07 + ik_interpolate = 40 is = 4 omega2 = 7.0156e-07 + ik_interpolate = 40 is = 5 omega2 = 7.0156e-07 + ik_interpolate = 40 is = 6 omega2 = 8.5557e-07 + + ik_interpolate = 41 is = 1 omega2 = 6.2739e-08 + ik_interpolate = 41 is = 2 omega2 = 6.2739e-08 + ik_interpolate = 41 is = 3 omega2 = 1.1338e-07 + ik_interpolate = 41 is = 4 omega2 = 6.3858e-07 + ik_interpolate = 41 is = 5 omega2 = 6.3858e-07 + ik_interpolate = 41 is = 6 omega2 = 7.2799e-07 + + ik_interpolate = 42 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 42 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 42 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 42 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 42 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 42 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 43 is = 1 omega2 = 3.2790e-07 + ik_interpolate = 43 is = 2 omega2 = 3.2790e-07 + ik_interpolate = 43 is = 3 omega2 = 7.0053e-07 + ik_interpolate = 43 is = 4 omega2 = 8.2355e-07 + ik_interpolate = 43 is = 5 omega2 = 8.2355e-07 + ik_interpolate = 43 is = 6 omega2 = 9.8498e-07 + + ik_interpolate = 44 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 44 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 44 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 44 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 44 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 44 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 45 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 45 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 45 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 45 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 45 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 45 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 46 is = 1 omega2 = 1.0150e-07 + ik_interpolate = 46 is = 2 omega2 = 1.0150e-07 + ik_interpolate = 46 is = 3 omega2 = 4.1509e-07 + ik_interpolate = 46 is = 4 omega2 = 7.0156e-07 + ik_interpolate = 46 is = 5 omega2 = 7.0156e-07 + ik_interpolate = 46 is = 6 omega2 = 8.5557e-07 + + ik_interpolate = 47 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 47 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 47 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 47 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 47 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 47 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 48 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 48 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 48 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 48 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 48 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 48 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 49 is = 1 omega2 = 1.5001e-07 + ik_interpolate = 49 is = 2 omega2 = 1.5001e-07 + ik_interpolate = 49 is = 3 omega2 = 2.6883e-07 + ik_interpolate = 49 is = 4 omega2 = 8.0034e-07 + ik_interpolate = 49 is = 5 omega2 = 8.0034e-07 + ik_interpolate = 49 is = 6 omega2 = 1.2987e-06 + + ik_interpolate = 50 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 50 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 50 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 50 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 50 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 50 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 51 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 51 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 51 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 51 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 51 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 51 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 52 is = 1 omega2 = 4.3992e-08 + ik_interpolate = 52 is = 2 omega2 = 4.3992e-08 + ik_interpolate = 52 is = 3 omega2 = 4.7735e-07 + ik_interpolate = 52 is = 4 omega2 = 5.8524e-07 + ik_interpolate = 52 is = 5 omega2 = 5.8524e-07 + ik_interpolate = 52 is = 6 omega2 = 8.7344e-07 + + ik_interpolate = 53 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 53 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 53 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 53 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 53 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 53 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 54 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 54 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 54 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 54 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 54 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 54 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 55 is = 1 omega2 = 1.0150e-07 + ik_interpolate = 55 is = 2 omega2 = 1.0150e-07 + ik_interpolate = 55 is = 3 omega2 = 4.1509e-07 + ik_interpolate = 55 is = 4 omega2 = 7.0156e-07 + ik_interpolate = 55 is = 5 omega2 = 7.0156e-07 + ik_interpolate = 55 is = 6 omega2 = 8.5557e-07 + + ik_interpolate = 56 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 56 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 56 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 56 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 56 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 56 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 57 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 57 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 57 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 57 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 57 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 57 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 58 is = 1 omega2 = 1.0150e-07 + ik_interpolate = 58 is = 2 omega2 = 1.0150e-07 + ik_interpolate = 58 is = 3 omega2 = 4.1509e-07 + ik_interpolate = 58 is = 4 omega2 = 7.0156e-07 + ik_interpolate = 58 is = 5 omega2 = 7.0156e-07 + ik_interpolate = 58 is = 6 omega2 = 8.5557e-07 + + ik_interpolate = 59 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 59 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 59 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 59 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 59 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 59 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 60 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 60 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 60 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 60 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 60 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 60 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 61 is = 1 omega2 = 4.3992e-08 + ik_interpolate = 61 is = 2 omega2 = 4.3992e-08 + ik_interpolate = 61 is = 3 omega2 = 4.7735e-07 + ik_interpolate = 61 is = 4 omega2 = 5.8524e-07 + ik_interpolate = 61 is = 5 omega2 = 5.8524e-07 + ik_interpolate = 61 is = 6 omega2 = 8.7344e-07 + + ik_interpolate = 62 is = 1 omega2 = 1.7117e-07 + ik_interpolate = 62 is = 2 omega2 = 1.9316e-07 + ik_interpolate = 62 is = 3 omega2 = 2.8386e-07 + ik_interpolate = 62 is = 4 omega2 = 7.6237e-07 + ik_interpolate = 62 is = 5 omega2 = 8.3871e-07 + ik_interpolate = 62 is = 6 omega2 = 9.7995e-07 + + ik_interpolate = 63 is = 1 omega2 = 8.2097e-08 + ik_interpolate = 63 is = 2 omega2 = 3.0680e-07 + ik_interpolate = 63 is = 3 omega2 = 5.7573e-07 + ik_interpolate = 63 is = 4 omega2 = 6.6964e-07 + ik_interpolate = 63 is = 5 omega2 = 7.8775e-07 + ik_interpolate = 63 is = 6 omega2 = 9.3332e-07 + + ik_interpolate = 64 is = 1 omega2 = 1.5001e-07 + ik_interpolate = 64 is = 2 omega2 = 1.5001e-07 + ik_interpolate = 64 is = 3 omega2 = 2.6883e-07 + ik_interpolate = 64 is = 4 omega2 = 8.0034e-07 + ik_interpolate = 64 is = 5 omega2 = 8.0034e-07 + ik_interpolate = 64 is = 6 omega2 = 1.2987e-06 + + Temperature = 8.0000e+02 K + SCPH ITER 1 : DIFF = N/A + SCPH ITER 2 : DIFF = 1.3400e-07 + SCPH ITER 3 : DIFF = 1.1796e-07 + SCPH ITER 4 : DIFF = 1.0384e-07 + SCPH ITER 5 : DIFF = 9.1415e-08 + SCPH ITER 6 : DIFF = 8.0481e-08 + SCPH ITER 7 : DIFF = 7.0857e-08 + SCPH ITER 8 : DIFF = 6.2386e-08 + SCPH ITER 9 : DIFF = 5.4928e-08 + SCPH ITER 10 : DIFF = 4.8364e-08 + SCPH ITER 11 : DIFF = 4.2585e-08 + SCPH ITER 12 : DIFF = 3.7497e-08 + SCPH ITER 13 : DIFF = 3.3017e-08 + SCPH ITER 14 : DIFF = 2.9073e-08 + SCPH ITER 15 : DIFF = 2.5601e-08 + SCPH ITER 16 : DIFF = 2.2543e-08 + SCPH ITER 17 : DIFF = 1.9851e-08 + SCPH ITER 18 : DIFF = 1.7480e-08 + SCPH ITER 19 : DIFF = 1.5393e-08 + SCPH ITER 20 : DIFF = 1.3555e-08 + SCPH ITER 21 : DIFF = 1.1936e-08 + SCPH ITER 22 : DIFF = 1.0511e-08 + SCPH ITER 23 : DIFF = 9.2559e-09 + DIFF < SCPH_TOL : break SCPH loop + Temp = 8.0000e+02 : convergence achieved in 23 iterations. +New eigenvalues + ik_interpolate = 1 is = 1 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 2 omega2 = 6.6174e-23 + ik_interpolate = 1 is = 3 omega2 = 1.0855e-22 + ik_interpolate = 1 is = 4 omega2 = 3.6800e-07 + ik_interpolate = 1 is = 5 omega2 = 3.6800e-07 + ik_interpolate = 1 is = 6 omega2 = 3.6800e-07 + + ik_interpolate = 2 is = 1 omega2 = 1.4775e-07 + ik_interpolate = 2 is = 2 omega2 = 1.4775e-07 + ik_interpolate = 2 is = 3 omega2 = 2.6813e-07 + ik_interpolate = 2 is = 4 omega2 = 7.8698e-07 + ik_interpolate = 2 is = 5 omega2 = 7.8698e-07 + ik_interpolate = 2 is = 6 omega2 = 1.2852e-06 + + ik_interpolate = 3 is = 1 omega2 = 3.2271e-07 + ik_interpolate = 3 is = 2 omega2 = 3.2271e-07 + ik_interpolate = 3 is = 3 omega2 = 6.9915e-07 + ik_interpolate = 3 is = 4 omega2 = 8.1966e-07 + ik_interpolate = 3 is = 5 omega2 = 8.1966e-07 + ik_interpolate = 3 is = 6 omega2 = 9.7992e-07 + + ik_interpolate = 4 is = 1 omega2 = 1.4775e-07 + ik_interpolate = 4 is = 2 omega2 = 1.4775e-07 + ik_interpolate = 4 is = 3 omega2 = 2.6813e-07 + ik_interpolate = 4 is = 4 omega2 = 7.8698e-07 + ik_interpolate = 4 is = 5 omega2 = 7.8698e-07 + ik_interpolate = 4 is = 6 omega2 = 1.2852e-06 + + ik_interpolate = 5 is = 1 omega2 = 1.4775e-07 + ik_interpolate = 5 is = 2 omega2 = 1.4775e-07 + ik_interpolate = 5 is = 3 omega2 = 2.6813e-07 + ik_interpolate = 5 is = 4 omega2 = 7.8698e-07 + ik_interpolate = 5 is = 5 omega2 = 7.8698e-07 + ik_interpolate = 5 is = 6 omega2 = 1.2852e-06 + + ik_interpolate = 6 is = 1 omega2 = 4.3777e-08 + ik_interpolate = 6 is = 2 omega2 = 4.3777e-08 + ik_interpolate = 6 is = 3 omega2 = 4.7134e-07 + ik_interpolate = 6 is = 4 omega2 = 5.6539e-07 + ik_interpolate = 6 is = 5 omega2 = 5.6539e-07 + ik_interpolate = 6 is = 6 omega2 = 8.6949e-07 + + ik_interpolate = 7 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 7 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 7 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 7 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 7 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 7 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 8 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 8 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 8 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 8 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 8 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 8 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 9 is = 1 omega2 = 3.2271e-07 + ik_interpolate = 9 is = 2 omega2 = 3.2271e-07 + ik_interpolate = 9 is = 3 omega2 = 6.9915e-07 + ik_interpolate = 9 is = 4 omega2 = 8.1966e-07 + ik_interpolate = 9 is = 5 omega2 = 8.1966e-07 + ik_interpolate = 9 is = 6 omega2 = 9.7992e-07 + + ik_interpolate = 10 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 10 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 10 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 10 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 10 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 10 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 11 is = 1 omega2 = 6.1508e-08 + ik_interpolate = 11 is = 2 omega2 = 6.1508e-08 + ik_interpolate = 11 is = 3 omega2 = 1.1103e-07 + ik_interpolate = 11 is = 4 omega2 = 6.1985e-07 + ik_interpolate = 11 is = 5 omega2 = 6.1985e-07 + ik_interpolate = 11 is = 6 omega2 = 7.0974e-07 + + ik_interpolate = 12 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 12 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 12 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 12 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 12 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 12 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 13 is = 1 omega2 = 1.4775e-07 + ik_interpolate = 13 is = 2 omega2 = 1.4775e-07 + ik_interpolate = 13 is = 3 omega2 = 2.6813e-07 + ik_interpolate = 13 is = 4 omega2 = 7.8698e-07 + ik_interpolate = 13 is = 5 omega2 = 7.8698e-07 + ik_interpolate = 13 is = 6 omega2 = 1.2852e-06 + + ik_interpolate = 14 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 14 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 14 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 14 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 14 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 14 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 15 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 15 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 15 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 15 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 15 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 15 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 16 is = 1 omega2 = 4.3777e-08 + ik_interpolate = 16 is = 2 omega2 = 4.3777e-08 + ik_interpolate = 16 is = 3 omega2 = 4.7134e-07 + ik_interpolate = 16 is = 4 omega2 = 5.6539e-07 + ik_interpolate = 16 is = 5 omega2 = 5.6539e-07 + ik_interpolate = 16 is = 6 omega2 = 8.6949e-07 + + ik_interpolate = 17 is = 1 omega2 = 1.4775e-07 + ik_interpolate = 17 is = 2 omega2 = 1.4775e-07 + ik_interpolate = 17 is = 3 omega2 = 2.6813e-07 + ik_interpolate = 17 is = 4 omega2 = 7.8698e-07 + ik_interpolate = 17 is = 5 omega2 = 7.8698e-07 + ik_interpolate = 17 is = 6 omega2 = 1.2852e-06 + + ik_interpolate = 18 is = 1 omega2 = 4.3777e-08 + ik_interpolate = 18 is = 2 omega2 = 4.3777e-08 + ik_interpolate = 18 is = 3 omega2 = 4.7134e-07 + ik_interpolate = 18 is = 4 omega2 = 5.6539e-07 + ik_interpolate = 18 is = 5 omega2 = 5.6539e-07 + ik_interpolate = 18 is = 6 omega2 = 8.6949e-07 + + ik_interpolate = 19 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 19 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 19 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 19 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 19 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 19 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 20 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 20 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 20 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 20 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 20 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 20 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 21 is = 1 omega2 = 4.3777e-08 + ik_interpolate = 21 is = 2 omega2 = 4.3777e-08 + ik_interpolate = 21 is = 3 omega2 = 4.7134e-07 + ik_interpolate = 21 is = 4 omega2 = 5.6539e-07 + ik_interpolate = 21 is = 5 omega2 = 5.6539e-07 + ik_interpolate = 21 is = 6 omega2 = 8.6949e-07 + + ik_interpolate = 22 is = 1 omega2 = 1.4775e-07 + ik_interpolate = 22 is = 2 omega2 = 1.4775e-07 + ik_interpolate = 22 is = 3 omega2 = 2.6813e-07 + ik_interpolate = 22 is = 4 omega2 = 7.8698e-07 + ik_interpolate = 22 is = 5 omega2 = 7.8698e-07 + ik_interpolate = 22 is = 6 omega2 = 1.2852e-06 + + ik_interpolate = 23 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 23 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 23 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 23 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 23 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 23 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 24 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 24 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 24 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 24 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 24 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 24 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 25 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 25 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 25 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 25 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 25 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 25 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 26 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 26 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 26 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 26 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 26 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 26 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 27 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 27 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 27 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 27 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 27 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 27 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 28 is = 1 omega2 = 1.0050e-07 + ik_interpolate = 28 is = 2 omega2 = 1.0050e-07 + ik_interpolate = 28 is = 3 omega2 = 4.0995e-07 + ik_interpolate = 28 is = 4 omega2 = 6.8347e-07 + ik_interpolate = 28 is = 5 omega2 = 6.8347e-07 + ik_interpolate = 28 is = 6 omega2 = 8.4872e-07 + + ik_interpolate = 29 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 29 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 29 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 29 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 29 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 29 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 30 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 30 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 30 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 30 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 30 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 30 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 31 is = 1 omega2 = 1.0050e-07 + ik_interpolate = 31 is = 2 omega2 = 1.0050e-07 + ik_interpolate = 31 is = 3 omega2 = 4.0995e-07 + ik_interpolate = 31 is = 4 omega2 = 6.8347e-07 + ik_interpolate = 31 is = 5 omega2 = 6.8347e-07 + ik_interpolate = 31 is = 6 omega2 = 8.4872e-07 + + ik_interpolate = 32 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 32 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 32 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 32 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 32 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 32 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 33 is = 1 omega2 = 3.2271e-07 + ik_interpolate = 33 is = 2 omega2 = 3.2271e-07 + ik_interpolate = 33 is = 3 omega2 = 6.9915e-07 + ik_interpolate = 33 is = 4 omega2 = 8.1966e-07 + ik_interpolate = 33 is = 5 omega2 = 8.1966e-07 + ik_interpolate = 33 is = 6 omega2 = 9.7992e-07 + + ik_interpolate = 34 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 34 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 34 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 34 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 34 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 34 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 35 is = 1 omega2 = 6.1508e-08 + ik_interpolate = 35 is = 2 omega2 = 6.1508e-08 + ik_interpolate = 35 is = 3 omega2 = 1.1103e-07 + ik_interpolate = 35 is = 4 omega2 = 6.1985e-07 + ik_interpolate = 35 is = 5 omega2 = 6.1985e-07 + ik_interpolate = 35 is = 6 omega2 = 7.0974e-07 + + ik_interpolate = 36 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 36 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 36 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 36 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 36 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 36 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 37 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 37 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 37 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 37 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 37 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 37 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 38 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 38 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 38 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 38 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 38 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 38 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 39 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 39 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 39 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 39 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 39 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 39 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 40 is = 1 omega2 = 1.0050e-07 + ik_interpolate = 40 is = 2 omega2 = 1.0050e-07 + ik_interpolate = 40 is = 3 omega2 = 4.0995e-07 + ik_interpolate = 40 is = 4 omega2 = 6.8347e-07 + ik_interpolate = 40 is = 5 omega2 = 6.8347e-07 + ik_interpolate = 40 is = 6 omega2 = 8.4872e-07 + + ik_interpolate = 41 is = 1 omega2 = 6.1508e-08 + ik_interpolate = 41 is = 2 omega2 = 6.1508e-08 + ik_interpolate = 41 is = 3 omega2 = 1.1103e-07 + ik_interpolate = 41 is = 4 omega2 = 6.1985e-07 + ik_interpolate = 41 is = 5 omega2 = 6.1985e-07 + ik_interpolate = 41 is = 6 omega2 = 7.0974e-07 + + ik_interpolate = 42 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 42 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 42 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 42 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 42 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 42 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 43 is = 1 omega2 = 3.2271e-07 + ik_interpolate = 43 is = 2 omega2 = 3.2271e-07 + ik_interpolate = 43 is = 3 omega2 = 6.9915e-07 + ik_interpolate = 43 is = 4 omega2 = 8.1966e-07 + ik_interpolate = 43 is = 5 omega2 = 8.1966e-07 + ik_interpolate = 43 is = 6 omega2 = 9.7992e-07 + + ik_interpolate = 44 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 44 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 44 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 44 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 44 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 44 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 45 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 45 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 45 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 45 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 45 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 45 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 46 is = 1 omega2 = 1.0050e-07 + ik_interpolate = 46 is = 2 omega2 = 1.0050e-07 + ik_interpolate = 46 is = 3 omega2 = 4.0995e-07 + ik_interpolate = 46 is = 4 omega2 = 6.8347e-07 + ik_interpolate = 46 is = 5 omega2 = 6.8347e-07 + ik_interpolate = 46 is = 6 omega2 = 8.4872e-07 + + ik_interpolate = 47 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 47 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 47 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 47 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 47 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 47 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 48 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 48 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 48 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 48 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 48 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 48 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 49 is = 1 omega2 = 1.4775e-07 + ik_interpolate = 49 is = 2 omega2 = 1.4775e-07 + ik_interpolate = 49 is = 3 omega2 = 2.6813e-07 + ik_interpolate = 49 is = 4 omega2 = 7.8698e-07 + ik_interpolate = 49 is = 5 omega2 = 7.8698e-07 + ik_interpolate = 49 is = 6 omega2 = 1.2852e-06 + + ik_interpolate = 50 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 50 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 50 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 50 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 50 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 50 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 51 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 51 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 51 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 51 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 51 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 51 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 52 is = 1 omega2 = 4.3777e-08 + ik_interpolate = 52 is = 2 omega2 = 4.3777e-08 + ik_interpolate = 52 is = 3 omega2 = 4.7134e-07 + ik_interpolate = 52 is = 4 omega2 = 5.6539e-07 + ik_interpolate = 52 is = 5 omega2 = 5.6539e-07 + ik_interpolate = 52 is = 6 omega2 = 8.6949e-07 + + ik_interpolate = 53 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 53 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 53 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 53 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 53 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 53 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 54 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 54 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 54 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 54 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 54 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 54 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 55 is = 1 omega2 = 1.0050e-07 + ik_interpolate = 55 is = 2 omega2 = 1.0050e-07 + ik_interpolate = 55 is = 3 omega2 = 4.0995e-07 + ik_interpolate = 55 is = 4 omega2 = 6.8347e-07 + ik_interpolate = 55 is = 5 omega2 = 6.8347e-07 + ik_interpolate = 55 is = 6 omega2 = 8.4872e-07 + + ik_interpolate = 56 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 56 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 56 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 56 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 56 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 56 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 57 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 57 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 57 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 57 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 57 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 57 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 58 is = 1 omega2 = 1.0050e-07 + ik_interpolate = 58 is = 2 omega2 = 1.0050e-07 + ik_interpolate = 58 is = 3 omega2 = 4.0995e-07 + ik_interpolate = 58 is = 4 omega2 = 6.8347e-07 + ik_interpolate = 58 is = 5 omega2 = 6.8347e-07 + ik_interpolate = 58 is = 6 omega2 = 8.4872e-07 + + ik_interpolate = 59 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 59 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 59 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 59 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 59 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 59 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 60 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 60 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 60 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 60 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 60 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 60 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 61 is = 1 omega2 = 4.3777e-08 + ik_interpolate = 61 is = 2 omega2 = 4.3777e-08 + ik_interpolate = 61 is = 3 omega2 = 4.7134e-07 + ik_interpolate = 61 is = 4 omega2 = 5.6539e-07 + ik_interpolate = 61 is = 5 omega2 = 5.6539e-07 + ik_interpolate = 61 is = 6 omega2 = 8.6949e-07 + + ik_interpolate = 62 is = 1 omega2 = 1.6895e-07 + ik_interpolate = 62 is = 2 omega2 = 1.9031e-07 + ik_interpolate = 62 is = 3 omega2 = 2.8491e-07 + ik_interpolate = 62 is = 4 omega2 = 7.4953e-07 + ik_interpolate = 62 is = 5 omega2 = 8.2555e-07 + ik_interpolate = 62 is = 6 omega2 = 9.6680e-07 + + ik_interpolate = 63 is = 1 omega2 = 8.2123e-08 + ik_interpolate = 63 is = 2 omega2 = 3.0095e-07 + ik_interpolate = 63 is = 3 omega2 = 5.7215e-07 + ik_interpolate = 63 is = 4 omega2 = 6.5143e-07 + ik_interpolate = 63 is = 5 omega2 = 7.8302e-07 + ik_interpolate = 63 is = 6 omega2 = 9.2831e-07 + + ik_interpolate = 64 is = 1 omega2 = 1.4775e-07 + ik_interpolate = 64 is = 2 omega2 = 1.4775e-07 + ik_interpolate = 64 is = 3 omega2 = 2.6813e-07 + ik_interpolate = 64 is = 4 omega2 = 7.8698e-07 + ik_interpolate = 64 is = 5 omega2 = 7.8698e-07 + ik_interpolate = 64 is = 6 omega2 = 1.2852e-06 + + Temperature = 7.0000e+02 K + SCPH ITER 1 : DIFF = N/A + SCPH ITER 2 : DIFF = 1.2766e-07 + SCPH ITER 3 : DIFF = 1.1257e-07 + SCPH ITER 4 : DIFF = 9.9269e-08 + SCPH ITER 5 : DIFF = 8.7541e-08 + SCPH ITER 6 : DIFF = 7.7202e-08 + SCPH ITER 7 : DIFF = 6.8086e-08 + SCPH ITER 8 : DIFF = 6.0048e-08 + SCPH ITER 9 : DIFF = 5.2961e-08 + SCPH ITER 10 : DIFF = 4.6711e-08 + SCPH ITER 11 : DIFF = 4.1199e-08 + SCPH ITER 12 : DIFF = 3.6339e-08 + SCPH ITER 13 : DIFF = 3.2052e-08 + SCPH ITER 14 : DIFF = 2.8271e-08 + SCPH ITER 15 : DIFF = 2.4937e-08 + SCPH ITER 16 : DIFF = 2.1996e-08 + SCPH ITER 17 : DIFF = 1.9402e-08 + SCPH ITER 18 : DIFF = 1.7114e-08 + SCPH ITER 19 : DIFF = 1.5096e-08 + SCPH ITER 20 : DIFF = 1.3316e-08 + SCPH ITER 21 : DIFF = 1.1746e-08 + SCPH ITER 22 : DIFF = 1.0361e-08 + SCPH ITER 23 : DIFF = 9.1394e-09 + DIFF < SCPH_TOL : break SCPH loop + Temp = 7.0000e+02 : convergence achieved in 23 iterations. +New eigenvalues + ik_interpolate = 1 is = 1 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 2 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 3 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 4 omega2 = 3.4401e-07 + ik_interpolate = 1 is = 5 omega2 = 3.4401e-07 + ik_interpolate = 1 is = 6 omega2 = 3.4401e-07 + + ik_interpolate = 2 is = 1 omega2 = 1.4540e-07 + ik_interpolate = 2 is = 2 omega2 = 1.4540e-07 + ik_interpolate = 2 is = 3 omega2 = 2.6739e-07 + ik_interpolate = 2 is = 4 omega2 = 7.7319e-07 + ik_interpolate = 2 is = 5 omega2 = 7.7319e-07 + ik_interpolate = 2 is = 6 omega2 = 1.2712e-06 + + ik_interpolate = 3 is = 1 omega2 = 3.1734e-07 + ik_interpolate = 3 is = 2 omega2 = 3.1734e-07 + ik_interpolate = 3 is = 3 omega2 = 6.9767e-07 + ik_interpolate = 3 is = 4 omega2 = 8.1558e-07 + ik_interpolate = 3 is = 5 omega2 = 8.1558e-07 + ik_interpolate = 3 is = 6 omega2 = 9.7463e-07 + + ik_interpolate = 4 is = 1 omega2 = 1.4540e-07 + ik_interpolate = 4 is = 2 omega2 = 1.4540e-07 + ik_interpolate = 4 is = 3 omega2 = 2.6739e-07 + ik_interpolate = 4 is = 4 omega2 = 7.7319e-07 + ik_interpolate = 4 is = 5 omega2 = 7.7319e-07 + ik_interpolate = 4 is = 6 omega2 = 1.2712e-06 + + ik_interpolate = 5 is = 1 omega2 = 1.4540e-07 + ik_interpolate = 5 is = 2 omega2 = 1.4540e-07 + ik_interpolate = 5 is = 3 omega2 = 2.6739e-07 + ik_interpolate = 5 is = 4 omega2 = 7.7319e-07 + ik_interpolate = 5 is = 5 omega2 = 7.7319e-07 + ik_interpolate = 5 is = 6 omega2 = 1.2712e-06 + + ik_interpolate = 6 is = 1 omega2 = 4.3555e-08 + ik_interpolate = 6 is = 2 omega2 = 4.3555e-08 + ik_interpolate = 6 is = 3 omega2 = 4.6513e-07 + ik_interpolate = 6 is = 4 omega2 = 5.4495e-07 + ik_interpolate = 6 is = 5 omega2 = 5.4495e-07 + ik_interpolate = 6 is = 6 omega2 = 8.6534e-07 + + ik_interpolate = 7 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 7 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 7 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 7 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 7 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 7 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 8 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 8 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 8 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 8 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 8 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 8 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 9 is = 1 omega2 = 3.1734e-07 + ik_interpolate = 9 is = 2 omega2 = 3.1734e-07 + ik_interpolate = 9 is = 3 omega2 = 6.9767e-07 + ik_interpolate = 9 is = 4 omega2 = 8.1558e-07 + ik_interpolate = 9 is = 5 omega2 = 8.1558e-07 + ik_interpolate = 9 is = 6 omega2 = 9.7463e-07 + + ik_interpolate = 10 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 10 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 10 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 10 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 10 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 10 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 11 is = 1 omega2 = 6.0245e-08 + ik_interpolate = 11 is = 2 omega2 = 6.0245e-08 + ik_interpolate = 11 is = 3 omega2 = 1.0864e-07 + ik_interpolate = 11 is = 4 omega2 = 6.0055e-07 + ik_interpolate = 11 is = 5 omega2 = 6.0055e-07 + ik_interpolate = 11 is = 6 omega2 = 6.9092e-07 + + ik_interpolate = 12 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 12 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 12 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 12 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 12 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 12 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 13 is = 1 omega2 = 1.4540e-07 + ik_interpolate = 13 is = 2 omega2 = 1.4540e-07 + ik_interpolate = 13 is = 3 omega2 = 2.6739e-07 + ik_interpolate = 13 is = 4 omega2 = 7.7319e-07 + ik_interpolate = 13 is = 5 omega2 = 7.7319e-07 + ik_interpolate = 13 is = 6 omega2 = 1.2712e-06 + + ik_interpolate = 14 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 14 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 14 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 14 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 14 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 14 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 15 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 15 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 15 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 15 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 15 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 15 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 16 is = 1 omega2 = 4.3555e-08 + ik_interpolate = 16 is = 2 omega2 = 4.3555e-08 + ik_interpolate = 16 is = 3 omega2 = 4.6513e-07 + ik_interpolate = 16 is = 4 omega2 = 5.4495e-07 + ik_interpolate = 16 is = 5 omega2 = 5.4495e-07 + ik_interpolate = 16 is = 6 omega2 = 8.6534e-07 + + ik_interpolate = 17 is = 1 omega2 = 1.4540e-07 + ik_interpolate = 17 is = 2 omega2 = 1.4540e-07 + ik_interpolate = 17 is = 3 omega2 = 2.6739e-07 + ik_interpolate = 17 is = 4 omega2 = 7.7319e-07 + ik_interpolate = 17 is = 5 omega2 = 7.7319e-07 + ik_interpolate = 17 is = 6 omega2 = 1.2712e-06 + + ik_interpolate = 18 is = 1 omega2 = 4.3555e-08 + ik_interpolate = 18 is = 2 omega2 = 4.3555e-08 + ik_interpolate = 18 is = 3 omega2 = 4.6513e-07 + ik_interpolate = 18 is = 4 omega2 = 5.4495e-07 + ik_interpolate = 18 is = 5 omega2 = 5.4495e-07 + ik_interpolate = 18 is = 6 omega2 = 8.6534e-07 + + ik_interpolate = 19 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 19 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 19 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 19 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 19 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 19 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 20 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 20 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 20 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 20 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 20 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 20 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 21 is = 1 omega2 = 4.3555e-08 + ik_interpolate = 21 is = 2 omega2 = 4.3555e-08 + ik_interpolate = 21 is = 3 omega2 = 4.6513e-07 + ik_interpolate = 21 is = 4 omega2 = 5.4495e-07 + ik_interpolate = 21 is = 5 omega2 = 5.4495e-07 + ik_interpolate = 21 is = 6 omega2 = 8.6534e-07 + + ik_interpolate = 22 is = 1 omega2 = 1.4540e-07 + ik_interpolate = 22 is = 2 omega2 = 1.4540e-07 + ik_interpolate = 22 is = 3 omega2 = 2.6739e-07 + ik_interpolate = 22 is = 4 omega2 = 7.7319e-07 + ik_interpolate = 22 is = 5 omega2 = 7.7319e-07 + ik_interpolate = 22 is = 6 omega2 = 1.2712e-06 + + ik_interpolate = 23 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 23 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 23 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 23 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 23 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 23 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 24 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 24 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 24 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 24 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 24 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 24 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 25 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 25 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 25 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 25 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 25 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 25 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 26 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 26 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 26 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 26 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 26 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 26 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 27 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 27 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 27 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 27 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 27 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 27 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 28 is = 1 omega2 = 9.9489e-08 + ik_interpolate = 28 is = 2 omega2 = 9.9489e-08 + ik_interpolate = 28 is = 3 omega2 = 4.0464e-07 + ik_interpolate = 28 is = 4 omega2 = 6.6481e-07 + ik_interpolate = 28 is = 5 omega2 = 6.6481e-07 + ik_interpolate = 28 is = 6 omega2 = 8.4162e-07 + + ik_interpolate = 29 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 29 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 29 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 29 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 29 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 29 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 30 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 30 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 30 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 30 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 30 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 30 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 31 is = 1 omega2 = 9.9489e-08 + ik_interpolate = 31 is = 2 omega2 = 9.9489e-08 + ik_interpolate = 31 is = 3 omega2 = 4.0464e-07 + ik_interpolate = 31 is = 4 omega2 = 6.6481e-07 + ik_interpolate = 31 is = 5 omega2 = 6.6481e-07 + ik_interpolate = 31 is = 6 omega2 = 8.4162e-07 + + ik_interpolate = 32 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 32 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 32 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 32 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 32 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 32 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 33 is = 1 omega2 = 3.1734e-07 + ik_interpolate = 33 is = 2 omega2 = 3.1734e-07 + ik_interpolate = 33 is = 3 omega2 = 6.9767e-07 + ik_interpolate = 33 is = 4 omega2 = 8.1558e-07 + ik_interpolate = 33 is = 5 omega2 = 8.1558e-07 + ik_interpolate = 33 is = 6 omega2 = 9.7463e-07 + + ik_interpolate = 34 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 34 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 34 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 34 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 34 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 34 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 35 is = 1 omega2 = 6.0245e-08 + ik_interpolate = 35 is = 2 omega2 = 6.0245e-08 + ik_interpolate = 35 is = 3 omega2 = 1.0864e-07 + ik_interpolate = 35 is = 4 omega2 = 6.0055e-07 + ik_interpolate = 35 is = 5 omega2 = 6.0055e-07 + ik_interpolate = 35 is = 6 omega2 = 6.9092e-07 + + ik_interpolate = 36 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 36 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 36 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 36 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 36 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 36 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 37 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 37 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 37 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 37 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 37 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 37 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 38 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 38 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 38 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 38 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 38 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 38 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 39 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 39 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 39 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 39 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 39 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 39 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 40 is = 1 omega2 = 9.9489e-08 + ik_interpolate = 40 is = 2 omega2 = 9.9489e-08 + ik_interpolate = 40 is = 3 omega2 = 4.0464e-07 + ik_interpolate = 40 is = 4 omega2 = 6.6481e-07 + ik_interpolate = 40 is = 5 omega2 = 6.6481e-07 + ik_interpolate = 40 is = 6 omega2 = 8.4162e-07 + + ik_interpolate = 41 is = 1 omega2 = 6.0245e-08 + ik_interpolate = 41 is = 2 omega2 = 6.0245e-08 + ik_interpolate = 41 is = 3 omega2 = 1.0864e-07 + ik_interpolate = 41 is = 4 omega2 = 6.0055e-07 + ik_interpolate = 41 is = 5 omega2 = 6.0055e-07 + ik_interpolate = 41 is = 6 omega2 = 6.9092e-07 + + ik_interpolate = 42 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 42 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 42 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 42 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 42 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 42 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 43 is = 1 omega2 = 3.1734e-07 + ik_interpolate = 43 is = 2 omega2 = 3.1734e-07 + ik_interpolate = 43 is = 3 omega2 = 6.9767e-07 + ik_interpolate = 43 is = 4 omega2 = 8.1558e-07 + ik_interpolate = 43 is = 5 omega2 = 8.1558e-07 + ik_interpolate = 43 is = 6 omega2 = 9.7463e-07 + + ik_interpolate = 44 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 44 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 44 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 44 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 44 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 44 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 45 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 45 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 45 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 45 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 45 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 45 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 46 is = 1 omega2 = 9.9489e-08 + ik_interpolate = 46 is = 2 omega2 = 9.9489e-08 + ik_interpolate = 46 is = 3 omega2 = 4.0464e-07 + ik_interpolate = 46 is = 4 omega2 = 6.6481e-07 + ik_interpolate = 46 is = 5 omega2 = 6.6481e-07 + ik_interpolate = 46 is = 6 omega2 = 8.4162e-07 + + ik_interpolate = 47 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 47 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 47 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 47 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 47 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 47 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 48 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 48 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 48 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 48 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 48 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 48 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 49 is = 1 omega2 = 1.4540e-07 + ik_interpolate = 49 is = 2 omega2 = 1.4540e-07 + ik_interpolate = 49 is = 3 omega2 = 2.6739e-07 + ik_interpolate = 49 is = 4 omega2 = 7.7319e-07 + ik_interpolate = 49 is = 5 omega2 = 7.7319e-07 + ik_interpolate = 49 is = 6 omega2 = 1.2712e-06 + + ik_interpolate = 50 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 50 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 50 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 50 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 50 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 50 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 51 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 51 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 51 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 51 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 51 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 51 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 52 is = 1 omega2 = 4.3555e-08 + ik_interpolate = 52 is = 2 omega2 = 4.3555e-08 + ik_interpolate = 52 is = 3 omega2 = 4.6513e-07 + ik_interpolate = 52 is = 4 omega2 = 5.4495e-07 + ik_interpolate = 52 is = 5 omega2 = 5.4495e-07 + ik_interpolate = 52 is = 6 omega2 = 8.6534e-07 + + ik_interpolate = 53 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 53 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 53 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 53 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 53 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 53 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 54 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 54 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 54 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 54 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 54 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 54 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 55 is = 1 omega2 = 9.9489e-08 + ik_interpolate = 55 is = 2 omega2 = 9.9489e-08 + ik_interpolate = 55 is = 3 omega2 = 4.0464e-07 + ik_interpolate = 55 is = 4 omega2 = 6.6481e-07 + ik_interpolate = 55 is = 5 omega2 = 6.6481e-07 + ik_interpolate = 55 is = 6 omega2 = 8.4162e-07 + + ik_interpolate = 56 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 56 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 56 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 56 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 56 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 56 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 57 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 57 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 57 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 57 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 57 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 57 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 58 is = 1 omega2 = 9.9489e-08 + ik_interpolate = 58 is = 2 omega2 = 9.9489e-08 + ik_interpolate = 58 is = 3 omega2 = 4.0464e-07 + ik_interpolate = 58 is = 4 omega2 = 6.6481e-07 + ik_interpolate = 58 is = 5 omega2 = 6.6481e-07 + ik_interpolate = 58 is = 6 omega2 = 8.4162e-07 + + ik_interpolate = 59 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 59 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 59 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 59 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 59 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 59 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 60 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 60 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 60 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 60 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 60 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 60 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 61 is = 1 omega2 = 4.3555e-08 + ik_interpolate = 61 is = 2 omega2 = 4.3555e-08 + ik_interpolate = 61 is = 3 omega2 = 4.6513e-07 + ik_interpolate = 61 is = 4 omega2 = 5.4495e-07 + ik_interpolate = 61 is = 5 omega2 = 5.4495e-07 + ik_interpolate = 61 is = 6 omega2 = 8.6534e-07 + + ik_interpolate = 62 is = 1 omega2 = 1.6667e-07 + ik_interpolate = 62 is = 2 omega2 = 1.8737e-07 + ik_interpolate = 62 is = 3 omega2 = 2.8597e-07 + ik_interpolate = 62 is = 4 omega2 = 7.3626e-07 + ik_interpolate = 62 is = 5 omega2 = 8.1196e-07 + ik_interpolate = 62 is = 6 omega2 = 9.5322e-07 + + ik_interpolate = 63 is = 1 omega2 = 8.2149e-08 + ik_interpolate = 63 is = 2 omega2 = 2.9491e-07 + ik_interpolate = 63 is = 3 omega2 = 5.6843e-07 + ik_interpolate = 63 is = 4 omega2 = 6.3265e-07 + ik_interpolate = 63 is = 5 omega2 = 7.7807e-07 + ik_interpolate = 63 is = 6 omega2 = 9.2309e-07 + + ik_interpolate = 64 is = 1 omega2 = 1.4540e-07 + ik_interpolate = 64 is = 2 omega2 = 1.4540e-07 + ik_interpolate = 64 is = 3 omega2 = 2.6739e-07 + ik_interpolate = 64 is = 4 omega2 = 7.7319e-07 + ik_interpolate = 64 is = 5 omega2 = 7.7319e-07 + ik_interpolate = 64 is = 6 omega2 = 1.2712e-06 + + Temperature = 6.0000e+02 K + SCPH ITER 1 : DIFF = N/A + SCPH ITER 2 : DIFF = 1.1993e-07 + SCPH ITER 3 : DIFF = 1.0595e-07 + SCPH ITER 4 : DIFF = 9.3603e-08 + SCPH ITER 5 : DIFF = 8.2700e-08 + SCPH ITER 6 : DIFF = 7.3069e-08 + SCPH ITER 7 : DIFF = 6.4561e-08 + SCPH ITER 8 : DIFF = 5.7046e-08 + SCPH ITER 9 : DIFF = 5.0406e-08 + SCPH ITER 10 : DIFF = 4.4541e-08 + SCPH ITER 11 : DIFF = 3.9358e-08 + SCPH ITER 12 : DIFF = 3.4779e-08 + SCPH ITER 13 : DIFF = 3.0734e-08 + SCPH ITER 14 : DIFF = 2.7159e-08 + SCPH ITER 15 : DIFF = 2.4000e-08 + SCPH ITER 16 : DIFF = 2.1209e-08 + SCPH ITER 17 : DIFF = 1.8743e-08 + SCPH ITER 18 : DIFF = 1.6563e-08 + SCPH ITER 19 : DIFF = 1.4637e-08 + SCPH ITER 20 : DIFF = 1.2935e-08 + SCPH ITER 21 : DIFF = 1.1431e-08 + SCPH ITER 22 : DIFF = 1.0102e-08 + SCPH ITER 23 : DIFF = 8.9276e-09 + DIFF < SCPH_TOL : break SCPH loop + Temp = 6.0000e+02 : convergence achieved in 23 iterations. +New eigenvalues + ik_interpolate = 1 is = 1 omega2 = 1.0346e-22 + ik_interpolate = 1 is = 2 omega2 = 1.5882e-22 + ik_interpolate = 1 is = 3 omega2 = 1.6124e-22 + ik_interpolate = 1 is = 4 omega2 = 3.1928e-07 + ik_interpolate = 1 is = 5 omega2 = 3.1928e-07 + ik_interpolate = 1 is = 6 omega2 = 3.1928e-07 + + ik_interpolate = 2 is = 1 omega2 = 1.4296e-07 + ik_interpolate = 2 is = 2 omega2 = 1.4296e-07 + ik_interpolate = 2 is = 3 omega2 = 2.6661e-07 + ik_interpolate = 2 is = 4 omega2 = 7.5892e-07 + ik_interpolate = 2 is = 5 omega2 = 7.5892e-07 + ik_interpolate = 2 is = 6 omega2 = 1.2567e-06 + + ik_interpolate = 3 is = 1 omega2 = 3.1177e-07 + ik_interpolate = 3 is = 2 omega2 = 3.1177e-07 + ik_interpolate = 3 is = 3 omega2 = 6.9607e-07 + ik_interpolate = 3 is = 4 omega2 = 8.1130e-07 + ik_interpolate = 3 is = 5 omega2 = 8.1130e-07 + ik_interpolate = 3 is = 6 omega2 = 9.6910e-07 + + ik_interpolate = 4 is = 1 omega2 = 1.4296e-07 + ik_interpolate = 4 is = 2 omega2 = 1.4296e-07 + ik_interpolate = 4 is = 3 omega2 = 2.6661e-07 + ik_interpolate = 4 is = 4 omega2 = 7.5892e-07 + ik_interpolate = 4 is = 5 omega2 = 7.5892e-07 + ik_interpolate = 4 is = 6 omega2 = 1.2567e-06 + + ik_interpolate = 5 is = 1 omega2 = 1.4296e-07 + ik_interpolate = 5 is = 2 omega2 = 1.4296e-07 + ik_interpolate = 5 is = 3 omega2 = 2.6661e-07 + ik_interpolate = 5 is = 4 omega2 = 7.5892e-07 + ik_interpolate = 5 is = 5 omega2 = 7.5892e-07 + ik_interpolate = 5 is = 6 omega2 = 1.2567e-06 + + ik_interpolate = 6 is = 1 omega2 = 4.3326e-08 + ik_interpolate = 6 is = 2 omega2 = 4.3326e-08 + ik_interpolate = 6 is = 3 omega2 = 4.5870e-07 + ik_interpolate = 6 is = 4 omega2 = 5.2383e-07 + ik_interpolate = 6 is = 5 omega2 = 5.2383e-07 + ik_interpolate = 6 is = 6 omega2 = 8.6099e-07 + + ik_interpolate = 7 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 7 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 7 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 7 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 7 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 7 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 8 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 8 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 8 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 8 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 8 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 8 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 9 is = 1 omega2 = 3.1177e-07 + ik_interpolate = 9 is = 2 omega2 = 3.1177e-07 + ik_interpolate = 9 is = 3 omega2 = 6.9607e-07 + ik_interpolate = 9 is = 4 omega2 = 8.1130e-07 + ik_interpolate = 9 is = 5 omega2 = 8.1130e-07 + ik_interpolate = 9 is = 6 omega2 = 9.6910e-07 + + ik_interpolate = 10 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 10 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 10 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 10 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 10 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 10 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 11 is = 1 omega2 = 5.8949e-08 + ik_interpolate = 11 is = 2 omega2 = 5.8949e-08 + ik_interpolate = 11 is = 3 omega2 = 1.0620e-07 + ik_interpolate = 11 is = 4 omega2 = 5.8061e-07 + ik_interpolate = 11 is = 5 omega2 = 5.8061e-07 + ik_interpolate = 11 is = 6 omega2 = 6.7148e-07 + + ik_interpolate = 12 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 12 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 12 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 12 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 12 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 12 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 13 is = 1 omega2 = 1.4296e-07 + ik_interpolate = 13 is = 2 omega2 = 1.4296e-07 + ik_interpolate = 13 is = 3 omega2 = 2.6661e-07 + ik_interpolate = 13 is = 4 omega2 = 7.5892e-07 + ik_interpolate = 13 is = 5 omega2 = 7.5892e-07 + ik_interpolate = 13 is = 6 omega2 = 1.2567e-06 + + ik_interpolate = 14 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 14 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 14 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 14 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 14 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 14 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 15 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 15 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 15 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 15 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 15 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 15 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 16 is = 1 omega2 = 4.3326e-08 + ik_interpolate = 16 is = 2 omega2 = 4.3326e-08 + ik_interpolate = 16 is = 3 omega2 = 4.5870e-07 + ik_interpolate = 16 is = 4 omega2 = 5.2383e-07 + ik_interpolate = 16 is = 5 omega2 = 5.2383e-07 + ik_interpolate = 16 is = 6 omega2 = 8.6099e-07 + + ik_interpolate = 17 is = 1 omega2 = 1.4296e-07 + ik_interpolate = 17 is = 2 omega2 = 1.4296e-07 + ik_interpolate = 17 is = 3 omega2 = 2.6661e-07 + ik_interpolate = 17 is = 4 omega2 = 7.5892e-07 + ik_interpolate = 17 is = 5 omega2 = 7.5892e-07 + ik_interpolate = 17 is = 6 omega2 = 1.2567e-06 + + ik_interpolate = 18 is = 1 omega2 = 4.3326e-08 + ik_interpolate = 18 is = 2 omega2 = 4.3326e-08 + ik_interpolate = 18 is = 3 omega2 = 4.5870e-07 + ik_interpolate = 18 is = 4 omega2 = 5.2383e-07 + ik_interpolate = 18 is = 5 omega2 = 5.2383e-07 + ik_interpolate = 18 is = 6 omega2 = 8.6099e-07 + + ik_interpolate = 19 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 19 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 19 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 19 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 19 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 19 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 20 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 20 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 20 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 20 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 20 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 20 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 21 is = 1 omega2 = 4.3326e-08 + ik_interpolate = 21 is = 2 omega2 = 4.3326e-08 + ik_interpolate = 21 is = 3 omega2 = 4.5870e-07 + ik_interpolate = 21 is = 4 omega2 = 5.2383e-07 + ik_interpolate = 21 is = 5 omega2 = 5.2383e-07 + ik_interpolate = 21 is = 6 omega2 = 8.6099e-07 + + ik_interpolate = 22 is = 1 omega2 = 1.4296e-07 + ik_interpolate = 22 is = 2 omega2 = 1.4296e-07 + ik_interpolate = 22 is = 3 omega2 = 2.6661e-07 + ik_interpolate = 22 is = 4 omega2 = 7.5892e-07 + ik_interpolate = 22 is = 5 omega2 = 7.5892e-07 + ik_interpolate = 22 is = 6 omega2 = 1.2567e-06 + + ik_interpolate = 23 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 23 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 23 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 23 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 23 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 23 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 24 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 24 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 24 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 24 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 24 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 24 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 25 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 25 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 25 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 25 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 25 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 25 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 26 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 26 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 26 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 26 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 26 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 26 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 27 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 27 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 27 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 27 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 27 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 27 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 28 is = 1 omega2 = 9.8451e-08 + ik_interpolate = 28 is = 2 omega2 = 9.8451e-08 + ik_interpolate = 28 is = 3 omega2 = 3.9914e-07 + ik_interpolate = 28 is = 4 omega2 = 6.4553e-07 + ik_interpolate = 28 is = 5 omega2 = 6.4553e-07 + ik_interpolate = 28 is = 6 omega2 = 8.3425e-07 + + ik_interpolate = 29 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 29 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 29 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 29 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 29 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 29 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 30 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 30 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 30 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 30 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 30 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 30 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 31 is = 1 omega2 = 9.8451e-08 + ik_interpolate = 31 is = 2 omega2 = 9.8451e-08 + ik_interpolate = 31 is = 3 omega2 = 3.9914e-07 + ik_interpolate = 31 is = 4 omega2 = 6.4553e-07 + ik_interpolate = 31 is = 5 omega2 = 6.4553e-07 + ik_interpolate = 31 is = 6 omega2 = 8.3425e-07 + + ik_interpolate = 32 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 32 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 32 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 32 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 32 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 32 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 33 is = 1 omega2 = 3.1177e-07 + ik_interpolate = 33 is = 2 omega2 = 3.1177e-07 + ik_interpolate = 33 is = 3 omega2 = 6.9607e-07 + ik_interpolate = 33 is = 4 omega2 = 8.1130e-07 + ik_interpolate = 33 is = 5 omega2 = 8.1130e-07 + ik_interpolate = 33 is = 6 omega2 = 9.6910e-07 + + ik_interpolate = 34 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 34 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 34 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 34 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 34 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 34 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 35 is = 1 omega2 = 5.8949e-08 + ik_interpolate = 35 is = 2 omega2 = 5.8949e-08 + ik_interpolate = 35 is = 3 omega2 = 1.0620e-07 + ik_interpolate = 35 is = 4 omega2 = 5.8061e-07 + ik_interpolate = 35 is = 5 omega2 = 5.8061e-07 + ik_interpolate = 35 is = 6 omega2 = 6.7148e-07 + + ik_interpolate = 36 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 36 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 36 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 36 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 36 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 36 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 37 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 37 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 37 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 37 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 37 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 37 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 38 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 38 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 38 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 38 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 38 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 38 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 39 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 39 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 39 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 39 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 39 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 39 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 40 is = 1 omega2 = 9.8451e-08 + ik_interpolate = 40 is = 2 omega2 = 9.8451e-08 + ik_interpolate = 40 is = 3 omega2 = 3.9914e-07 + ik_interpolate = 40 is = 4 omega2 = 6.4553e-07 + ik_interpolate = 40 is = 5 omega2 = 6.4553e-07 + ik_interpolate = 40 is = 6 omega2 = 8.3425e-07 + + ik_interpolate = 41 is = 1 omega2 = 5.8949e-08 + ik_interpolate = 41 is = 2 omega2 = 5.8949e-08 + ik_interpolate = 41 is = 3 omega2 = 1.0620e-07 + ik_interpolate = 41 is = 4 omega2 = 5.8061e-07 + ik_interpolate = 41 is = 5 omega2 = 5.8061e-07 + ik_interpolate = 41 is = 6 omega2 = 6.7148e-07 + + ik_interpolate = 42 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 42 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 42 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 42 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 42 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 42 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 43 is = 1 omega2 = 3.1177e-07 + ik_interpolate = 43 is = 2 omega2 = 3.1177e-07 + ik_interpolate = 43 is = 3 omega2 = 6.9607e-07 + ik_interpolate = 43 is = 4 omega2 = 8.1130e-07 + ik_interpolate = 43 is = 5 omega2 = 8.1130e-07 + ik_interpolate = 43 is = 6 omega2 = 9.6910e-07 + + ik_interpolate = 44 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 44 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 44 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 44 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 44 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 44 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 45 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 45 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 45 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 45 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 45 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 45 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 46 is = 1 omega2 = 9.8451e-08 + ik_interpolate = 46 is = 2 omega2 = 9.8451e-08 + ik_interpolate = 46 is = 3 omega2 = 3.9914e-07 + ik_interpolate = 46 is = 4 omega2 = 6.4553e-07 + ik_interpolate = 46 is = 5 omega2 = 6.4553e-07 + ik_interpolate = 46 is = 6 omega2 = 8.3425e-07 + + ik_interpolate = 47 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 47 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 47 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 47 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 47 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 47 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 48 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 48 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 48 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 48 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 48 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 48 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 49 is = 1 omega2 = 1.4296e-07 + ik_interpolate = 49 is = 2 omega2 = 1.4296e-07 + ik_interpolate = 49 is = 3 omega2 = 2.6661e-07 + ik_interpolate = 49 is = 4 omega2 = 7.5892e-07 + ik_interpolate = 49 is = 5 omega2 = 7.5892e-07 + ik_interpolate = 49 is = 6 omega2 = 1.2567e-06 + + ik_interpolate = 50 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 50 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 50 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 50 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 50 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 50 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 51 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 51 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 51 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 51 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 51 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 51 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 52 is = 1 omega2 = 4.3326e-08 + ik_interpolate = 52 is = 2 omega2 = 4.3326e-08 + ik_interpolate = 52 is = 3 omega2 = 4.5870e-07 + ik_interpolate = 52 is = 4 omega2 = 5.2383e-07 + ik_interpolate = 52 is = 5 omega2 = 5.2383e-07 + ik_interpolate = 52 is = 6 omega2 = 8.6099e-07 + + ik_interpolate = 53 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 53 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 53 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 53 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 53 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 53 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 54 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 54 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 54 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 54 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 54 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 54 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 55 is = 1 omega2 = 9.8451e-08 + ik_interpolate = 55 is = 2 omega2 = 9.8451e-08 + ik_interpolate = 55 is = 3 omega2 = 3.9914e-07 + ik_interpolate = 55 is = 4 omega2 = 6.4553e-07 + ik_interpolate = 55 is = 5 omega2 = 6.4553e-07 + ik_interpolate = 55 is = 6 omega2 = 8.3425e-07 + + ik_interpolate = 56 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 56 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 56 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 56 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 56 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 56 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 57 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 57 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 57 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 57 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 57 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 57 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 58 is = 1 omega2 = 9.8451e-08 + ik_interpolate = 58 is = 2 omega2 = 9.8451e-08 + ik_interpolate = 58 is = 3 omega2 = 3.9914e-07 + ik_interpolate = 58 is = 4 omega2 = 6.4553e-07 + ik_interpolate = 58 is = 5 omega2 = 6.4553e-07 + ik_interpolate = 58 is = 6 omega2 = 8.3425e-07 + + ik_interpolate = 59 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 59 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 59 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 59 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 59 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 59 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 60 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 60 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 60 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 60 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 60 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 60 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 61 is = 1 omega2 = 4.3326e-08 + ik_interpolate = 61 is = 2 omega2 = 4.3326e-08 + ik_interpolate = 61 is = 3 omega2 = 4.5870e-07 + ik_interpolate = 61 is = 4 omega2 = 5.2383e-07 + ik_interpolate = 61 is = 5 omega2 = 5.2383e-07 + ik_interpolate = 61 is = 6 omega2 = 8.6099e-07 + + ik_interpolate = 62 is = 1 omega2 = 1.6429e-07 + ik_interpolate = 62 is = 2 omega2 = 1.8432e-07 + ik_interpolate = 62 is = 3 omega2 = 2.8703e-07 + ik_interpolate = 62 is = 4 omega2 = 7.2253e-07 + ik_interpolate = 62 is = 5 omega2 = 7.9789e-07 + ik_interpolate = 62 is = 6 omega2 = 9.3916e-07 + + ik_interpolate = 63 is = 1 omega2 = 8.2176e-08 + ik_interpolate = 63 is = 2 omega2 = 2.8865e-07 + ik_interpolate = 63 is = 3 omega2 = 5.6454e-07 + ik_interpolate = 63 is = 4 omega2 = 6.1323e-07 + ik_interpolate = 63 is = 5 omega2 = 7.7289e-07 + ik_interpolate = 63 is = 6 omega2 = 9.1763e-07 + + ik_interpolate = 64 is = 1 omega2 = 1.4296e-07 + ik_interpolate = 64 is = 2 omega2 = 1.4296e-07 + ik_interpolate = 64 is = 3 omega2 = 2.6661e-07 + ik_interpolate = 64 is = 4 omega2 = 7.5892e-07 + ik_interpolate = 64 is = 5 omega2 = 7.5892e-07 + ik_interpolate = 64 is = 6 omega2 = 1.2567e-06 + + Temperature = 5.0000e+02 K + SCPH ITER 1 : DIFF = N/A + SCPH ITER 2 : DIFF = 1.1043e-07 + SCPH ITER 3 : DIFF = 9.7757e-08 + SCPH ITER 4 : DIFF = 8.6545e-08 + SCPH ITER 5 : DIFF = 7.6621e-08 + SCPH ITER 6 : DIFF = 6.7838e-08 + SCPH ITER 7 : DIFF = 6.0063e-08 + SCPH ITER 8 : DIFF = 5.3180e-08 + SCPH ITER 9 : DIFF = 4.7087e-08 + SCPH ITER 10 : DIFF = 4.1693e-08 + SCPH ITER 11 : DIFF = 3.6918e-08 + SCPH ITER 12 : DIFF = 3.2690e-08 + SCPH ITER 13 : DIFF = 2.8946e-08 + SCPH ITER 14 : DIFF = 2.5632e-08 + SCPH ITER 15 : DIFF = 2.2697e-08 + SCPH ITER 16 : DIFF = 2.0099e-08 + SCPH ITER 17 : DIFF = 1.7798e-08 + SCPH ITER 18 : DIFF = 1.5760e-08 + SCPH ITER 19 : DIFF = 1.3956e-08 + SCPH ITER 20 : DIFF = 1.2359e-08 + SCPH ITER 21 : DIFF = 1.0944e-08 + SCPH ITER 22 : DIFF = 9.6915e-09 + DIFF < SCPH_TOL : break SCPH loop + Temp = 5.0000e+02 : convergence achieved in 22 iterations. +New eigenvalues + ik_interpolate = 1 is = 1 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 2 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 3 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 4 omega2 = 2.9369e-07 + ik_interpolate = 1 is = 5 omega2 = 2.9369e-07 + ik_interpolate = 1 is = 6 omega2 = 2.9369e-07 + + ik_interpolate = 2 is = 1 omega2 = 1.4042e-07 + ik_interpolate = 2 is = 2 omega2 = 1.4042e-07 + ik_interpolate = 2 is = 3 omega2 = 2.6578e-07 + ik_interpolate = 2 is = 4 omega2 = 7.4409e-07 + ik_interpolate = 2 is = 5 omega2 = 7.4409e-07 + ik_interpolate = 2 is = 6 omega2 = 1.2417e-06 + + ik_interpolate = 3 is = 1 omega2 = 3.0597e-07 + ik_interpolate = 3 is = 2 omega2 = 3.0597e-07 + ik_interpolate = 3 is = 3 omega2 = 6.9433e-07 + ik_interpolate = 3 is = 4 omega2 = 8.0676e-07 + ik_interpolate = 3 is = 5 omega2 = 8.0676e-07 + ik_interpolate = 3 is = 6 omega2 = 9.6328e-07 + + ik_interpolate = 4 is = 1 omega2 = 1.4042e-07 + ik_interpolate = 4 is = 2 omega2 = 1.4042e-07 + ik_interpolate = 4 is = 3 omega2 = 2.6578e-07 + ik_interpolate = 4 is = 4 omega2 = 7.4409e-07 + ik_interpolate = 4 is = 5 omega2 = 7.4409e-07 + ik_interpolate = 4 is = 6 omega2 = 1.2417e-06 + + ik_interpolate = 5 is = 1 omega2 = 1.4042e-07 + ik_interpolate = 5 is = 2 omega2 = 1.4042e-07 + ik_interpolate = 5 is = 3 omega2 = 2.6578e-07 + ik_interpolate = 5 is = 4 omega2 = 7.4409e-07 + ik_interpolate = 5 is = 5 omega2 = 7.4409e-07 + ik_interpolate = 5 is = 6 omega2 = 1.2417e-06 + + ik_interpolate = 6 is = 1 omega2 = 4.3087e-08 + ik_interpolate = 6 is = 2 omega2 = 4.3087e-08 + ik_interpolate = 6 is = 3 omega2 = 4.5202e-07 + ik_interpolate = 6 is = 4 omega2 = 5.0195e-07 + ik_interpolate = 6 is = 5 omega2 = 5.0195e-07 + ik_interpolate = 6 is = 6 omega2 = 8.5639e-07 + + ik_interpolate = 7 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 7 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 7 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 7 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 7 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 7 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 8 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 8 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 8 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 8 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 8 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 8 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 9 is = 1 omega2 = 3.0597e-07 + ik_interpolate = 9 is = 2 omega2 = 3.0597e-07 + ik_interpolate = 9 is = 3 omega2 = 6.9433e-07 + ik_interpolate = 9 is = 4 omega2 = 8.0676e-07 + ik_interpolate = 9 is = 5 omega2 = 8.0676e-07 + ik_interpolate = 9 is = 6 omega2 = 9.6328e-07 + + ik_interpolate = 10 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 10 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 10 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 10 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 10 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 10 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 11 is = 1 omega2 = 5.7614e-08 + ik_interpolate = 11 is = 2 omega2 = 5.7614e-08 + ik_interpolate = 11 is = 3 omega2 = 1.0369e-07 + ik_interpolate = 11 is = 4 omega2 = 5.5995e-07 + ik_interpolate = 11 is = 5 omega2 = 5.5995e-07 + ik_interpolate = 11 is = 6 omega2 = 6.5133e-07 + + ik_interpolate = 12 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 12 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 12 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 12 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 12 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 12 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 13 is = 1 omega2 = 1.4042e-07 + ik_interpolate = 13 is = 2 omega2 = 1.4042e-07 + ik_interpolate = 13 is = 3 omega2 = 2.6578e-07 + ik_interpolate = 13 is = 4 omega2 = 7.4409e-07 + ik_interpolate = 13 is = 5 omega2 = 7.4409e-07 + ik_interpolate = 13 is = 6 omega2 = 1.2417e-06 + + ik_interpolate = 14 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 14 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 14 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 14 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 14 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 14 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 15 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 15 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 15 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 15 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 15 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 15 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 16 is = 1 omega2 = 4.3087e-08 + ik_interpolate = 16 is = 2 omega2 = 4.3087e-08 + ik_interpolate = 16 is = 3 omega2 = 4.5202e-07 + ik_interpolate = 16 is = 4 omega2 = 5.0195e-07 + ik_interpolate = 16 is = 5 omega2 = 5.0195e-07 + ik_interpolate = 16 is = 6 omega2 = 8.5639e-07 + + ik_interpolate = 17 is = 1 omega2 = 1.4042e-07 + ik_interpolate = 17 is = 2 omega2 = 1.4042e-07 + ik_interpolate = 17 is = 3 omega2 = 2.6578e-07 + ik_interpolate = 17 is = 4 omega2 = 7.4409e-07 + ik_interpolate = 17 is = 5 omega2 = 7.4409e-07 + ik_interpolate = 17 is = 6 omega2 = 1.2417e-06 + + ik_interpolate = 18 is = 1 omega2 = 4.3087e-08 + ik_interpolate = 18 is = 2 omega2 = 4.3087e-08 + ik_interpolate = 18 is = 3 omega2 = 4.5202e-07 + ik_interpolate = 18 is = 4 omega2 = 5.0195e-07 + ik_interpolate = 18 is = 5 omega2 = 5.0195e-07 + ik_interpolate = 18 is = 6 omega2 = 8.5639e-07 + + ik_interpolate = 19 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 19 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 19 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 19 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 19 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 19 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 20 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 20 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 20 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 20 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 20 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 20 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 21 is = 1 omega2 = 4.3087e-08 + ik_interpolate = 21 is = 2 omega2 = 4.3087e-08 + ik_interpolate = 21 is = 3 omega2 = 4.5202e-07 + ik_interpolate = 21 is = 4 omega2 = 5.0195e-07 + ik_interpolate = 21 is = 5 omega2 = 5.0195e-07 + ik_interpolate = 21 is = 6 omega2 = 8.5639e-07 + + ik_interpolate = 22 is = 1 omega2 = 1.4042e-07 + ik_interpolate = 22 is = 2 omega2 = 1.4042e-07 + ik_interpolate = 22 is = 3 omega2 = 2.6578e-07 + ik_interpolate = 22 is = 4 omega2 = 7.4409e-07 + ik_interpolate = 22 is = 5 omega2 = 7.4409e-07 + ik_interpolate = 22 is = 6 omega2 = 1.2417e-06 + + ik_interpolate = 23 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 23 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 23 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 23 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 23 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 23 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 24 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 24 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 24 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 24 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 24 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 24 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 25 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 25 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 25 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 25 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 25 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 25 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 26 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 26 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 26 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 26 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 26 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 26 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 27 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 27 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 27 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 27 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 27 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 27 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 28 is = 1 omega2 = 9.7387e-08 + ik_interpolate = 28 is = 2 omega2 = 9.7387e-08 + ik_interpolate = 28 is = 3 omega2 = 3.9340e-07 + ik_interpolate = 28 is = 4 omega2 = 6.2554e-07 + ik_interpolate = 28 is = 5 omega2 = 6.2554e-07 + ik_interpolate = 28 is = 6 omega2 = 8.2655e-07 + + ik_interpolate = 29 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 29 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 29 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 29 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 29 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 29 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 30 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 30 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 30 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 30 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 30 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 30 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 31 is = 1 omega2 = 9.7387e-08 + ik_interpolate = 31 is = 2 omega2 = 9.7387e-08 + ik_interpolate = 31 is = 3 omega2 = 3.9340e-07 + ik_interpolate = 31 is = 4 omega2 = 6.2554e-07 + ik_interpolate = 31 is = 5 omega2 = 6.2554e-07 + ik_interpolate = 31 is = 6 omega2 = 8.2655e-07 + + ik_interpolate = 32 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 32 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 32 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 32 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 32 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 32 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 33 is = 1 omega2 = 3.0597e-07 + ik_interpolate = 33 is = 2 omega2 = 3.0597e-07 + ik_interpolate = 33 is = 3 omega2 = 6.9433e-07 + ik_interpolate = 33 is = 4 omega2 = 8.0676e-07 + ik_interpolate = 33 is = 5 omega2 = 8.0676e-07 + ik_interpolate = 33 is = 6 omega2 = 9.6328e-07 + + ik_interpolate = 34 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 34 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 34 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 34 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 34 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 34 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 35 is = 1 omega2 = 5.7614e-08 + ik_interpolate = 35 is = 2 omega2 = 5.7614e-08 + ik_interpolate = 35 is = 3 omega2 = 1.0369e-07 + ik_interpolate = 35 is = 4 omega2 = 5.5995e-07 + ik_interpolate = 35 is = 5 omega2 = 5.5995e-07 + ik_interpolate = 35 is = 6 omega2 = 6.5133e-07 + + ik_interpolate = 36 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 36 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 36 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 36 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 36 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 36 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 37 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 37 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 37 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 37 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 37 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 37 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 38 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 38 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 38 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 38 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 38 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 38 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 39 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 39 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 39 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 39 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 39 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 39 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 40 is = 1 omega2 = 9.7387e-08 + ik_interpolate = 40 is = 2 omega2 = 9.7387e-08 + ik_interpolate = 40 is = 3 omega2 = 3.9340e-07 + ik_interpolate = 40 is = 4 omega2 = 6.2554e-07 + ik_interpolate = 40 is = 5 omega2 = 6.2554e-07 + ik_interpolate = 40 is = 6 omega2 = 8.2655e-07 + + ik_interpolate = 41 is = 1 omega2 = 5.7614e-08 + ik_interpolate = 41 is = 2 omega2 = 5.7614e-08 + ik_interpolate = 41 is = 3 omega2 = 1.0369e-07 + ik_interpolate = 41 is = 4 omega2 = 5.5995e-07 + ik_interpolate = 41 is = 5 omega2 = 5.5995e-07 + ik_interpolate = 41 is = 6 omega2 = 6.5133e-07 + + ik_interpolate = 42 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 42 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 42 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 42 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 42 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 42 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 43 is = 1 omega2 = 3.0597e-07 + ik_interpolate = 43 is = 2 omega2 = 3.0597e-07 + ik_interpolate = 43 is = 3 omega2 = 6.9433e-07 + ik_interpolate = 43 is = 4 omega2 = 8.0676e-07 + ik_interpolate = 43 is = 5 omega2 = 8.0676e-07 + ik_interpolate = 43 is = 6 omega2 = 9.6328e-07 + + ik_interpolate = 44 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 44 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 44 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 44 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 44 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 44 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 45 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 45 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 45 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 45 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 45 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 45 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 46 is = 1 omega2 = 9.7387e-08 + ik_interpolate = 46 is = 2 omega2 = 9.7387e-08 + ik_interpolate = 46 is = 3 omega2 = 3.9340e-07 + ik_interpolate = 46 is = 4 omega2 = 6.2554e-07 + ik_interpolate = 46 is = 5 omega2 = 6.2554e-07 + ik_interpolate = 46 is = 6 omega2 = 8.2655e-07 + + ik_interpolate = 47 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 47 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 47 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 47 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 47 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 47 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 48 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 48 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 48 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 48 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 48 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 48 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 49 is = 1 omega2 = 1.4042e-07 + ik_interpolate = 49 is = 2 omega2 = 1.4042e-07 + ik_interpolate = 49 is = 3 omega2 = 2.6578e-07 + ik_interpolate = 49 is = 4 omega2 = 7.4409e-07 + ik_interpolate = 49 is = 5 omega2 = 7.4409e-07 + ik_interpolate = 49 is = 6 omega2 = 1.2417e-06 + + ik_interpolate = 50 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 50 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 50 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 50 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 50 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 50 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 51 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 51 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 51 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 51 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 51 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 51 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 52 is = 1 omega2 = 4.3087e-08 + ik_interpolate = 52 is = 2 omega2 = 4.3087e-08 + ik_interpolate = 52 is = 3 omega2 = 4.5202e-07 + ik_interpolate = 52 is = 4 omega2 = 5.0195e-07 + ik_interpolate = 52 is = 5 omega2 = 5.0195e-07 + ik_interpolate = 52 is = 6 omega2 = 8.5639e-07 + + ik_interpolate = 53 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 53 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 53 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 53 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 53 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 53 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 54 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 54 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 54 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 54 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 54 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 54 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 55 is = 1 omega2 = 9.7387e-08 + ik_interpolate = 55 is = 2 omega2 = 9.7387e-08 + ik_interpolate = 55 is = 3 omega2 = 3.9340e-07 + ik_interpolate = 55 is = 4 omega2 = 6.2554e-07 + ik_interpolate = 55 is = 5 omega2 = 6.2554e-07 + ik_interpolate = 55 is = 6 omega2 = 8.2655e-07 + + ik_interpolate = 56 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 56 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 56 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 56 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 56 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 56 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 57 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 57 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 57 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 57 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 57 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 57 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 58 is = 1 omega2 = 9.7387e-08 + ik_interpolate = 58 is = 2 omega2 = 9.7387e-08 + ik_interpolate = 58 is = 3 omega2 = 3.9340e-07 + ik_interpolate = 58 is = 4 omega2 = 6.2554e-07 + ik_interpolate = 58 is = 5 omega2 = 6.2554e-07 + ik_interpolate = 58 is = 6 omega2 = 8.2655e-07 + + ik_interpolate = 59 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 59 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 59 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 59 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 59 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 59 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 60 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 60 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 60 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 60 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 60 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 60 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 61 is = 1 omega2 = 4.3087e-08 + ik_interpolate = 61 is = 2 omega2 = 4.3087e-08 + ik_interpolate = 61 is = 3 omega2 = 4.5202e-07 + ik_interpolate = 61 is = 4 omega2 = 5.0195e-07 + ik_interpolate = 61 is = 5 omega2 = 5.0195e-07 + ik_interpolate = 61 is = 6 omega2 = 8.5639e-07 + + ik_interpolate = 62 is = 1 omega2 = 1.6182e-07 + ik_interpolate = 62 is = 2 omega2 = 1.8116e-07 + ik_interpolate = 62 is = 3 omega2 = 2.8808e-07 + ik_interpolate = 62 is = 4 omega2 = 7.0827e-07 + ik_interpolate = 62 is = 5 omega2 = 7.8328e-07 + ik_interpolate = 62 is = 6 omega2 = 9.2454e-07 + + ik_interpolate = 63 is = 1 omega2 = 8.2204e-08 + ik_interpolate = 63 is = 2 omega2 = 2.8215e-07 + ik_interpolate = 63 is = 3 omega2 = 5.6046e-07 + ik_interpolate = 63 is = 4 omega2 = 5.9309e-07 + ik_interpolate = 63 is = 5 omega2 = 7.6745e-07 + ik_interpolate = 63 is = 6 omega2 = 9.1189e-07 + + ik_interpolate = 64 is = 1 omega2 = 1.4042e-07 + ik_interpolate = 64 is = 2 omega2 = 1.4042e-07 + ik_interpolate = 64 is = 3 omega2 = 2.6578e-07 + ik_interpolate = 64 is = 4 omega2 = 7.4409e-07 + ik_interpolate = 64 is = 5 omega2 = 7.4409e-07 + ik_interpolate = 64 is = 6 omega2 = 1.2417e-06 + + Temperature = 4.0000e+02 K + SCPH ITER 1 : DIFF = N/A + SCPH ITER 2 : DIFF = 9.8459e-08 + SCPH ITER 3 : DIFF = 8.7365e-08 + SCPH ITER 4 : DIFF = 7.7523e-08 + SCPH ITER 5 : DIFF = 6.8793e-08 + SCPH ITER 6 : DIFF = 6.1047e-08 + SCPH ITER 7 : DIFF = 5.4175e-08 + SCPH ITER 8 : DIFF = 4.8077e-08 + SCPH ITER 9 : DIFF = 4.2667e-08 + SCPH ITER 10 : DIFF = 3.7866e-08 + SCPH ITER 11 : DIFF = 3.3606e-08 + SCPH ITER 12 : DIFF = 2.9825e-08 + SCPH ITER 13 : DIFF = 2.6470e-08 + SCPH ITER 14 : DIFF = 2.3493e-08 + SCPH ITER 15 : DIFF = 2.0851e-08 + SCPH ITER 16 : DIFF = 1.8506e-08 + SCPH ITER 17 : DIFF = 1.6425e-08 + SCPH ITER 18 : DIFF = 1.4578e-08 + SCPH ITER 19 : DIFF = 1.2939e-08 + SCPH ITER 20 : DIFF = 1.1484e-08 + SCPH ITER 21 : DIFF = 1.0193e-08 + SCPH ITER 22 : DIFF = 9.0466e-09 + DIFF < SCPH_TOL : break SCPH loop + Temp = 4.0000e+02 : convergence achieved in 22 iterations. +New eigenvalues + ik_interpolate = 1 is = 1 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 2 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 3 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 4 omega2 = 2.6719e-07 + ik_interpolate = 1 is = 5 omega2 = 2.6719e-07 + ik_interpolate = 1 is = 6 omega2 = 2.6719e-07 + + ik_interpolate = 2 is = 1 omega2 = 1.3778e-07 + ik_interpolate = 2 is = 2 omega2 = 1.3778e-07 + ik_interpolate = 2 is = 3 omega2 = 2.6490e-07 + ik_interpolate = 2 is = 4 omega2 = 7.2868e-07 + ik_interpolate = 2 is = 5 omega2 = 7.2868e-07 + ik_interpolate = 2 is = 6 omega2 = 1.2260e-06 + + ik_interpolate = 3 is = 1 omega2 = 2.9992e-07 + ik_interpolate = 3 is = 2 omega2 = 2.9992e-07 + ik_interpolate = 3 is = 3 omega2 = 6.9245e-07 + ik_interpolate = 3 is = 4 omega2 = 8.0197e-07 + ik_interpolate = 3 is = 5 omega2 = 8.0197e-07 + ik_interpolate = 3 is = 6 omega2 = 9.5716e-07 + + ik_interpolate = 4 is = 1 omega2 = 1.3778e-07 + ik_interpolate = 4 is = 2 omega2 = 1.3778e-07 + ik_interpolate = 4 is = 3 omega2 = 2.6490e-07 + ik_interpolate = 4 is = 4 omega2 = 7.2868e-07 + ik_interpolate = 4 is = 5 omega2 = 7.2868e-07 + ik_interpolate = 4 is = 6 omega2 = 1.2260e-06 + + ik_interpolate = 5 is = 1 omega2 = 1.3778e-07 + ik_interpolate = 5 is = 2 omega2 = 1.3778e-07 + ik_interpolate = 5 is = 3 omega2 = 2.6490e-07 + ik_interpolate = 5 is = 4 omega2 = 7.2868e-07 + ik_interpolate = 5 is = 5 omega2 = 7.2868e-07 + ik_interpolate = 5 is = 6 omega2 = 1.2260e-06 + + ik_interpolate = 6 is = 1 omega2 = 4.2839e-08 + ik_interpolate = 6 is = 2 omega2 = 4.2839e-08 + ik_interpolate = 6 is = 3 omega2 = 4.4508e-07 + ik_interpolate = 6 is = 4 omega2 = 4.7926e-07 + ik_interpolate = 6 is = 5 omega2 = 4.7926e-07 + ik_interpolate = 6 is = 6 omega2 = 8.5154e-07 + + ik_interpolate = 7 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 7 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 7 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 7 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 7 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 7 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 8 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 8 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 8 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 8 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 8 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 8 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 9 is = 1 omega2 = 2.9992e-07 + ik_interpolate = 9 is = 2 omega2 = 2.9992e-07 + ik_interpolate = 9 is = 3 omega2 = 6.9245e-07 + ik_interpolate = 9 is = 4 omega2 = 8.0197e-07 + ik_interpolate = 9 is = 5 omega2 = 8.0197e-07 + ik_interpolate = 9 is = 6 omega2 = 9.5716e-07 + + ik_interpolate = 10 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 10 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 10 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 10 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 10 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 10 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 11 is = 1 omega2 = 5.6238e-08 + ik_interpolate = 11 is = 2 omega2 = 5.6238e-08 + ik_interpolate = 11 is = 3 omega2 = 1.0113e-07 + ik_interpolate = 11 is = 4 omega2 = 5.3851e-07 + ik_interpolate = 11 is = 5 omega2 = 5.3851e-07 + ik_interpolate = 11 is = 6 omega2 = 6.3044e-07 + + ik_interpolate = 12 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 12 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 12 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 12 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 12 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 12 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 13 is = 1 omega2 = 1.3778e-07 + ik_interpolate = 13 is = 2 omega2 = 1.3778e-07 + ik_interpolate = 13 is = 3 omega2 = 2.6490e-07 + ik_interpolate = 13 is = 4 omega2 = 7.2868e-07 + ik_interpolate = 13 is = 5 omega2 = 7.2868e-07 + ik_interpolate = 13 is = 6 omega2 = 1.2260e-06 + + ik_interpolate = 14 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 14 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 14 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 14 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 14 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 14 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 15 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 15 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 15 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 15 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 15 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 15 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 16 is = 1 omega2 = 4.2839e-08 + ik_interpolate = 16 is = 2 omega2 = 4.2839e-08 + ik_interpolate = 16 is = 3 omega2 = 4.4508e-07 + ik_interpolate = 16 is = 4 omega2 = 4.7926e-07 + ik_interpolate = 16 is = 5 omega2 = 4.7926e-07 + ik_interpolate = 16 is = 6 omega2 = 8.5154e-07 + + ik_interpolate = 17 is = 1 omega2 = 1.3778e-07 + ik_interpolate = 17 is = 2 omega2 = 1.3778e-07 + ik_interpolate = 17 is = 3 omega2 = 2.6490e-07 + ik_interpolate = 17 is = 4 omega2 = 7.2868e-07 + ik_interpolate = 17 is = 5 omega2 = 7.2868e-07 + ik_interpolate = 17 is = 6 omega2 = 1.2260e-06 + + ik_interpolate = 18 is = 1 omega2 = 4.2839e-08 + ik_interpolate = 18 is = 2 omega2 = 4.2839e-08 + ik_interpolate = 18 is = 3 omega2 = 4.4508e-07 + ik_interpolate = 18 is = 4 omega2 = 4.7926e-07 + ik_interpolate = 18 is = 5 omega2 = 4.7926e-07 + ik_interpolate = 18 is = 6 omega2 = 8.5154e-07 + + ik_interpolate = 19 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 19 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 19 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 19 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 19 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 19 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 20 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 20 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 20 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 20 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 20 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 20 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 21 is = 1 omega2 = 4.2839e-08 + ik_interpolate = 21 is = 2 omega2 = 4.2839e-08 + ik_interpolate = 21 is = 3 omega2 = 4.4508e-07 + ik_interpolate = 21 is = 4 omega2 = 4.7926e-07 + ik_interpolate = 21 is = 5 omega2 = 4.7926e-07 + ik_interpolate = 21 is = 6 omega2 = 8.5154e-07 + + ik_interpolate = 22 is = 1 omega2 = 1.3778e-07 + ik_interpolate = 22 is = 2 omega2 = 1.3778e-07 + ik_interpolate = 22 is = 3 omega2 = 2.6490e-07 + ik_interpolate = 22 is = 4 omega2 = 7.2868e-07 + ik_interpolate = 22 is = 5 omega2 = 7.2868e-07 + ik_interpolate = 22 is = 6 omega2 = 1.2260e-06 + + ik_interpolate = 23 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 23 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 23 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 23 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 23 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 23 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 24 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 24 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 24 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 24 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 24 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 24 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 25 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 25 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 25 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 25 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 25 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 25 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 26 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 26 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 26 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 26 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 26 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 26 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 27 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 27 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 27 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 27 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 27 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 27 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 28 is = 1 omega2 = 9.6295e-08 + ik_interpolate = 28 is = 2 omega2 = 9.6295e-08 + ik_interpolate = 28 is = 3 omega2 = 3.8743e-07 + ik_interpolate = 28 is = 4 omega2 = 6.0479e-07 + ik_interpolate = 28 is = 5 omega2 = 6.0479e-07 + ik_interpolate = 28 is = 6 omega2 = 8.1852e-07 + + ik_interpolate = 29 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 29 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 29 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 29 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 29 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 29 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 30 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 30 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 30 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 30 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 30 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 30 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 31 is = 1 omega2 = 9.6295e-08 + ik_interpolate = 31 is = 2 omega2 = 9.6295e-08 + ik_interpolate = 31 is = 3 omega2 = 3.8743e-07 + ik_interpolate = 31 is = 4 omega2 = 6.0479e-07 + ik_interpolate = 31 is = 5 omega2 = 6.0479e-07 + ik_interpolate = 31 is = 6 omega2 = 8.1852e-07 + + ik_interpolate = 32 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 32 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 32 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 32 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 32 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 32 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 33 is = 1 omega2 = 2.9992e-07 + ik_interpolate = 33 is = 2 omega2 = 2.9992e-07 + ik_interpolate = 33 is = 3 omega2 = 6.9245e-07 + ik_interpolate = 33 is = 4 omega2 = 8.0197e-07 + ik_interpolate = 33 is = 5 omega2 = 8.0197e-07 + ik_interpolate = 33 is = 6 omega2 = 9.5716e-07 + + ik_interpolate = 34 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 34 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 34 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 34 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 34 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 34 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 35 is = 1 omega2 = 5.6238e-08 + ik_interpolate = 35 is = 2 omega2 = 5.6238e-08 + ik_interpolate = 35 is = 3 omega2 = 1.0113e-07 + ik_interpolate = 35 is = 4 omega2 = 5.3851e-07 + ik_interpolate = 35 is = 5 omega2 = 5.3851e-07 + ik_interpolate = 35 is = 6 omega2 = 6.3044e-07 + + ik_interpolate = 36 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 36 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 36 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 36 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 36 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 36 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 37 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 37 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 37 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 37 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 37 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 37 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 38 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 38 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 38 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 38 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 38 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 38 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 39 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 39 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 39 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 39 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 39 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 39 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 40 is = 1 omega2 = 9.6295e-08 + ik_interpolate = 40 is = 2 omega2 = 9.6295e-08 + ik_interpolate = 40 is = 3 omega2 = 3.8743e-07 + ik_interpolate = 40 is = 4 omega2 = 6.0479e-07 + ik_interpolate = 40 is = 5 omega2 = 6.0479e-07 + ik_interpolate = 40 is = 6 omega2 = 8.1852e-07 + + ik_interpolate = 41 is = 1 omega2 = 5.6238e-08 + ik_interpolate = 41 is = 2 omega2 = 5.6238e-08 + ik_interpolate = 41 is = 3 omega2 = 1.0113e-07 + ik_interpolate = 41 is = 4 omega2 = 5.3851e-07 + ik_interpolate = 41 is = 5 omega2 = 5.3851e-07 + ik_interpolate = 41 is = 6 omega2 = 6.3044e-07 + + ik_interpolate = 42 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 42 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 42 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 42 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 42 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 42 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 43 is = 1 omega2 = 2.9992e-07 + ik_interpolate = 43 is = 2 omega2 = 2.9992e-07 + ik_interpolate = 43 is = 3 omega2 = 6.9245e-07 + ik_interpolate = 43 is = 4 omega2 = 8.0197e-07 + ik_interpolate = 43 is = 5 omega2 = 8.0197e-07 + ik_interpolate = 43 is = 6 omega2 = 9.5716e-07 + + ik_interpolate = 44 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 44 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 44 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 44 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 44 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 44 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 45 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 45 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 45 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 45 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 45 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 45 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 46 is = 1 omega2 = 9.6295e-08 + ik_interpolate = 46 is = 2 omega2 = 9.6295e-08 + ik_interpolate = 46 is = 3 omega2 = 3.8743e-07 + ik_interpolate = 46 is = 4 omega2 = 6.0479e-07 + ik_interpolate = 46 is = 5 omega2 = 6.0479e-07 + ik_interpolate = 46 is = 6 omega2 = 8.1852e-07 + + ik_interpolate = 47 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 47 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 47 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 47 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 47 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 47 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 48 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 48 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 48 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 48 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 48 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 48 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 49 is = 1 omega2 = 1.3778e-07 + ik_interpolate = 49 is = 2 omega2 = 1.3778e-07 + ik_interpolate = 49 is = 3 omega2 = 2.6490e-07 + ik_interpolate = 49 is = 4 omega2 = 7.2868e-07 + ik_interpolate = 49 is = 5 omega2 = 7.2868e-07 + ik_interpolate = 49 is = 6 omega2 = 1.2260e-06 + + ik_interpolate = 50 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 50 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 50 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 50 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 50 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 50 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 51 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 51 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 51 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 51 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 51 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 51 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 52 is = 1 omega2 = 4.2839e-08 + ik_interpolate = 52 is = 2 omega2 = 4.2839e-08 + ik_interpolate = 52 is = 3 omega2 = 4.4508e-07 + ik_interpolate = 52 is = 4 omega2 = 4.7926e-07 + ik_interpolate = 52 is = 5 omega2 = 4.7926e-07 + ik_interpolate = 52 is = 6 omega2 = 8.5154e-07 + + ik_interpolate = 53 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 53 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 53 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 53 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 53 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 53 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 54 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 54 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 54 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 54 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 54 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 54 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 55 is = 1 omega2 = 9.6295e-08 + ik_interpolate = 55 is = 2 omega2 = 9.6295e-08 + ik_interpolate = 55 is = 3 omega2 = 3.8743e-07 + ik_interpolate = 55 is = 4 omega2 = 6.0479e-07 + ik_interpolate = 55 is = 5 omega2 = 6.0479e-07 + ik_interpolate = 55 is = 6 omega2 = 8.1852e-07 + + ik_interpolate = 56 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 56 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 56 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 56 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 56 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 56 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 57 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 57 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 57 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 57 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 57 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 57 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 58 is = 1 omega2 = 9.6295e-08 + ik_interpolate = 58 is = 2 omega2 = 9.6295e-08 + ik_interpolate = 58 is = 3 omega2 = 3.8743e-07 + ik_interpolate = 58 is = 4 omega2 = 6.0479e-07 + ik_interpolate = 58 is = 5 omega2 = 6.0479e-07 + ik_interpolate = 58 is = 6 omega2 = 8.1852e-07 + + ik_interpolate = 59 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 59 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 59 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 59 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 59 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 59 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 60 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 60 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 60 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 60 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 60 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 60 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 61 is = 1 omega2 = 4.2839e-08 + ik_interpolate = 61 is = 2 omega2 = 4.2839e-08 + ik_interpolate = 61 is = 3 omega2 = 4.4508e-07 + ik_interpolate = 61 is = 4 omega2 = 4.7926e-07 + ik_interpolate = 61 is = 5 omega2 = 4.7926e-07 + ik_interpolate = 61 is = 6 omega2 = 8.5154e-07 + + ik_interpolate = 62 is = 1 omega2 = 1.5925e-07 + ik_interpolate = 62 is = 2 omega2 = 1.7787e-07 + ik_interpolate = 62 is = 3 omega2 = 2.8914e-07 + ik_interpolate = 62 is = 4 omega2 = 6.9344e-07 + ik_interpolate = 62 is = 5 omega2 = 7.6808e-07 + ik_interpolate = 62 is = 6 omega2 = 9.0934e-07 + + ik_interpolate = 63 is = 1 omega2 = 8.2233e-08 + ik_interpolate = 63 is = 2 omega2 = 2.7540e-07 + ik_interpolate = 63 is = 3 omega2 = 5.5617e-07 + ik_interpolate = 63 is = 4 omega2 = 5.7218e-07 + ik_interpolate = 63 is = 5 omega2 = 7.6172e-07 + ik_interpolate = 63 is = 6 omega2 = 9.0586e-07 + + ik_interpolate = 64 is = 1 omega2 = 1.3778e-07 + ik_interpolate = 64 is = 2 omega2 = 1.3778e-07 + ik_interpolate = 64 is = 3 omega2 = 2.6490e-07 + ik_interpolate = 64 is = 4 omega2 = 7.2868e-07 + ik_interpolate = 64 is = 5 omega2 = 7.2868e-07 + ik_interpolate = 64 is = 6 omega2 = 1.2260e-06 + + Temperature = 3.0000e+02 K + SCPH ITER 1 : DIFF = N/A + SCPH ITER 2 : DIFF = 8.3382e-08 + SCPH ITER 3 : DIFF = 7.4182e-08 + SCPH ITER 4 : DIFF = 6.5999e-08 + SCPH ITER 5 : DIFF = 5.8720e-08 + SCPH ITER 6 : DIFF = 5.2245e-08 + SCPH ITER 7 : DIFF = 4.6485e-08 + SCPH ITER 8 : DIFF = 4.1360e-08 + SCPH ITER 9 : DIFF = 3.6802e-08 + SCPH ITER 10 : DIFF = 3.2746e-08 + SCPH ITER 11 : DIFF = 2.9137e-08 + SCPH ITER 12 : DIFF = 2.5927e-08 + SCPH ITER 13 : DIFF = 2.3070e-08 + SCPH ITER 14 : DIFF = 2.0529e-08 + SCPH ITER 15 : DIFF = 1.8267e-08 + SCPH ITER 16 : DIFF = 1.6255e-08 + SCPH ITER 17 : DIFF = 1.4465e-08 + SCPH ITER 18 : DIFF = 1.2871e-08 + SCPH ITER 19 : DIFF = 1.1454e-08 + SCPH ITER 20 : DIFF = 1.0192e-08 + SCPH ITER 21 : DIFF = 9.0697e-09 + DIFF < SCPH_TOL : break SCPH loop + Temp = 3.0000e+02 : convergence achieved in 21 iterations. +New eigenvalues + ik_interpolate = 1 is = 1 omega2 = 5.6987e-24 + ik_interpolate = 1 is = 2 omega2 = 3.5547e-23 + ik_interpolate = 1 is = 3 omega2 = 8.4486e-23 + ik_interpolate = 1 is = 4 omega2 = 2.3963e-07 + ik_interpolate = 1 is = 5 omega2 = 2.3963e-07 + ik_interpolate = 1 is = 6 omega2 = 2.3963e-07 + + ik_interpolate = 2 is = 1 omega2 = 1.3500e-07 + ik_interpolate = 2 is = 2 omega2 = 1.3500e-07 + ik_interpolate = 2 is = 3 omega2 = 2.6397e-07 + ik_interpolate = 2 is = 4 omega2 = 7.1258e-07 + ik_interpolate = 2 is = 5 omega2 = 7.1258e-07 + ik_interpolate = 2 is = 6 omega2 = 1.2097e-06 + + ik_interpolate = 3 is = 1 omega2 = 2.9358e-07 + ik_interpolate = 3 is = 2 omega2 = 2.9358e-07 + ik_interpolate = 3 is = 3 omega2 = 6.9039e-07 + ik_interpolate = 3 is = 4 omega2 = 7.9686e-07 + ik_interpolate = 3 is = 5 omega2 = 7.9686e-07 + ik_interpolate = 3 is = 6 omega2 = 9.5068e-07 + + ik_interpolate = 4 is = 1 omega2 = 1.3500e-07 + ik_interpolate = 4 is = 2 omega2 = 1.3500e-07 + ik_interpolate = 4 is = 3 omega2 = 2.6397e-07 + ik_interpolate = 4 is = 4 omega2 = 7.1258e-07 + ik_interpolate = 4 is = 5 omega2 = 7.1258e-07 + ik_interpolate = 4 is = 6 omega2 = 1.2097e-06 + + ik_interpolate = 5 is = 1 omega2 = 1.3500e-07 + ik_interpolate = 5 is = 2 omega2 = 1.3500e-07 + ik_interpolate = 5 is = 3 omega2 = 2.6397e-07 + ik_interpolate = 5 is = 4 omega2 = 7.1258e-07 + ik_interpolate = 5 is = 5 omega2 = 7.1258e-07 + ik_interpolate = 5 is = 6 omega2 = 1.2097e-06 + + ik_interpolate = 6 is = 1 omega2 = 4.2579e-08 + ik_interpolate = 6 is = 2 omega2 = 4.2579e-08 + ik_interpolate = 6 is = 3 omega2 = 4.3781e-07 + ik_interpolate = 6 is = 4 omega2 = 4.5561e-07 + ik_interpolate = 6 is = 5 omega2 = 4.5561e-07 + ik_interpolate = 6 is = 6 omega2 = 8.4636e-07 + + ik_interpolate = 7 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 7 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 7 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 7 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 7 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 7 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 8 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 8 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 8 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 8 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 8 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 8 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 9 is = 1 omega2 = 2.9358e-07 + ik_interpolate = 9 is = 2 omega2 = 2.9358e-07 + ik_interpolate = 9 is = 3 omega2 = 6.9039e-07 + ik_interpolate = 9 is = 4 omega2 = 7.9686e-07 + ik_interpolate = 9 is = 5 omega2 = 7.9686e-07 + ik_interpolate = 9 is = 6 omega2 = 9.5068e-07 + + ik_interpolate = 10 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 10 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 10 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 10 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 10 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 10 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 11 is = 1 omega2 = 5.4812e-08 + ik_interpolate = 11 is = 2 omega2 = 5.4812e-08 + ik_interpolate = 11 is = 3 omega2 = 9.8493e-08 + ik_interpolate = 11 is = 4 omega2 = 5.1616e-07 + ik_interpolate = 11 is = 5 omega2 = 5.1616e-07 + ik_interpolate = 11 is = 6 omega2 = 6.0865e-07 + + ik_interpolate = 12 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 12 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 12 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 12 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 12 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 12 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 13 is = 1 omega2 = 1.3500e-07 + ik_interpolate = 13 is = 2 omega2 = 1.3500e-07 + ik_interpolate = 13 is = 3 omega2 = 2.6397e-07 + ik_interpolate = 13 is = 4 omega2 = 7.1258e-07 + ik_interpolate = 13 is = 5 omega2 = 7.1258e-07 + ik_interpolate = 13 is = 6 omega2 = 1.2097e-06 + + ik_interpolate = 14 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 14 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 14 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 14 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 14 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 14 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 15 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 15 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 15 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 15 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 15 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 15 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 16 is = 1 omega2 = 4.2579e-08 + ik_interpolate = 16 is = 2 omega2 = 4.2579e-08 + ik_interpolate = 16 is = 3 omega2 = 4.3781e-07 + ik_interpolate = 16 is = 4 omega2 = 4.5561e-07 + ik_interpolate = 16 is = 5 omega2 = 4.5561e-07 + ik_interpolate = 16 is = 6 omega2 = 8.4636e-07 + + ik_interpolate = 17 is = 1 omega2 = 1.3500e-07 + ik_interpolate = 17 is = 2 omega2 = 1.3500e-07 + ik_interpolate = 17 is = 3 omega2 = 2.6397e-07 + ik_interpolate = 17 is = 4 omega2 = 7.1258e-07 + ik_interpolate = 17 is = 5 omega2 = 7.1258e-07 + ik_interpolate = 17 is = 6 omega2 = 1.2097e-06 + + ik_interpolate = 18 is = 1 omega2 = 4.2579e-08 + ik_interpolate = 18 is = 2 omega2 = 4.2579e-08 + ik_interpolate = 18 is = 3 omega2 = 4.3781e-07 + ik_interpolate = 18 is = 4 omega2 = 4.5561e-07 + ik_interpolate = 18 is = 5 omega2 = 4.5561e-07 + ik_interpolate = 18 is = 6 omega2 = 8.4636e-07 + + ik_interpolate = 19 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 19 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 19 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 19 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 19 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 19 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 20 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 20 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 20 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 20 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 20 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 20 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 21 is = 1 omega2 = 4.2579e-08 + ik_interpolate = 21 is = 2 omega2 = 4.2579e-08 + ik_interpolate = 21 is = 3 omega2 = 4.3781e-07 + ik_interpolate = 21 is = 4 omega2 = 4.5561e-07 + ik_interpolate = 21 is = 5 omega2 = 4.5561e-07 + ik_interpolate = 21 is = 6 omega2 = 8.4636e-07 + + ik_interpolate = 22 is = 1 omega2 = 1.3500e-07 + ik_interpolate = 22 is = 2 omega2 = 1.3500e-07 + ik_interpolate = 22 is = 3 omega2 = 2.6397e-07 + ik_interpolate = 22 is = 4 omega2 = 7.1258e-07 + ik_interpolate = 22 is = 5 omega2 = 7.1258e-07 + ik_interpolate = 22 is = 6 omega2 = 1.2097e-06 + + ik_interpolate = 23 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 23 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 23 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 23 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 23 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 23 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 24 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 24 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 24 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 24 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 24 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 24 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 25 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 25 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 25 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 25 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 25 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 25 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 26 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 26 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 26 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 26 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 26 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 26 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 27 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 27 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 27 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 27 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 27 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 27 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 28 is = 1 omega2 = 9.5170e-08 + ik_interpolate = 28 is = 2 omega2 = 9.5170e-08 + ik_interpolate = 28 is = 3 omega2 = 3.8116e-07 + ik_interpolate = 28 is = 4 omega2 = 5.8315e-07 + ik_interpolate = 28 is = 5 omega2 = 5.8315e-07 + ik_interpolate = 28 is = 6 omega2 = 8.1008e-07 + + ik_interpolate = 29 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 29 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 29 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 29 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 29 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 29 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 30 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 30 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 30 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 30 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 30 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 30 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 31 is = 1 omega2 = 9.5170e-08 + ik_interpolate = 31 is = 2 omega2 = 9.5170e-08 + ik_interpolate = 31 is = 3 omega2 = 3.8116e-07 + ik_interpolate = 31 is = 4 omega2 = 5.8315e-07 + ik_interpolate = 31 is = 5 omega2 = 5.8315e-07 + ik_interpolate = 31 is = 6 omega2 = 8.1008e-07 + + ik_interpolate = 32 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 32 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 32 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 32 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 32 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 32 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 33 is = 1 omega2 = 2.9358e-07 + ik_interpolate = 33 is = 2 omega2 = 2.9358e-07 + ik_interpolate = 33 is = 3 omega2 = 6.9039e-07 + ik_interpolate = 33 is = 4 omega2 = 7.9686e-07 + ik_interpolate = 33 is = 5 omega2 = 7.9686e-07 + ik_interpolate = 33 is = 6 omega2 = 9.5068e-07 + + ik_interpolate = 34 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 34 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 34 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 34 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 34 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 34 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 35 is = 1 omega2 = 5.4812e-08 + ik_interpolate = 35 is = 2 omega2 = 5.4812e-08 + ik_interpolate = 35 is = 3 omega2 = 9.8493e-08 + ik_interpolate = 35 is = 4 omega2 = 5.1616e-07 + ik_interpolate = 35 is = 5 omega2 = 5.1616e-07 + ik_interpolate = 35 is = 6 omega2 = 6.0865e-07 + + ik_interpolate = 36 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 36 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 36 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 36 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 36 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 36 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 37 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 37 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 37 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 37 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 37 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 37 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 38 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 38 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 38 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 38 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 38 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 38 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 39 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 39 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 39 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 39 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 39 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 39 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 40 is = 1 omega2 = 9.5170e-08 + ik_interpolate = 40 is = 2 omega2 = 9.5170e-08 + ik_interpolate = 40 is = 3 omega2 = 3.8116e-07 + ik_interpolate = 40 is = 4 omega2 = 5.8315e-07 + ik_interpolate = 40 is = 5 omega2 = 5.8315e-07 + ik_interpolate = 40 is = 6 omega2 = 8.1008e-07 + + ik_interpolate = 41 is = 1 omega2 = 5.4812e-08 + ik_interpolate = 41 is = 2 omega2 = 5.4812e-08 + ik_interpolate = 41 is = 3 omega2 = 9.8493e-08 + ik_interpolate = 41 is = 4 omega2 = 5.1616e-07 + ik_interpolate = 41 is = 5 omega2 = 5.1616e-07 + ik_interpolate = 41 is = 6 omega2 = 6.0865e-07 + + ik_interpolate = 42 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 42 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 42 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 42 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 42 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 42 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 43 is = 1 omega2 = 2.9358e-07 + ik_interpolate = 43 is = 2 omega2 = 2.9358e-07 + ik_interpolate = 43 is = 3 omega2 = 6.9039e-07 + ik_interpolate = 43 is = 4 omega2 = 7.9686e-07 + ik_interpolate = 43 is = 5 omega2 = 7.9686e-07 + ik_interpolate = 43 is = 6 omega2 = 9.5068e-07 + + ik_interpolate = 44 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 44 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 44 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 44 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 44 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 44 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 45 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 45 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 45 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 45 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 45 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 45 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 46 is = 1 omega2 = 9.5170e-08 + ik_interpolate = 46 is = 2 omega2 = 9.5170e-08 + ik_interpolate = 46 is = 3 omega2 = 3.8116e-07 + ik_interpolate = 46 is = 4 omega2 = 5.8315e-07 + ik_interpolate = 46 is = 5 omega2 = 5.8315e-07 + ik_interpolate = 46 is = 6 omega2 = 8.1008e-07 + + ik_interpolate = 47 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 47 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 47 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 47 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 47 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 47 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 48 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 48 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 48 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 48 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 48 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 48 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 49 is = 1 omega2 = 1.3500e-07 + ik_interpolate = 49 is = 2 omega2 = 1.3500e-07 + ik_interpolate = 49 is = 3 omega2 = 2.6397e-07 + ik_interpolate = 49 is = 4 omega2 = 7.1258e-07 + ik_interpolate = 49 is = 5 omega2 = 7.1258e-07 + ik_interpolate = 49 is = 6 omega2 = 1.2097e-06 + + ik_interpolate = 50 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 50 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 50 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 50 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 50 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 50 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 51 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 51 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 51 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 51 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 51 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 51 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 52 is = 1 omega2 = 4.2579e-08 + ik_interpolate = 52 is = 2 omega2 = 4.2579e-08 + ik_interpolate = 52 is = 3 omega2 = 4.3781e-07 + ik_interpolate = 52 is = 4 omega2 = 4.5561e-07 + ik_interpolate = 52 is = 5 omega2 = 4.5561e-07 + ik_interpolate = 52 is = 6 omega2 = 8.4636e-07 + + ik_interpolate = 53 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 53 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 53 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 53 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 53 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 53 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 54 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 54 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 54 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 54 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 54 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 54 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 55 is = 1 omega2 = 9.5170e-08 + ik_interpolate = 55 is = 2 omega2 = 9.5170e-08 + ik_interpolate = 55 is = 3 omega2 = 3.8116e-07 + ik_interpolate = 55 is = 4 omega2 = 5.8315e-07 + ik_interpolate = 55 is = 5 omega2 = 5.8315e-07 + ik_interpolate = 55 is = 6 omega2 = 8.1008e-07 + + ik_interpolate = 56 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 56 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 56 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 56 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 56 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 56 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 57 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 57 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 57 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 57 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 57 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 57 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 58 is = 1 omega2 = 9.5170e-08 + ik_interpolate = 58 is = 2 omega2 = 9.5170e-08 + ik_interpolate = 58 is = 3 omega2 = 3.8116e-07 + ik_interpolate = 58 is = 4 omega2 = 5.8315e-07 + ik_interpolate = 58 is = 5 omega2 = 5.8315e-07 + ik_interpolate = 58 is = 6 omega2 = 8.1008e-07 + + ik_interpolate = 59 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 59 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 59 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 59 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 59 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 59 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 60 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 60 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 60 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 60 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 60 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 60 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 61 is = 1 omega2 = 4.2579e-08 + ik_interpolate = 61 is = 2 omega2 = 4.2579e-08 + ik_interpolate = 61 is = 3 omega2 = 4.3781e-07 + ik_interpolate = 61 is = 4 omega2 = 4.5561e-07 + ik_interpolate = 61 is = 5 omega2 = 4.5561e-07 + ik_interpolate = 61 is = 6 omega2 = 8.4636e-07 + + ik_interpolate = 62 is = 1 omega2 = 1.5655e-07 + ik_interpolate = 62 is = 2 omega2 = 1.7444e-07 + ik_interpolate = 62 is = 3 omega2 = 2.9020e-07 + ik_interpolate = 62 is = 4 omega2 = 6.7793e-07 + ik_interpolate = 62 is = 5 omega2 = 7.5218e-07 + ik_interpolate = 62 is = 6 omega2 = 8.9344e-07 + + ik_interpolate = 63 is = 1 omega2 = 8.2260e-08 + ik_interpolate = 63 is = 2 omega2 = 2.6833e-07 + ik_interpolate = 63 is = 3 omega2 = 5.5036e-07 + ik_interpolate = 63 is = 4 omega2 = 5.5164e-07 + ik_interpolate = 63 is = 5 omega2 = 7.5564e-07 + ik_interpolate = 63 is = 6 omega2 = 8.9949e-07 + + ik_interpolate = 64 is = 1 omega2 = 1.3500e-07 + ik_interpolate = 64 is = 2 omega2 = 1.3500e-07 + ik_interpolate = 64 is = 3 omega2 = 2.6397e-07 + ik_interpolate = 64 is = 4 omega2 = 7.1258e-07 + ik_interpolate = 64 is = 5 omega2 = 7.1258e-07 + ik_interpolate = 64 is = 6 omega2 = 1.2097e-06 + + Temperature = 2.0000e+02 K + SCPH ITER 1 : DIFF = N/A + SCPH ITER 2 : DIFF = 6.3505e-08 + SCPH ITER 3 : DIFF = 5.6672e-08 + SCPH ITER 4 : DIFF = 5.0448e-08 + SCPH ITER 5 : DIFF = 4.5135e-08 + SCPH ITER 6 : DIFF = 4.0280e-08 + SCPH ITER 7 : DIFF = 3.5949e-08 + SCPH ITER 8 : DIFF = 3.2083e-08 + SCPH ITER 9 : DIFF = 2.8634e-08 + SCPH ITER 10 : DIFF = 2.5556e-08 + SCPH ITER 11 : DIFF = 2.2809e-08 + SCPH ITER 12 : DIFF = 2.0357e-08 + SCPH ITER 13 : DIFF = 1.8169e-08 + SCPH ITER 14 : DIFF = 1.6216e-08 + SCPH ITER 15 : DIFF = 1.4473e-08 + SCPH ITER 16 : DIFF = 1.2918e-08 + SCPH ITER 17 : DIFF = 1.1530e-08 + SCPH ITER 18 : DIFF = 1.0291e-08 + SCPH ITER 19 : DIFF = 9.1851e-09 + DIFF < SCPH_TOL : break SCPH loop + Temp = 2.0000e+02 : convergence achieved in 19 iterations. +New eigenvalues + ik_interpolate = 1 is = 1 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 2 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 3 omega2 = 0.0000e+00 + ik_interpolate = 1 is = 4 omega2 = 2.1093e-07 + ik_interpolate = 1 is = 5 omega2 = 2.1093e-07 + ik_interpolate = 1 is = 6 omega2 = 2.1093e-07 + + ik_interpolate = 2 is = 1 omega2 = 1.3208e-07 + ik_interpolate = 2 is = 2 omega2 = 1.3208e-07 + ik_interpolate = 2 is = 3 omega2 = 2.6297e-07 + ik_interpolate = 2 is = 4 omega2 = 6.9574e-07 + ik_interpolate = 2 is = 5 omega2 = 6.9574e-07 + ik_interpolate = 2 is = 6 omega2 = 1.1925e-06 + + ik_interpolate = 3 is = 1 omega2 = 2.8693e-07 + ik_interpolate = 3 is = 2 omega2 = 2.8693e-07 + ik_interpolate = 3 is = 3 omega2 = 6.8814e-07 + ik_interpolate = 3 is = 4 omega2 = 7.9141e-07 + ik_interpolate = 3 is = 5 omega2 = 7.9141e-07 + ik_interpolate = 3 is = 6 omega2 = 9.4382e-07 + + ik_interpolate = 4 is = 1 omega2 = 1.3208e-07 + ik_interpolate = 4 is = 2 omega2 = 1.3208e-07 + ik_interpolate = 4 is = 3 omega2 = 2.6297e-07 + ik_interpolate = 4 is = 4 omega2 = 6.9574e-07 + ik_interpolate = 4 is = 5 omega2 = 6.9574e-07 + ik_interpolate = 4 is = 6 omega2 = 1.1925e-06 + + ik_interpolate = 5 is = 1 omega2 = 1.3208e-07 + ik_interpolate = 5 is = 2 omega2 = 1.3208e-07 + ik_interpolate = 5 is = 3 omega2 = 2.6297e-07 + ik_interpolate = 5 is = 4 omega2 = 6.9574e-07 + ik_interpolate = 5 is = 5 omega2 = 6.9574e-07 + ik_interpolate = 5 is = 6 omega2 = 1.1925e-06 + + ik_interpolate = 6 is = 1 omega2 = 4.2303e-08 + ik_interpolate = 6 is = 2 omega2 = 4.2303e-08 + ik_interpolate = 6 is = 3 omega2 = 4.3021e-07 + ik_interpolate = 6 is = 4 omega2 = 4.3094e-07 + ik_interpolate = 6 is = 5 omega2 = 4.3094e-07 + ik_interpolate = 6 is = 6 omega2 = 8.4086e-07 + + ik_interpolate = 7 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 7 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 7 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 7 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 7 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 7 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 8 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 8 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 8 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 8 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 8 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 8 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 9 is = 1 omega2 = 2.8693e-07 + ik_interpolate = 9 is = 2 omega2 = 2.8693e-07 + ik_interpolate = 9 is = 3 omega2 = 6.8814e-07 + ik_interpolate = 9 is = 4 omega2 = 7.9141e-07 + ik_interpolate = 9 is = 5 omega2 = 7.9141e-07 + ik_interpolate = 9 is = 6 omega2 = 9.4382e-07 + + ik_interpolate = 10 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 10 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 10 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 10 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 10 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 10 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 11 is = 1 omega2 = 5.3329e-08 + ik_interpolate = 11 is = 2 omega2 = 5.3329e-08 + ik_interpolate = 11 is = 3 omega2 = 9.5774e-08 + ik_interpolate = 11 is = 4 omega2 = 4.9285e-07 + ik_interpolate = 11 is = 5 omega2 = 4.9285e-07 + ik_interpolate = 11 is = 6 omega2 = 5.8593e-07 + + ik_interpolate = 12 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 12 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 12 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 12 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 12 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 12 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 13 is = 1 omega2 = 1.3208e-07 + ik_interpolate = 13 is = 2 omega2 = 1.3208e-07 + ik_interpolate = 13 is = 3 omega2 = 2.6297e-07 + ik_interpolate = 13 is = 4 omega2 = 6.9574e-07 + ik_interpolate = 13 is = 5 omega2 = 6.9574e-07 + ik_interpolate = 13 is = 6 omega2 = 1.1925e-06 + + ik_interpolate = 14 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 14 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 14 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 14 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 14 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 14 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 15 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 15 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 15 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 15 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 15 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 15 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 16 is = 1 omega2 = 4.2303e-08 + ik_interpolate = 16 is = 2 omega2 = 4.2303e-08 + ik_interpolate = 16 is = 3 omega2 = 4.3021e-07 + ik_interpolate = 16 is = 4 omega2 = 4.3094e-07 + ik_interpolate = 16 is = 5 omega2 = 4.3094e-07 + ik_interpolate = 16 is = 6 omega2 = 8.4086e-07 + + ik_interpolate = 17 is = 1 omega2 = 1.3208e-07 + ik_interpolate = 17 is = 2 omega2 = 1.3208e-07 + ik_interpolate = 17 is = 3 omega2 = 2.6297e-07 + ik_interpolate = 17 is = 4 omega2 = 6.9574e-07 + ik_interpolate = 17 is = 5 omega2 = 6.9574e-07 + ik_interpolate = 17 is = 6 omega2 = 1.1925e-06 + + ik_interpolate = 18 is = 1 omega2 = 4.2303e-08 + ik_interpolate = 18 is = 2 omega2 = 4.2303e-08 + ik_interpolate = 18 is = 3 omega2 = 4.3021e-07 + ik_interpolate = 18 is = 4 omega2 = 4.3094e-07 + ik_interpolate = 18 is = 5 omega2 = 4.3094e-07 + ik_interpolate = 18 is = 6 omega2 = 8.4086e-07 + + ik_interpolate = 19 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 19 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 19 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 19 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 19 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 19 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 20 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 20 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 20 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 20 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 20 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 20 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 21 is = 1 omega2 = 4.2303e-08 + ik_interpolate = 21 is = 2 omega2 = 4.2303e-08 + ik_interpolate = 21 is = 3 omega2 = 4.3021e-07 + ik_interpolate = 21 is = 4 omega2 = 4.3094e-07 + ik_interpolate = 21 is = 5 omega2 = 4.3094e-07 + ik_interpolate = 21 is = 6 omega2 = 8.4086e-07 + + ik_interpolate = 22 is = 1 omega2 = 1.3208e-07 + ik_interpolate = 22 is = 2 omega2 = 1.3208e-07 + ik_interpolate = 22 is = 3 omega2 = 2.6297e-07 + ik_interpolate = 22 is = 4 omega2 = 6.9574e-07 + ik_interpolate = 22 is = 5 omega2 = 6.9574e-07 + ik_interpolate = 22 is = 6 omega2 = 1.1925e-06 + + ik_interpolate = 23 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 23 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 23 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 23 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 23 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 23 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 24 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 24 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 24 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 24 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 24 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 24 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 25 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 25 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 25 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 25 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 25 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 25 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 26 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 26 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 26 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 26 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 26 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 26 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 27 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 27 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 27 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 27 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 27 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 27 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 28 is = 1 omega2 = 9.4002e-08 + ik_interpolate = 28 is = 2 omega2 = 9.4002e-08 + ik_interpolate = 28 is = 3 omega2 = 3.7459e-07 + ik_interpolate = 28 is = 4 omega2 = 5.6057e-07 + ik_interpolate = 28 is = 5 omega2 = 5.6057e-07 + ik_interpolate = 28 is = 6 omega2 = 8.0122e-07 + + ik_interpolate = 29 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 29 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 29 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 29 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 29 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 29 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 30 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 30 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 30 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 30 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 30 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 30 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 31 is = 1 omega2 = 9.4002e-08 + ik_interpolate = 31 is = 2 omega2 = 9.4002e-08 + ik_interpolate = 31 is = 3 omega2 = 3.7459e-07 + ik_interpolate = 31 is = 4 omega2 = 5.6057e-07 + ik_interpolate = 31 is = 5 omega2 = 5.6057e-07 + ik_interpolate = 31 is = 6 omega2 = 8.0122e-07 + + ik_interpolate = 32 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 32 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 32 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 32 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 32 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 32 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 33 is = 1 omega2 = 2.8693e-07 + ik_interpolate = 33 is = 2 omega2 = 2.8693e-07 + ik_interpolate = 33 is = 3 omega2 = 6.8814e-07 + ik_interpolate = 33 is = 4 omega2 = 7.9141e-07 + ik_interpolate = 33 is = 5 omega2 = 7.9141e-07 + ik_interpolate = 33 is = 6 omega2 = 9.4382e-07 + + ik_interpolate = 34 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 34 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 34 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 34 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 34 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 34 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 35 is = 1 omega2 = 5.3329e-08 + ik_interpolate = 35 is = 2 omega2 = 5.3329e-08 + ik_interpolate = 35 is = 3 omega2 = 9.5774e-08 + ik_interpolate = 35 is = 4 omega2 = 4.9285e-07 + ik_interpolate = 35 is = 5 omega2 = 4.9285e-07 + ik_interpolate = 35 is = 6 omega2 = 5.8593e-07 + + ik_interpolate = 36 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 36 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 36 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 36 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 36 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 36 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 37 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 37 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 37 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 37 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 37 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 37 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 38 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 38 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 38 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 38 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 38 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 38 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 39 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 39 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 39 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 39 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 39 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 39 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 40 is = 1 omega2 = 9.4002e-08 + ik_interpolate = 40 is = 2 omega2 = 9.4002e-08 + ik_interpolate = 40 is = 3 omega2 = 3.7459e-07 + ik_interpolate = 40 is = 4 omega2 = 5.6057e-07 + ik_interpolate = 40 is = 5 omega2 = 5.6057e-07 + ik_interpolate = 40 is = 6 omega2 = 8.0122e-07 + + ik_interpolate = 41 is = 1 omega2 = 5.3329e-08 + ik_interpolate = 41 is = 2 omega2 = 5.3329e-08 + ik_interpolate = 41 is = 3 omega2 = 9.5774e-08 + ik_interpolate = 41 is = 4 omega2 = 4.9285e-07 + ik_interpolate = 41 is = 5 omega2 = 4.9285e-07 + ik_interpolate = 41 is = 6 omega2 = 5.8593e-07 + + ik_interpolate = 42 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 42 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 42 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 42 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 42 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 42 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 43 is = 1 omega2 = 2.8693e-07 + ik_interpolate = 43 is = 2 omega2 = 2.8693e-07 + ik_interpolate = 43 is = 3 omega2 = 6.8814e-07 + ik_interpolate = 43 is = 4 omega2 = 7.9141e-07 + ik_interpolate = 43 is = 5 omega2 = 7.9141e-07 + ik_interpolate = 43 is = 6 omega2 = 9.4382e-07 + + ik_interpolate = 44 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 44 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 44 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 44 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 44 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 44 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 45 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 45 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 45 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 45 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 45 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 45 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 46 is = 1 omega2 = 9.4002e-08 + ik_interpolate = 46 is = 2 omega2 = 9.4002e-08 + ik_interpolate = 46 is = 3 omega2 = 3.7459e-07 + ik_interpolate = 46 is = 4 omega2 = 5.6057e-07 + ik_interpolate = 46 is = 5 omega2 = 5.6057e-07 + ik_interpolate = 46 is = 6 omega2 = 8.0122e-07 + + ik_interpolate = 47 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 47 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 47 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 47 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 47 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 47 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 48 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 48 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 48 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 48 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 48 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 48 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 49 is = 1 omega2 = 1.3208e-07 + ik_interpolate = 49 is = 2 omega2 = 1.3208e-07 + ik_interpolate = 49 is = 3 omega2 = 2.6297e-07 + ik_interpolate = 49 is = 4 omega2 = 6.9574e-07 + ik_interpolate = 49 is = 5 omega2 = 6.9574e-07 + ik_interpolate = 49 is = 6 omega2 = 1.1925e-06 + + ik_interpolate = 50 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 50 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 50 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 50 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 50 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 50 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 51 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 51 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 51 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 51 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 51 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 51 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 52 is = 1 omega2 = 4.2303e-08 + ik_interpolate = 52 is = 2 omega2 = 4.2303e-08 + ik_interpolate = 52 is = 3 omega2 = 4.3021e-07 + ik_interpolate = 52 is = 4 omega2 = 4.3094e-07 + ik_interpolate = 52 is = 5 omega2 = 4.3094e-07 + ik_interpolate = 52 is = 6 omega2 = 8.4086e-07 + + ik_interpolate = 53 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 53 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 53 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 53 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 53 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 53 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 54 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 54 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 54 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 54 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 54 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 54 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 55 is = 1 omega2 = 9.4002e-08 + ik_interpolate = 55 is = 2 omega2 = 9.4002e-08 + ik_interpolate = 55 is = 3 omega2 = 3.7459e-07 + ik_interpolate = 55 is = 4 omega2 = 5.6057e-07 + ik_interpolate = 55 is = 5 omega2 = 5.6057e-07 + ik_interpolate = 55 is = 6 omega2 = 8.0122e-07 + + ik_interpolate = 56 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 56 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 56 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 56 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 56 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 56 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 57 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 57 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 57 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 57 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 57 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 57 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 58 is = 1 omega2 = 9.4002e-08 + ik_interpolate = 58 is = 2 omega2 = 9.4002e-08 + ik_interpolate = 58 is = 3 omega2 = 3.7459e-07 + ik_interpolate = 58 is = 4 omega2 = 5.6057e-07 + ik_interpolate = 58 is = 5 omega2 = 5.6057e-07 + ik_interpolate = 58 is = 6 omega2 = 8.0122e-07 + + ik_interpolate = 59 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 59 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 59 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 59 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 59 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 59 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 60 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 60 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 60 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 60 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 60 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 60 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 61 is = 1 omega2 = 4.2303e-08 + ik_interpolate = 61 is = 2 omega2 = 4.2303e-08 + ik_interpolate = 61 is = 3 omega2 = 4.3021e-07 + ik_interpolate = 61 is = 4 omega2 = 4.3094e-07 + ik_interpolate = 61 is = 5 omega2 = 4.3094e-07 + ik_interpolate = 61 is = 6 omega2 = 8.4086e-07 + + ik_interpolate = 62 is = 1 omega2 = 1.5371e-07 + ik_interpolate = 62 is = 2 omega2 = 1.7084e-07 + ik_interpolate = 62 is = 3 omega2 = 2.9125e-07 + ik_interpolate = 62 is = 4 omega2 = 6.6172e-07 + ik_interpolate = 62 is = 5 omega2 = 7.3557e-07 + ik_interpolate = 62 is = 6 omega2 = 8.7681e-07 + + ik_interpolate = 63 is = 1 omega2 = 8.2281e-08 + ik_interpolate = 63 is = 2 omega2 = 2.6093e-07 + ik_interpolate = 63 is = 3 omega2 = 5.2757e-07 + ik_interpolate = 63 is = 4 omega2 = 5.4685e-07 + ik_interpolate = 63 is = 5 omega2 = 7.4921e-07 + ik_interpolate = 63 is = 6 omega2 = 8.9274e-07 + + ik_interpolate = 64 is = 1 omega2 = 1.3208e-07 + ik_interpolate = 64 is = 2 omega2 = 1.3208e-07 + ik_interpolate = 64 is = 3 omega2 = 2.6297e-07 + ik_interpolate = 64 is = 4 omega2 = 6.9574e-07 + ik_interpolate = 64 is = 5 omega2 = 6.9574e-07 + ik_interpolate = 64 is = 6 omega2 = 1.1925e-06 + + Temperature = 1.0000e+02 K + SCPH ITER 1 : DIFF = N/A + SCPH ITER 2 : DIFF = 3.6239e-08 + SCPH ITER 3 : DIFF = 3.2460e-08 + SCPH ITER 4 : DIFF = 2.9075e-08 + SCPH ITER 5 : DIFF = 2.6044e-08 + SCPH ITER 6 : DIFF = 2.3329e-08 + SCPH ITER 7 : DIFF = 2.0897e-08 + SCPH ITER 8 : DIFF = 1.8719e-08 + SCPH ITER 9 : DIFF = 1.6768e-08 + SCPH ITER 10 : DIFF = 1.5020e-08 + SCPH ITER 11 : DIFF = 1.3455e-08 + SCPH ITER 12 : DIFF = 1.2053e-08 + SCPH ITER 13 : DIFF = 1.0797e-08 + SCPH ITER 14 : DIFF = 9.6716e-09 + DIFF < SCPH_TOL : break SCPH loop + Temp = 1.0000e+02 : convergence achieved in 14 iterations. +New eigenvalues + ik_interpolate = 1 is = 1 omega2 = 1.3897e-22 + ik_interpolate = 1 is = 2 omega2 = 1.5220e-22 + ik_interpolate = 1 is = 3 omega2 = 1.5551e-22 + ik_interpolate = 1 is = 4 omega2 = 1.8146e-07 + ik_interpolate = 1 is = 5 omega2 = 1.8146e-07 + ik_interpolate = 1 is = 6 omega2 = 1.8146e-07 + + ik_interpolate = 2 is = 1 omega2 = 1.2906e-07 + ik_interpolate = 2 is = 2 omega2 = 1.2906e-07 + ik_interpolate = 2 is = 3 omega2 = 2.6193e-07 + ik_interpolate = 2 is = 4 omega2 = 6.7842e-07 + ik_interpolate = 2 is = 5 omega2 = 6.7842e-07 + ik_interpolate = 2 is = 6 omega2 = 1.1749e-06 + + ik_interpolate = 3 is = 1 omega2 = 2.8006e-07 + ik_interpolate = 3 is = 2 omega2 = 2.8006e-07 + ik_interpolate = 3 is = 3 omega2 = 6.8576e-07 + ik_interpolate = 3 is = 4 omega2 = 7.8576e-07 + ik_interpolate = 3 is = 5 omega2 = 7.8576e-07 + ik_interpolate = 3 is = 6 omega2 = 9.3673e-07 + + ik_interpolate = 4 is = 1 omega2 = 1.2906e-07 + ik_interpolate = 4 is = 2 omega2 = 1.2906e-07 + ik_interpolate = 4 is = 3 omega2 = 2.6193e-07 + ik_interpolate = 4 is = 4 omega2 = 6.7842e-07 + ik_interpolate = 4 is = 5 omega2 = 6.7842e-07 + ik_interpolate = 4 is = 6 omega2 = 1.1749e-06 + + ik_interpolate = 5 is = 1 omega2 = 1.2906e-07 + ik_interpolate = 5 is = 2 omega2 = 1.2906e-07 + ik_interpolate = 5 is = 3 omega2 = 2.6193e-07 + ik_interpolate = 5 is = 4 omega2 = 6.7842e-07 + ik_interpolate = 5 is = 5 omega2 = 6.7842e-07 + ik_interpolate = 5 is = 6 omega2 = 1.1749e-06 + + ik_interpolate = 6 is = 1 omega2 = 4.2000e-08 + ik_interpolate = 6 is = 2 omega2 = 4.2000e-08 + ik_interpolate = 6 is = 3 omega2 = 4.0561e-07 + ik_interpolate = 6 is = 4 omega2 = 4.0561e-07 + ik_interpolate = 6 is = 5 omega2 = 4.2239e-07 + ik_interpolate = 6 is = 6 omega2 = 8.3513e-07 + + ik_interpolate = 7 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 7 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 7 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 7 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 7 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 7 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 8 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 8 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 8 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 8 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 8 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 8 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 9 is = 1 omega2 = 2.8006e-07 + ik_interpolate = 9 is = 2 omega2 = 2.8006e-07 + ik_interpolate = 9 is = 3 omega2 = 6.8576e-07 + ik_interpolate = 9 is = 4 omega2 = 7.8576e-07 + ik_interpolate = 9 is = 5 omega2 = 7.8576e-07 + ik_interpolate = 9 is = 6 omega2 = 9.3673e-07 + + ik_interpolate = 10 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 10 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 10 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 10 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 10 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 10 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 11 is = 1 omega2 = 5.1779e-08 + ik_interpolate = 11 is = 2 omega2 = 5.1779e-08 + ik_interpolate = 11 is = 3 omega2 = 9.2958e-08 + ik_interpolate = 11 is = 4 omega2 = 4.6892e-07 + ik_interpolate = 11 is = 5 omega2 = 4.6892e-07 + ik_interpolate = 11 is = 6 omega2 = 5.6264e-07 + + ik_interpolate = 12 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 12 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 12 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 12 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 12 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 12 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 13 is = 1 omega2 = 1.2906e-07 + ik_interpolate = 13 is = 2 omega2 = 1.2906e-07 + ik_interpolate = 13 is = 3 omega2 = 2.6193e-07 + ik_interpolate = 13 is = 4 omega2 = 6.7842e-07 + ik_interpolate = 13 is = 5 omega2 = 6.7842e-07 + ik_interpolate = 13 is = 6 omega2 = 1.1749e-06 + + ik_interpolate = 14 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 14 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 14 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 14 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 14 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 14 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 15 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 15 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 15 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 15 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 15 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 15 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 16 is = 1 omega2 = 4.2000e-08 + ik_interpolate = 16 is = 2 omega2 = 4.2000e-08 + ik_interpolate = 16 is = 3 omega2 = 4.0561e-07 + ik_interpolate = 16 is = 4 omega2 = 4.0561e-07 + ik_interpolate = 16 is = 5 omega2 = 4.2239e-07 + ik_interpolate = 16 is = 6 omega2 = 8.3513e-07 + + ik_interpolate = 17 is = 1 omega2 = 1.2906e-07 + ik_interpolate = 17 is = 2 omega2 = 1.2906e-07 + ik_interpolate = 17 is = 3 omega2 = 2.6193e-07 + ik_interpolate = 17 is = 4 omega2 = 6.7842e-07 + ik_interpolate = 17 is = 5 omega2 = 6.7842e-07 + ik_interpolate = 17 is = 6 omega2 = 1.1749e-06 + + ik_interpolate = 18 is = 1 omega2 = 4.2000e-08 + ik_interpolate = 18 is = 2 omega2 = 4.2000e-08 + ik_interpolate = 18 is = 3 omega2 = 4.0561e-07 + ik_interpolate = 18 is = 4 omega2 = 4.0561e-07 + ik_interpolate = 18 is = 5 omega2 = 4.2239e-07 + ik_interpolate = 18 is = 6 omega2 = 8.3513e-07 + + ik_interpolate = 19 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 19 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 19 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 19 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 19 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 19 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 20 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 20 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 20 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 20 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 20 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 20 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 21 is = 1 omega2 = 4.2000e-08 + ik_interpolate = 21 is = 2 omega2 = 4.2000e-08 + ik_interpolate = 21 is = 3 omega2 = 4.0561e-07 + ik_interpolate = 21 is = 4 omega2 = 4.0561e-07 + ik_interpolate = 21 is = 5 omega2 = 4.2239e-07 + ik_interpolate = 21 is = 6 omega2 = 8.3513e-07 + + ik_interpolate = 22 is = 1 omega2 = 1.2906e-07 + ik_interpolate = 22 is = 2 omega2 = 1.2906e-07 + ik_interpolate = 22 is = 3 omega2 = 2.6193e-07 + ik_interpolate = 22 is = 4 omega2 = 6.7842e-07 + ik_interpolate = 22 is = 5 omega2 = 6.7842e-07 + ik_interpolate = 22 is = 6 omega2 = 1.1749e-06 + + ik_interpolate = 23 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 23 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 23 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 23 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 23 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 23 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 24 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 24 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 24 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 24 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 24 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 24 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 25 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 25 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 25 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 25 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 25 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 25 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 26 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 26 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 26 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 26 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 26 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 26 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 27 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 27 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 27 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 27 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 27 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 27 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 28 is = 1 omega2 = 9.2770e-08 + ik_interpolate = 28 is = 2 omega2 = 9.2770e-08 + ik_interpolate = 28 is = 3 omega2 = 3.6780e-07 + ik_interpolate = 28 is = 4 omega2 = 5.3740e-07 + ik_interpolate = 28 is = 5 omega2 = 5.3740e-07 + ik_interpolate = 28 is = 6 omega2 = 7.9208e-07 + + ik_interpolate = 29 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 29 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 29 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 29 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 29 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 29 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 30 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 30 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 30 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 30 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 30 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 30 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 31 is = 1 omega2 = 9.2770e-08 + ik_interpolate = 31 is = 2 omega2 = 9.2770e-08 + ik_interpolate = 31 is = 3 omega2 = 3.6780e-07 + ik_interpolate = 31 is = 4 omega2 = 5.3740e-07 + ik_interpolate = 31 is = 5 omega2 = 5.3740e-07 + ik_interpolate = 31 is = 6 omega2 = 7.9208e-07 + + ik_interpolate = 32 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 32 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 32 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 32 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 32 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 32 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 33 is = 1 omega2 = 2.8006e-07 + ik_interpolate = 33 is = 2 omega2 = 2.8006e-07 + ik_interpolate = 33 is = 3 omega2 = 6.8576e-07 + ik_interpolate = 33 is = 4 omega2 = 7.8576e-07 + ik_interpolate = 33 is = 5 omega2 = 7.8576e-07 + ik_interpolate = 33 is = 6 omega2 = 9.3673e-07 + + ik_interpolate = 34 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 34 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 34 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 34 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 34 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 34 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 35 is = 1 omega2 = 5.1779e-08 + ik_interpolate = 35 is = 2 omega2 = 5.1779e-08 + ik_interpolate = 35 is = 3 omega2 = 9.2958e-08 + ik_interpolate = 35 is = 4 omega2 = 4.6892e-07 + ik_interpolate = 35 is = 5 omega2 = 4.6892e-07 + ik_interpolate = 35 is = 6 omega2 = 5.6264e-07 + + ik_interpolate = 36 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 36 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 36 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 36 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 36 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 36 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 37 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 37 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 37 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 37 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 37 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 37 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 38 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 38 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 38 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 38 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 38 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 38 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 39 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 39 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 39 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 39 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 39 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 39 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 40 is = 1 omega2 = 9.2770e-08 + ik_interpolate = 40 is = 2 omega2 = 9.2770e-08 + ik_interpolate = 40 is = 3 omega2 = 3.6780e-07 + ik_interpolate = 40 is = 4 omega2 = 5.3740e-07 + ik_interpolate = 40 is = 5 omega2 = 5.3740e-07 + ik_interpolate = 40 is = 6 omega2 = 7.9208e-07 + + ik_interpolate = 41 is = 1 omega2 = 5.1779e-08 + ik_interpolate = 41 is = 2 omega2 = 5.1779e-08 + ik_interpolate = 41 is = 3 omega2 = 9.2958e-08 + ik_interpolate = 41 is = 4 omega2 = 4.6892e-07 + ik_interpolate = 41 is = 5 omega2 = 4.6892e-07 + ik_interpolate = 41 is = 6 omega2 = 5.6264e-07 + + ik_interpolate = 42 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 42 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 42 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 42 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 42 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 42 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 43 is = 1 omega2 = 2.8006e-07 + ik_interpolate = 43 is = 2 omega2 = 2.8006e-07 + ik_interpolate = 43 is = 3 omega2 = 6.8576e-07 + ik_interpolate = 43 is = 4 omega2 = 7.8576e-07 + ik_interpolate = 43 is = 5 omega2 = 7.8576e-07 + ik_interpolate = 43 is = 6 omega2 = 9.3673e-07 + + ik_interpolate = 44 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 44 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 44 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 44 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 44 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 44 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 45 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 45 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 45 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 45 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 45 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 45 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 46 is = 1 omega2 = 9.2770e-08 + ik_interpolate = 46 is = 2 omega2 = 9.2770e-08 + ik_interpolate = 46 is = 3 omega2 = 3.6780e-07 + ik_interpolate = 46 is = 4 omega2 = 5.3740e-07 + ik_interpolate = 46 is = 5 omega2 = 5.3740e-07 + ik_interpolate = 46 is = 6 omega2 = 7.9208e-07 + + ik_interpolate = 47 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 47 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 47 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 47 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 47 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 47 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 48 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 48 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 48 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 48 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 48 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 48 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 49 is = 1 omega2 = 1.2906e-07 + ik_interpolate = 49 is = 2 omega2 = 1.2906e-07 + ik_interpolate = 49 is = 3 omega2 = 2.6193e-07 + ik_interpolate = 49 is = 4 omega2 = 6.7842e-07 + ik_interpolate = 49 is = 5 omega2 = 6.7842e-07 + ik_interpolate = 49 is = 6 omega2 = 1.1749e-06 + + ik_interpolate = 50 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 50 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 50 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 50 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 50 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 50 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 51 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 51 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 51 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 51 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 51 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 51 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 52 is = 1 omega2 = 4.2000e-08 + ik_interpolate = 52 is = 2 omega2 = 4.2000e-08 + ik_interpolate = 52 is = 3 omega2 = 4.0561e-07 + ik_interpolate = 52 is = 4 omega2 = 4.0561e-07 + ik_interpolate = 52 is = 5 omega2 = 4.2239e-07 + ik_interpolate = 52 is = 6 omega2 = 8.3513e-07 + + ik_interpolate = 53 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 53 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 53 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 53 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 53 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 53 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 54 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 54 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 54 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 54 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 54 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 54 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 55 is = 1 omega2 = 9.2770e-08 + ik_interpolate = 55 is = 2 omega2 = 9.2770e-08 + ik_interpolate = 55 is = 3 omega2 = 3.6780e-07 + ik_interpolate = 55 is = 4 omega2 = 5.3740e-07 + ik_interpolate = 55 is = 5 omega2 = 5.3740e-07 + ik_interpolate = 55 is = 6 omega2 = 7.9208e-07 + + ik_interpolate = 56 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 56 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 56 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 56 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 56 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 56 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 57 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 57 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 57 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 57 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 57 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 57 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 58 is = 1 omega2 = 9.2770e-08 + ik_interpolate = 58 is = 2 omega2 = 9.2770e-08 + ik_interpolate = 58 is = 3 omega2 = 3.6780e-07 + ik_interpolate = 58 is = 4 omega2 = 5.3740e-07 + ik_interpolate = 58 is = 5 omega2 = 5.3740e-07 + ik_interpolate = 58 is = 6 omega2 = 7.9208e-07 + + ik_interpolate = 59 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 59 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 59 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 59 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 59 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 59 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 60 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 60 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 60 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 60 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 60 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 60 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 61 is = 1 omega2 = 4.2000e-08 + ik_interpolate = 61 is = 2 omega2 = 4.2000e-08 + ik_interpolate = 61 is = 3 omega2 = 4.0561e-07 + ik_interpolate = 61 is = 4 omega2 = 4.0561e-07 + ik_interpolate = 61 is = 5 omega2 = 4.2239e-07 + ik_interpolate = 61 is = 6 omega2 = 8.3513e-07 + + ik_interpolate = 62 is = 1 omega2 = 1.5076e-07 + ik_interpolate = 62 is = 2 omega2 = 1.6710e-07 + ik_interpolate = 62 is = 3 omega2 = 2.9227e-07 + ik_interpolate = 62 is = 4 omega2 = 6.4505e-07 + ik_interpolate = 62 is = 5 omega2 = 7.1850e-07 + ik_interpolate = 62 is = 6 omega2 = 8.5972e-07 + + ik_interpolate = 63 is = 1 omega2 = 8.2271e-08 + ik_interpolate = 63 is = 2 omega2 = 2.5330e-07 + ik_interpolate = 63 is = 3 omega2 = 5.0418e-07 + ik_interpolate = 63 is = 4 omega2 = 5.4188e-07 + ik_interpolate = 63 is = 5 omega2 = 7.4255e-07 + ik_interpolate = 63 is = 6 omega2 = 8.8576e-07 + + ik_interpolate = 64 is = 1 omega2 = 1.2906e-07 + ik_interpolate = 64 is = 2 omega2 = 1.2906e-07 + ik_interpolate = 64 is = 3 omega2 = 2.6193e-07 + ik_interpolate = 64 is = 4 omega2 = 6.7842e-07 + ik_interpolate = 64 is = 5 omega2 = 6.7842e-07 + ik_interpolate = 64 is = 6 omega2 = 1.1749e-06 + + Temperature = 0.0000e+00 K + SCPH ITER 1 : DIFF = N/A + SCPH ITER 2 : DIFF = 6.0108e-09 + DIFF < SCPH_TOL : break SCPH loop + Temp = 0.0000e+00 : convergence achieved in 2 iterations. +New eigenvalues + ik_interpolate = 1 is = 1 omega2 = 1.8335e-22 + ik_interpolate = 1 is = 2 omega2 = 1.8529e-22 + ik_interpolate = 1 is = 3 omega2 = 2.0046e-22 + ik_interpolate = 1 is = 4 omega2 = 1.6209e-07 + ik_interpolate = 1 is = 5 omega2 = 1.6209e-07 + ik_interpolate = 1 is = 6 omega2 = 1.6209e-07 + + ik_interpolate = 2 is = 1 omega2 = 1.2716e-07 + ik_interpolate = 2 is = 2 omega2 = 1.2716e-07 + ik_interpolate = 2 is = 3 omega2 = 2.6139e-07 + ik_interpolate = 2 is = 4 omega2 = 6.6753e-07 + ik_interpolate = 2 is = 5 omega2 = 6.6753e-07 + ik_interpolate = 2 is = 6 omega2 = 1.1639e-06 + + ik_interpolate = 3 is = 1 omega2 = 2.7576e-07 + ik_interpolate = 3 is = 2 omega2 = 2.7576e-07 + ik_interpolate = 3 is = 3 omega2 = 6.8475e-07 + ik_interpolate = 3 is = 4 omega2 = 7.8288e-07 + ik_interpolate = 3 is = 5 omega2 = 7.8288e-07 + ik_interpolate = 3 is = 6 omega2 = 9.3288e-07 + + ik_interpolate = 4 is = 1 omega2 = 1.2716e-07 + ik_interpolate = 4 is = 2 omega2 = 1.2716e-07 + ik_interpolate = 4 is = 3 omega2 = 2.6139e-07 + ik_interpolate = 4 is = 4 omega2 = 6.6753e-07 + ik_interpolate = 4 is = 5 omega2 = 6.6753e-07 + ik_interpolate = 4 is = 6 omega2 = 1.1639e-06 + + ik_interpolate = 5 is = 1 omega2 = 1.2716e-07 + ik_interpolate = 5 is = 2 omega2 = 1.2716e-07 + ik_interpolate = 5 is = 3 omega2 = 2.6139e-07 + ik_interpolate = 5 is = 4 omega2 = 6.6753e-07 + ik_interpolate = 5 is = 5 omega2 = 6.6753e-07 + ik_interpolate = 5 is = 6 omega2 = 1.1639e-06 + + ik_interpolate = 6 is = 1 omega2 = 4.1672e-08 + ik_interpolate = 6 is = 2 omega2 = 4.1672e-08 + ik_interpolate = 6 is = 3 omega2 = 3.8945e-07 + ik_interpolate = 6 is = 4 omega2 = 3.8945e-07 + ik_interpolate = 6 is = 5 omega2 = 4.1752e-07 + ik_interpolate = 6 is = 6 omega2 = 8.3202e-07 + + ik_interpolate = 7 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 7 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 7 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 7 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 7 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 7 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 8 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 8 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 8 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 8 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 8 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 8 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 9 is = 1 omega2 = 2.7576e-07 + ik_interpolate = 9 is = 2 omega2 = 2.7576e-07 + ik_interpolate = 9 is = 3 omega2 = 6.8475e-07 + ik_interpolate = 9 is = 4 omega2 = 7.8288e-07 + ik_interpolate = 9 is = 5 omega2 = 7.8288e-07 + ik_interpolate = 9 is = 6 omega2 = 9.3288e-07 + + ik_interpolate = 10 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 10 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 10 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 10 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 10 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 10 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 11 is = 1 omega2 = 5.0488e-08 + ik_interpolate = 11 is = 2 omega2 = 5.0488e-08 + ik_interpolate = 11 is = 3 omega2 = 9.0564e-08 + ik_interpolate = 11 is = 4 omega2 = 4.5378e-07 + ik_interpolate = 11 is = 5 omega2 = 4.5378e-07 + ik_interpolate = 11 is = 6 omega2 = 5.4806e-07 + + ik_interpolate = 12 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 12 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 12 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 12 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 12 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 12 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 13 is = 1 omega2 = 1.2716e-07 + ik_interpolate = 13 is = 2 omega2 = 1.2716e-07 + ik_interpolate = 13 is = 3 omega2 = 2.6139e-07 + ik_interpolate = 13 is = 4 omega2 = 6.6753e-07 + ik_interpolate = 13 is = 5 omega2 = 6.6753e-07 + ik_interpolate = 13 is = 6 omega2 = 1.1639e-06 + + ik_interpolate = 14 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 14 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 14 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 14 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 14 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 14 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 15 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 15 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 15 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 15 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 15 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 15 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 16 is = 1 omega2 = 4.1672e-08 + ik_interpolate = 16 is = 2 omega2 = 4.1672e-08 + ik_interpolate = 16 is = 3 omega2 = 3.8945e-07 + ik_interpolate = 16 is = 4 omega2 = 3.8945e-07 + ik_interpolate = 16 is = 5 omega2 = 4.1752e-07 + ik_interpolate = 16 is = 6 omega2 = 8.3202e-07 + + ik_interpolate = 17 is = 1 omega2 = 1.2716e-07 + ik_interpolate = 17 is = 2 omega2 = 1.2716e-07 + ik_interpolate = 17 is = 3 omega2 = 2.6139e-07 + ik_interpolate = 17 is = 4 omega2 = 6.6753e-07 + ik_interpolate = 17 is = 5 omega2 = 6.6753e-07 + ik_interpolate = 17 is = 6 omega2 = 1.1639e-06 + + ik_interpolate = 18 is = 1 omega2 = 4.1672e-08 + ik_interpolate = 18 is = 2 omega2 = 4.1672e-08 + ik_interpolate = 18 is = 3 omega2 = 3.8945e-07 + ik_interpolate = 18 is = 4 omega2 = 3.8945e-07 + ik_interpolate = 18 is = 5 omega2 = 4.1752e-07 + ik_interpolate = 18 is = 6 omega2 = 8.3202e-07 + + ik_interpolate = 19 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 19 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 19 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 19 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 19 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 19 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 20 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 20 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 20 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 20 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 20 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 20 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 21 is = 1 omega2 = 4.1672e-08 + ik_interpolate = 21 is = 2 omega2 = 4.1672e-08 + ik_interpolate = 21 is = 3 omega2 = 3.8945e-07 + ik_interpolate = 21 is = 4 omega2 = 3.8945e-07 + ik_interpolate = 21 is = 5 omega2 = 4.1752e-07 + ik_interpolate = 21 is = 6 omega2 = 8.3202e-07 + + ik_interpolate = 22 is = 1 omega2 = 1.2716e-07 + ik_interpolate = 22 is = 2 omega2 = 1.2716e-07 + ik_interpolate = 22 is = 3 omega2 = 2.6139e-07 + ik_interpolate = 22 is = 4 omega2 = 6.6753e-07 + ik_interpolate = 22 is = 5 omega2 = 6.6753e-07 + ik_interpolate = 22 is = 6 omega2 = 1.1639e-06 + + ik_interpolate = 23 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 23 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 23 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 23 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 23 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 23 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 24 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 24 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 24 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 24 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 24 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 24 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 25 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 25 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 25 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 25 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 25 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 25 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 26 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 26 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 26 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 26 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 26 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 26 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 27 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 27 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 27 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 27 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 27 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 27 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 28 is = 1 omega2 = 9.1582e-08 + ik_interpolate = 28 is = 2 omega2 = 9.1582e-08 + ik_interpolate = 28 is = 3 omega2 = 3.6355e-07 + ik_interpolate = 28 is = 4 omega2 = 5.2290e-07 + ik_interpolate = 28 is = 5 omega2 = 5.2290e-07 + ik_interpolate = 28 is = 6 omega2 = 7.8664e-07 + + ik_interpolate = 29 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 29 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 29 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 29 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 29 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 29 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 30 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 30 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 30 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 30 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 30 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 30 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 31 is = 1 omega2 = 9.1582e-08 + ik_interpolate = 31 is = 2 omega2 = 9.1582e-08 + ik_interpolate = 31 is = 3 omega2 = 3.6355e-07 + ik_interpolate = 31 is = 4 omega2 = 5.2290e-07 + ik_interpolate = 31 is = 5 omega2 = 5.2290e-07 + ik_interpolate = 31 is = 6 omega2 = 7.8664e-07 + + ik_interpolate = 32 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 32 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 32 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 32 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 32 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 32 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 33 is = 1 omega2 = 2.7576e-07 + ik_interpolate = 33 is = 2 omega2 = 2.7576e-07 + ik_interpolate = 33 is = 3 omega2 = 6.8475e-07 + ik_interpolate = 33 is = 4 omega2 = 7.8288e-07 + ik_interpolate = 33 is = 5 omega2 = 7.8288e-07 + ik_interpolate = 33 is = 6 omega2 = 9.3288e-07 + + ik_interpolate = 34 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 34 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 34 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 34 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 34 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 34 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 35 is = 1 omega2 = 5.0488e-08 + ik_interpolate = 35 is = 2 omega2 = 5.0488e-08 + ik_interpolate = 35 is = 3 omega2 = 9.0564e-08 + ik_interpolate = 35 is = 4 omega2 = 4.5378e-07 + ik_interpolate = 35 is = 5 omega2 = 4.5378e-07 + ik_interpolate = 35 is = 6 omega2 = 5.4806e-07 + + ik_interpolate = 36 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 36 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 36 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 36 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 36 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 36 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 37 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 37 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 37 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 37 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 37 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 37 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 38 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 38 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 38 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 38 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 38 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 38 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 39 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 39 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 39 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 39 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 39 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 39 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 40 is = 1 omega2 = 9.1582e-08 + ik_interpolate = 40 is = 2 omega2 = 9.1582e-08 + ik_interpolate = 40 is = 3 omega2 = 3.6355e-07 + ik_interpolate = 40 is = 4 omega2 = 5.2290e-07 + ik_interpolate = 40 is = 5 omega2 = 5.2290e-07 + ik_interpolate = 40 is = 6 omega2 = 7.8664e-07 + + ik_interpolate = 41 is = 1 omega2 = 5.0488e-08 + ik_interpolate = 41 is = 2 omega2 = 5.0488e-08 + ik_interpolate = 41 is = 3 omega2 = 9.0564e-08 + ik_interpolate = 41 is = 4 omega2 = 4.5378e-07 + ik_interpolate = 41 is = 5 omega2 = 4.5378e-07 + ik_interpolate = 41 is = 6 omega2 = 5.4806e-07 + + ik_interpolate = 42 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 42 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 42 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 42 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 42 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 42 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 43 is = 1 omega2 = 2.7576e-07 + ik_interpolate = 43 is = 2 omega2 = 2.7576e-07 + ik_interpolate = 43 is = 3 omega2 = 6.8475e-07 + ik_interpolate = 43 is = 4 omega2 = 7.8288e-07 + ik_interpolate = 43 is = 5 omega2 = 7.8288e-07 + ik_interpolate = 43 is = 6 omega2 = 9.3288e-07 + + ik_interpolate = 44 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 44 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 44 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 44 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 44 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 44 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 45 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 45 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 45 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 45 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 45 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 45 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 46 is = 1 omega2 = 9.1582e-08 + ik_interpolate = 46 is = 2 omega2 = 9.1582e-08 + ik_interpolate = 46 is = 3 omega2 = 3.6355e-07 + ik_interpolate = 46 is = 4 omega2 = 5.2290e-07 + ik_interpolate = 46 is = 5 omega2 = 5.2290e-07 + ik_interpolate = 46 is = 6 omega2 = 7.8664e-07 + + ik_interpolate = 47 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 47 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 47 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 47 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 47 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 47 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 48 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 48 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 48 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 48 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 48 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 48 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 49 is = 1 omega2 = 1.2716e-07 + ik_interpolate = 49 is = 2 omega2 = 1.2716e-07 + ik_interpolate = 49 is = 3 omega2 = 2.6139e-07 + ik_interpolate = 49 is = 4 omega2 = 6.6753e-07 + ik_interpolate = 49 is = 5 omega2 = 6.6753e-07 + ik_interpolate = 49 is = 6 omega2 = 1.1639e-06 + + ik_interpolate = 50 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 50 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 50 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 50 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 50 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 50 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 51 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 51 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 51 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 51 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 51 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 51 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 52 is = 1 omega2 = 4.1672e-08 + ik_interpolate = 52 is = 2 omega2 = 4.1672e-08 + ik_interpolate = 52 is = 3 omega2 = 3.8945e-07 + ik_interpolate = 52 is = 4 omega2 = 3.8945e-07 + ik_interpolate = 52 is = 5 omega2 = 4.1752e-07 + ik_interpolate = 52 is = 6 omega2 = 8.3202e-07 + + ik_interpolate = 53 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 53 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 53 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 53 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 53 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 53 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 54 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 54 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 54 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 54 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 54 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 54 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 55 is = 1 omega2 = 9.1582e-08 + ik_interpolate = 55 is = 2 omega2 = 9.1582e-08 + ik_interpolate = 55 is = 3 omega2 = 3.6355e-07 + ik_interpolate = 55 is = 4 omega2 = 5.2290e-07 + ik_interpolate = 55 is = 5 omega2 = 5.2290e-07 + ik_interpolate = 55 is = 6 omega2 = 7.8664e-07 + + ik_interpolate = 56 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 56 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 56 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 56 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 56 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 56 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 57 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 57 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 57 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 57 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 57 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 57 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 58 is = 1 omega2 = 9.1582e-08 + ik_interpolate = 58 is = 2 omega2 = 9.1582e-08 + ik_interpolate = 58 is = 3 omega2 = 3.6355e-07 + ik_interpolate = 58 is = 4 omega2 = 5.2290e-07 + ik_interpolate = 58 is = 5 omega2 = 5.2290e-07 + ik_interpolate = 58 is = 6 omega2 = 7.8664e-07 + + ik_interpolate = 59 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 59 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 59 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 59 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 59 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 59 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 60 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 60 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 60 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 60 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 60 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 60 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 61 is = 1 omega2 = 4.1672e-08 + ik_interpolate = 61 is = 2 omega2 = 4.1672e-08 + ik_interpolate = 61 is = 3 omega2 = 3.8945e-07 + ik_interpolate = 61 is = 4 omega2 = 3.8945e-07 + ik_interpolate = 61 is = 5 omega2 = 4.1752e-07 + ik_interpolate = 61 is = 6 omega2 = 8.3202e-07 + + ik_interpolate = 62 is = 1 omega2 = 1.4876e-07 + ik_interpolate = 62 is = 2 omega2 = 1.6454e-07 + ik_interpolate = 62 is = 3 omega2 = 2.9296e-07 + ik_interpolate = 62 is = 4 omega2 = 6.3477e-07 + ik_interpolate = 62 is = 5 omega2 = 7.0810e-07 + ik_interpolate = 62 is = 6 omega2 = 8.4921e-07 + + ik_interpolate = 63 is = 1 omega2 = 8.2020e-08 + ik_interpolate = 63 is = 2 omega2 = 2.4841e-07 + ik_interpolate = 63 is = 3 omega2 = 4.8956e-07 + ik_interpolate = 63 is = 4 omega2 = 5.3904e-07 + ik_interpolate = 63 is = 5 omega2 = 7.3889e-07 + ik_interpolate = 63 is = 6 omega2 = 8.8190e-07 + + ik_interpolate = 64 is = 1 omega2 = 1.2716e-07 + ik_interpolate = 64 is = 2 omega2 = 1.2716e-07 + ik_interpolate = 64 is = 3 omega2 = 2.6139e-07 + ik_interpolate = 64 is = 4 omega2 = 6.6753e-07 + ik_interpolate = 64 is = 5 omega2 = 6.6753e-07 + ik_interpolate = 64 is = 6 omega2 = 1.1639e-06 + + PbTe_scph4-4.scph_bands : SCPH band structure + + Job finished at Mon Nov 20 15:08:36 2017 + diff --git a/example/PbTe/scph.in b/example/PbTe/scph.in new file mode 100644 index 00000000..78575889 --- /dev/null +++ b/example/PbTe/scph.in @@ -0,0 +1,38 @@ +&general + PREFIX = PbTe_scph4-4 + MODE = SCPH + NKD = 2; KD = Pb Te + MASS = 207.2 127.6 + + FCSXML = PbTe_anharm444.xml + + #NONANALYTIC = 0; BORNINFO = PbTe.born + + TMIN = 0; TMAX = 1000; DT = 100 +/ + +&scph + KMESH_SCPH = 4 4 4 + KMESH_INTERPOLATE = 4 4 4 + + SELF_OFFDIAG = 0 + RESTART_SCPH = 0 + + MIXALPHA = 0.1 + MAXITER = 500 + TOL_SCPH = 1.0e-8 +/ + +&cell +12.18875 + 0.0 0.5 0.5 + 0.5 0.0 0.5 + 0.5 0.5 0.0 +/ + +&kpoint + 1 + G 0.0 0.0 0.0 X 0.5 0.5 0.0 21 + X 0.5 0.5 1.0 G 0.0 0.0 0.0 21 + G 0.0 0.0 0.0 L 0.5 0.5 0.5 21 +/ From f9206e2e4b514c894a8f54d5badf1d7b9fa618a4 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 15:14:47 +0900 Subject: [PATCH 68/81] Added dfc2.cpp in the tools directory. --- tools/Makefile | 7 +- tools/dfc2.cpp | 539 +++++++++++++++++++++++++++++++++++++++++++++++++ tools/dfc2.h | 120 +++++++++++ 3 files changed, 664 insertions(+), 2 deletions(-) create mode 100644 tools/dfc2.cpp create mode 100644 tools/dfc2.h diff --git a/tools/Makefile b/tools/Makefile index b944151c..1aa70377 100644 --- a/tools/Makefile +++ b/tools/Makefile @@ -23,9 +23,9 @@ INCLUDE = -I../include -I$(HOME)/include .cpp.o: ${CXX} ${CXXFLAGS} ${INCLUDE} -c $< -PROG = analyze_phonons qe2alm +PROG = analyze_phonons qe2alm dfc2 -CXXSRC = analyze_phonons.cpp qe2alm.cpp +CXXSRC = analyze_phonons.cpp qe2alm.cpp dfc2.cpp OBJS= ${CXXSRC:.cpp=.o} @@ -39,6 +39,9 @@ analyze_phonons: analyze_phonons.o qe2alm: qe2alm.o ${CXX} ${CXXFLAGS} -o $@ $< +dfc2: dfc2.o + ${CXX} ${CXXFLAGS} -o $@ $< + clean: rm -f ${OBJS} diff --git a/tools/dfc2.cpp b/tools/dfc2.cpp new file mode 100644 index 00000000..cde44689 --- /dev/null +++ b/tools/dfc2.cpp @@ -0,0 +1,539 @@ +/* + dfc2.cpp + +Copyright (c) 2016 Terumasa Tadano + +This file is distributed under the terms of the MIT license. +Please see the file 'LICENCE.txt' in the root directory +or http://opensource.org/licenses/mit-license.php for information. +*/ + +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +#include "memory.h" +#include "xml_parser.h" +#include "dfc2.h" +#include "constants.h" +#include "mathfunctions.h" + +using namespace std; + +int main() +{ + cout << " DFC2 -- a generator of renormalized harmonic FCs from SCPH outputs." << endl; + cout << " XML file containing original FC2 : "; + cin >> original_xml; + cout << " Output xml filename with anharmonic correction : "; + cin >> new_xml; + cout << " FC2 correction file from SCPH calculation : "; + cin >> file_fc2_correction; + cout << " Target temperature : "; + cin >> temp; + + // Load original harmonic force constants and structure data of the supercell + load_fc2_xml(original_xml); + + // Load anharmonic correction and structure data of the primitive lattice + load_delta_fc2(file_fc2_correction, temp); + + // Initialize new fc2 by the original values + fc2_new.clear(); + copy(fc2_orig.begin(), fc2_orig.end(), back_inserter(fc2_new)); + + // Add delta_fc2 to fc2_new + calculate_new_fc2(fc2_orig, delta_fc2, fc2_new); + + write_new_xml(fc2_new, new_xml); + + cout << endl << " New XML file " << new_xml << " was created successfully." << endl; + + deallocate(xr_s); + deallocate(kd); + deallocate(kd_symbol); + deallocate(map_p2s); + deallocate(map_s2p); + deallocate(xr_p); + deallocate(kd_p); +} + + +void load_fc2_xml(const std::string file_in) +{ + int i; + using namespace boost::property_tree; + + ptree pt; + int atm1, atm2, xyz1, xyz2, cell_s; + stringstream ss1, ss2; + FcsClassExtent fcext_tmp; + + map dict_atomic_kind; + + try { + read_xml(file_in, pt); + } + catch (exception &e) { + cout << "Cannot open file " + file_in << endl; + exit(EXIT_FAILURE); + } + + nat = boost::lexical_cast( + get_value_from_xml(pt, + "Data.Structure.NumberOfAtoms")); + nkd = boost::lexical_cast( + get_value_from_xml(pt, + "Data.Structure.NumberOfElements")); + + ntran = boost::lexical_cast( + get_value_from_xml(pt, + "Data.Symmetry.NumberOfTranslations")); + + natmin = nat / ntran; + + for (i = 0; i < 3; ++i) { + ss1.str(""); + ss1.clear(); + ss1 << get_value_from_xml(pt, + "Data.Structure.LatticeVector.a" + + boost::lexical_cast(i + 1)); + ss1 >> lavec_s[0][i] >> lavec_s[1][i] >> lavec_s[2][i]; + } + + // Parse atomic elements and coordinates + + allocate(xr_s, nat, 3); + allocate(kd, nat); + allocate(kd_symbol, nkd); + + i = 0; + + BOOST_FOREACH(const ptree::value_type& child_, pt.get_child("Data.Structure.AtomicElements")) { + const ptree &child = child_.second; + const unsigned int icount_kd = child.get(".number"); + dict_atomic_kind[boost::lexical_cast(child_.second.data())] = icount_kd - 1; + kd_symbol[i++] = boost::lexical_cast(child_.second.data()); + } + + unsigned int index; + + BOOST_FOREACH(const ptree::value_type& child_, pt.get_child("Data.Structure.Position")) { + const ptree &child = child_.second; + const string str_index = child.get(".index"); + const string str_element = child.get(".element"); + + ss1.str(""); + ss1.clear(); + ss1 << child.data(); + + index = boost::lexical_cast(str_index) - 1; + + if (index >= nat) { + cout << "index is out of range" << endl; + exit(EXIT_FAILURE); + } + + kd[index] = dict_atomic_kind[str_element]; + ss1 >> xr_s[index][0] >> xr_s[index][1] >> xr_s[index][2]; + } + + dict_atomic_kind.clear(); + + // Parse mapping information + + allocate(map_p2s, natmin, ntran); + allocate(map_s2p, nat); + + unsigned int tran, atom_p, atom_s; + + BOOST_FOREACH(const ptree::value_type& child_, pt.get_child("Data.Symmetry.Translations")) { + const ptree &child = child_.second; + const string str_tran = child.get(".tran"); + const string str_atom = child.get(".atom"); + + tran = boost::lexical_cast(str_tran) - 1; + atom_p = boost::lexical_cast(str_atom) - 1; + atom_s = boost::lexical_cast(child.data()) - 1; + + if (tran >= ntran || atom_p >= natmin || atom_s >= nat) { + cout << "index is out of range" << endl; + exit(EXIT_FAILURE); + } + + map_p2s[atom_p][tran] = atom_s; + map_s2p[atom_s].atom_num = atom_p; + map_s2p[atom_s].tran_num = tran; + } + + + BOOST_FOREACH(const ptree::value_type& child_, pt.get_child("Data.ForceConstants.HARMONIC")) { + const ptree &child = child_.second; + const string str_p1 = child.get(".pair1"); + const string str_p2 = child.get(".pair2"); + + ss1.str(""); + ss2.str(""); + ss1.clear(); + ss2.clear(); + + ss1 << str_p1; + ss2 << str_p2; + + ss1 >> atm1 >> xyz1; + ss2 >> atm2 >> xyz2 >> cell_s; + + fcext_tmp.atm1 = atm1 - 1; + fcext_tmp.xyz1 = xyz1 - 1; + fcext_tmp.atm2 = atm2 - 1; + fcext_tmp.xyz2 = xyz2 - 1; + fcext_tmp.cell_s = cell_s - 1; + fcext_tmp.fcs_val = boost::lexical_cast(child.data()); + + fc2_orig.push_back(fcext_tmp); + } +} + + +void load_delta_fc2(const std::string file_in, const double temp) +{ + int i; + ifstream ifs_in; + stringstream ss; + + // Restart + ifs_in.open(file_in.c_str(), ios::in); + if (!ifs_in) { + cout << "Could not open " + file_in << endl; + exit(EXIT_FAILURE); + } + + // Check the consistency + + string line_tmp, str_tmp; + vector str_vec; + + int sx, sy, sz; + int atm1, atm2, xyz1, xyz2; + double dfc2_tmp; + bool found_tag = false; + + // Get lattice vectors + for (i = 0; i < 3; ++i) { + ifs_in >> lavec_p[0][i] >> lavec_p[1][i] >> lavec_p[2][i]; + } + recips(lavec_p, rlavec_p); + + ifs_in >> nat_p >> nkd_p; + ifs_in.ignore(); + getline(ifs_in, line_tmp); + + allocate(xr_p, nat_p, 3); + allocate(kd_p, nat_p); + for (i = 0; i < nat_p; ++i) { + ifs_in >> xr_p[i][0] >> xr_p[i][1] >> xr_p[i][2] >> kd_p[i]; + } + ifs_in.ignore(); + + while (getline(ifs_in, line_tmp)) { + if (line_tmp[0] == '#') { + boost::split(str_vec, line_tmp, boost::is_space()); + if (abs(boost::lexical_cast(str_vec[3]) - temp) < eps) { + found_tag = true; + break; + } + } + } + if (!found_tag) { + cout << "Could not find the # Temp tag for the target temperature" << endl; + exit(EXIT_FAILURE); + } + + delta_fc2.clear(); + + while (getline(ifs_in, line_tmp)) { + + if (line_tmp[0] == '#') break; + + if (!line_tmp.empty()) { + stringstream ss1; + + ss1 << line_tmp; + ss1 >> sx >> sy >> sz >> atm1 >> xyz1 >> atm2 >> xyz2 >> dfc2_tmp; + + delta_fc2.push_back(DeltaFcs(sx, sy, sz, atm1, xyz1, atm2, xyz2, dfc2_tmp)); + } + + } + + ifs_in.close(); +} + + +void calculate_new_fc2(std::vector fc2_in, + std::vector delta_fc2, + std::vector &fc2_out) +{ + int i, j, k; + int ix, iy, iz; + int icell; + double **xshift_s; + + allocate(xshift_s, 27, 3); + + for (i = 0; i < 3; ++i) xshift_s[0][i] = 0.0; + + icell = 0; + + for (ix = -1; ix <= 1; ++ix) { + for (iy = -1; iy <= 1; ++iy) { + for (iz = -1; iz <= 1; ++iz) { + if (ix == 0 && iy == 0 && iz == 0) continue; + + ++icell; + + xshift_s[icell][0] = static_cast(ix); + xshift_s[icell][1] = static_cast(iy); + xshift_s[icell][2] = static_cast(iz); + } + } + } + + double mat_convert[3][3]; + + + for (i = 0; i < 3; ++i) { + for (j = 0; j < 3; ++j) { + mat_convert[i][j] = 0.0; + for (k = 0; k < 3; ++k) { + mat_convert[i][j] += rlavec_p[i][k] * lavec_s[k][j] / (2.0 * pi); + } + + mat_convert[i][j] = static_cast(nint(mat_convert[i][j])); + } + } + + // + // cout << "lavec super:" << endl; + // for (i = 0; i < 3; ++i) { + // for (j = 0; j < 3; ++j) { + // cout << setw(15) << lavec_s[i][j]; + // } + // cout << endl; + // } + // cout << endl; + // + // cout << "lavec primitive:" << endl; + // for (i = 0; i < 3; ++i) { + // for (j = 0; j < 3; ++j) { + // cout << setw(15) << lavec_p[i][j]; + // } + // cout << endl; + // } + // cout << endl; + // + // + // cout << "Mat convert:" << endl; + // for (i = 0; i < 3; ++i) { + // for (j = 0; j < 3; ++j) { + // cout << setw(15) << mat_convert[i][j]; + // } + // cout << endl; + // } + // cout << endl; + + double vec[3]; + + int icount = 0; + + vector arr_tmp; + vector fc2_data; + + fc2_data.clear(); + + for (auto it = fc2_in.cbegin(); it != fc2_in.cend(); ++it) { + + arr_tmp.clear(); + + for (i = 0; i < 3; ++i) { + vec[i] = xr_s[(*it).atm2][i] + xshift_s[(*it).cell_s][i] + - xr_s[map_p2s[map_s2p[(*it).atm2].atom_num][0]][i]; + } + + rotvec(vec, vec, mat_convert); + + arr_tmp.push_back((*it).atm1); + arr_tmp.push_back((*it).xyz1); + arr_tmp.push_back(map_s2p[(*it).atm2].atom_num); + arr_tmp.push_back((*it).xyz2); + for (i = 0; i < 3; ++i) arr_tmp.push_back(nint(vec[i])); + + fc2_data.push_back(FcsTrans(arr_tmp, icount)); + ++icount; + } + + std::sort(fc2_data.begin(), fc2_data.end()); + + vector::iterator iter_found; + int index_tmp = 0; + + + for (auto it = delta_fc2.begin(); it != delta_fc2.end(); ++it) { + + if (abs((*it).dfc2) > eps10) { + arr_tmp.clear(); + arr_tmp.push_back((*it).atm1); + arr_tmp.push_back((*it).xyz1); + arr_tmp.push_back((*it).atm2); + arr_tmp.push_back((*it).xyz2); + arr_tmp.push_back((*it).sx); + arr_tmp.push_back((*it).sy); + arr_tmp.push_back((*it).sz); + + iter_found = lower_bound(fc2_data.begin(), fc2_data.end(), FcsTrans(arr_tmp, index_tmp)); + + if (iter_found != fc2_data.end() && arr_tmp == (*iter_found).arr) { + fc2_new[(*iter_found).fcs_index].fcs_val += (*it).dfc2; + } else { + cout << "Warning: The following force constant doesn't exist in the original file:" << endl; + cout << setw(5) << (*it).sx << setw(5) << (*it).sy << setw(5) << (*it).sz; + cout << setw(5) << (*it).atm1 << setw(5) << (*it).xyz1; + cout << setw(5) << (*it).atm2 << setw(5) << (*it).xyz2; + cout << setw(15) << (*it).dfc2 << endl; + } + } + ++index_tmp; + + } +} + + +void recips(double vec[3][3], double inverse[3][3]) +{ + double det; + det = vec[0][0] * vec[1][1] * vec[2][2] + + vec[1][0] * vec[2][1] * vec[0][2] + + vec[2][0] * vec[0][1] * vec[1][2] + - vec[0][0] * vec[2][1] * vec[1][2] + - vec[2][0] * vec[1][1] * vec[0][2] + - vec[1][0] * vec[0][1] * vec[2][2]; + + if (abs(det) < eps12) { + cout << "Lattice vector is singular" << endl; + exit(EXIT_FAILURE); + } + + double factor = 2.0 * pi / det; + + inverse[0][0] = (vec[1][1] * vec[2][2] - vec[1][2] * vec[2][1]) * factor; + inverse[0][1] = (vec[0][2] * vec[2][1] - vec[0][1] * vec[2][2]) * factor; + inverse[0][2] = (vec[0][1] * vec[1][2] - vec[0][2] * vec[1][1]) * factor; + + inverse[1][0] = (vec[1][2] * vec[2][0] - vec[1][0] * vec[2][2]) * factor; + inverse[1][1] = (vec[0][0] * vec[2][2] - vec[0][2] * vec[2][0]) * factor; + inverse[1][2] = (vec[0][2] * vec[1][0] - vec[0][0] * vec[1][2]) * factor; + + inverse[2][0] = (vec[1][0] * vec[2][1] - vec[1][1] * vec[2][0]) * factor; + inverse[2][1] = (vec[0][1] * vec[2][0] - vec[0][0] * vec[2][1]) * factor; + inverse[2][2] = (vec[0][0] * vec[1][1] - vec[0][1] * vec[1][0]) * factor; +} + + +void write_new_xml(const std::vector fc2_in, + const std::string xml_out) +{ + // Write to XML file + + int i, j; + using boost::property_tree::ptree; + + ptree pt; + string str_pos[3], str_tmp; + + str_tmp.clear(); + + pt.put("Data.OriginalFC2", original_xml); + pt.put("Data.SCPH_file", file_fc2_correction); + pt.put("Data.SCPH_Temperature", double2string(temp, 5)); + pt.put("Data.Structure.NumberOfAtoms", nat); + pt.put("Data.Structure.NumberOfElements", nkd); + + for (i = 0; i < nkd; ++i) { + ptree &child = pt.add("Data.Structure.AtomicElements.element", kd_symbol[i]); + child.put(".number", i + 1); + } + + for (i = 0; i < 3; ++i) { + str_pos[i].clear(); + for (j = 0; j < 3; ++j) { + str_pos[i] += " " + double2string(lavec_s[j][i]); + } + } + pt.put("Data.Structure.LatticeVector", ""); + pt.put("Data.Structure.LatticeVector.a1", str_pos[0]); + pt.put("Data.Structure.LatticeVector.a2", str_pos[1]); + pt.put("Data.Structure.LatticeVector.a3", str_pos[2]); + + pt.put("Data.Structure.Position", ""); + + for (i = 0; i < nat; ++i) { + str_tmp.clear(); + for (j = 0; j < 3; ++j) str_tmp += " " + double2string(xr_s[i][j]); + ptree &child = pt.add("Data.Structure.Position.pos", str_tmp); + child.put(".index", i + 1); + child.put(".element", kd_symbol[kd[i]]); + } + + pt.put("Data.Symmetry.NumberOfTranslations", ntran); + for (i = 0; i < ntran; ++i) { + for (j = 0; j < natmin; ++j) { + ptree &child = pt.add("Data.Symmetry.Translations.map", map_p2s[j][i] + 1); + child.put(".tran", i + 1); + child.put(".atom", j + 1); + } + } + + + pt.put("Data.ForceConstants", ""); + str_tmp.clear(); + + for (auto it = fc2_in.begin(); it != fc2_in.end(); ++it) { + ptree &child = pt.add("Data.ForceConstants.HARMONIC.FC2", double2string((*it).fcs_val)); + + child.put(".pair1", boost::lexical_cast((*it).atm1 + 1) + + " " + boost::lexical_cast((*it).xyz1 + 1)); + child.put(".pair2", boost::lexical_cast((*it).atm2 + 1) + + " " + boost::lexical_cast((*it).xyz2 + 1) + + " " + boost::lexical_cast((*it).cell_s + 1)); + } + + using namespace boost::property_tree::xml_parser; + const int indent = 2; + +#if BOOST_VERSION >= 105600 + write_xml(xml_out, pt, std::locale(), + xml_writer_make_settings(' ', indent, widen("utf-8"))); +#else + write_xml(xml_out, pt, std::locale(), + xml_writer_make_settings(' ', indent, widen("utf-8"))); +#endif +} + + +string double2string(const double d, const int nprec) +{ + std::string rt; + std::stringstream ss; + + ss << std::scientific << std::setprecision(nprec) << d; + ss >> rt; + return rt; +} diff --git a/tools/dfc2.h b/tools/dfc2.h new file mode 100644 index 00000000..d500ef97 --- /dev/null +++ b/tools/dfc2.h @@ -0,0 +1,120 @@ +/* +dfc2.h + +Copyright (c) 2016 Terumasa Tadano + +This file is distributed under the terms of the MIT license. +Please see the file 'LICENCE.txt' in the root directory +or http://opensource.org/licenses/mit-license.php for information. +*/ + + +#pragma once + +#include +#include +#include +#include + +class Maps +{ +public: + unsigned int atom_num; + unsigned int tran_num; +}; + + +class FcsClassExtent +{ +public: + unsigned int atm1, atm2; + unsigned int xyz1, xyz2; + unsigned int cell_s; + double fcs_val; + + FcsClassExtent() {}; + + FcsClassExtent(const FcsClassExtent &obj) + { + atm1 = obj.atm1; + atm2 = obj.atm2; + xyz1 = obj.xyz1; + xyz2 = obj.xyz2; + cell_s = obj.cell_s; + fcs_val = obj.fcs_val; + } +}; + +class DeltaFcs +{ +public: + int sx, sy, sz; + int atm1, xyz1; + int atm2, xyz2; + double dfc2; + + DeltaFcs(const int sx, const int sy, const int sz, + const int atm1, const int xyz1, + const int atm2, const int xyz2, + const double dfc2) : + sx(sx), sy(sy), sz(sz), + atm1(atm1), xyz1(xyz1), + atm2(atm2), xyz2(xyz2), + dfc2(dfc2) {}; +}; + +class FcsTrans +{ +public: + int fcs_index; + std::vector arr; + + FcsTrans(const std::vector &arr_in, const int index_in) + { + std::copy(arr_in.begin(), arr_in.end(), std::back_inserter(arr)); + fcs_index = index_in; + } + + bool operator==(const FcsTrans &obj) const + { + return arr == obj.arr; + } + + bool operator<(const FcsTrans &obj) const + { + return std::lexicographical_compare(arr.begin(), arr.end(), + obj.arr.begin(), obj.arr.end()); + } +}; + + +std::string original_xml, new_xml; +std::string file_fc2_correction; + +unsigned int nat, nkd, ntran, natmin; +unsigned int nat_p, nkd_p, natmin_p; +unsigned int *kd, *kd_p; + +std::string *kd_symbol; + +double temp; +double lavec_s[3][3], lavec_p[3][3]; +double rlavec_p[3][3]; +double **xr_s, **xr_p; + +void load_fc2_xml(const std::string); +void load_delta_fc2(const std::string, const double); +void calculate_new_fc2(std::vector, + std::vector, + std::vector &); +void recips(double [3][3], double [3][3]); +void write_new_xml(const std::vector, + const std::string); +std::string double2string(const double, const int nprec = 15); + + +unsigned int **map_p2s; +Maps *map_s2p; + +std::vector fc2_orig, fc2_new; +std::vector delta_fc2; From cbb148effb5c379a68f7dac07c7bc7de9234a0a1 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 15:35:35 +0900 Subject: [PATCH 69/81] Stop the job if NONANALYTIC=3 and MODE = SCPH is used at the same time --- anphon/parsephon.cpp | 14 ++++++++++---- 1 file changed, 10 insertions(+), 4 deletions(-) diff --git a/anphon/parsephon.cpp b/anphon/parsephon.cpp index 5cc48154..43f963d7 100644 --- a/anphon/parsephon.cpp +++ b/anphon/parsephon.cpp @@ -270,6 +270,12 @@ void Input::parse_general_vars() if (nonanalytic > 3) { error->exit("parse_general_vars", "NONANALYTIC-tag can take 0, 1, 2, or 3."); } + if (nonanalytic == 3) { + if (mode == "SCPH") { + error->exit("parse_general_vars", + "Sorry. NONANALYTIC=3 is not supported for MODE = SCPH."); + } + } // Copy the values to appropriate classes. @@ -706,7 +712,7 @@ void Input::parse_cell_parameter() line_wo_comment = line.substr(0, pos_first_comment_tag); } - boost::trim_if(line_wo_comment, boost::is_any_of("\t ")); + boost::trim_if(line_wo_comment, boost::is_any_of("\t\r\n ")); if (line_wo_comment.empty()) continue; if (is_endof_entry(line_wo_comment)) break; @@ -726,7 +732,7 @@ void Input::parse_cell_parameter() line_wo_comment = line.substr(0, pos_first_comment_tag); } - boost::trim_if(line_wo_comment, boost::is_any_of("\t ")); + boost::trim_if(line_wo_comment, boost::is_any_of("\t\r\n ")); if (line_wo_comment.empty()) continue; if (is_endof_entry(line_wo_comment)) break; @@ -800,7 +806,7 @@ void Input::parse_kpoints() line_wo_comment = line.substr(0, pos_first_comment_tag); } - boost::trim_if(line_wo_comment, boost::is_any_of("\t ")); + boost::trim_if(line_wo_comment, boost::is_any_of("\t\r\n ")); if (line_wo_comment.empty()) continue; if (is_endof_entry(line_wo_comment)) break; @@ -820,7 +826,7 @@ void Input::parse_kpoints() line_wo_comment = line.substr(0, pos_first_comment_tag); } - boost::trim_if(line_wo_comment, boost::is_any_of("\t ")); + boost::trim_if(line_wo_comment, boost::is_any_of("\t\r\n ")); if (line_wo_comment.empty()) continue; if (is_endof_entry(line_wo_comment)) break; From 637bf819f7750884c98faaa87aa1bb0bff38d7b2 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 15:37:05 +0900 Subject: [PATCH 70/81] Added descriptions of the SCPH mode in the docs --- docs/source/formalism/formalism_anphon.rst | 1 + docs/source/install.rst | 23 ++++++++++++++++++---- docs/source/output.rst | 17 +++++++++++++++- 3 files changed, 36 insertions(+), 5 deletions(-) diff --git a/docs/source/formalism/formalism_anphon.rst b/docs/source/formalism/formalism_anphon.rst index 536cc9d7..763eba10 100644 --- a/docs/source/formalism/formalism_anphon.rst +++ b/docs/source/formalism/formalism_anphon.rst @@ -385,6 +385,7 @@ for numerical evaluations of Brillouin zone integration containing :math:`\delta When the tetrahedron method is used, the ``EPSILON``-tag is neglected. We recommend using the tetrahedron method whenever possible. +.. _formalism_SCPH: Self-consistent phonon (SCPH) calculation ----------------------------------------- diff --git a/docs/source/install.rst b/docs/source/install.rst index 94b8c209..a370e19e 100644 --- a/docs/source/install.rst +++ b/docs/source/install.rst @@ -11,6 +11,8 @@ Mandatory requirements * LAPACK library * MPI library (Either OpenMPI, MPICH2, or IntelMPI) * `Boost C++ library `_ +* FFTW library +* `Eigen3 library `_ In addition to the above requirements, users have to get and install a first-principles package (such as VASP_, Wien2k_, QUANTUM-ESPRESSO_, or xTAPP_) or another force field package (such as @@ -42,7 +44,7 @@ How to install .. highlight:: bash -0. Install the LAPACK, MPI, and Boost C++ libraries. +0. Install the LAPACK, MPI, FFTW, Boost C++, and Eigen3 libraries. To install the Boost C++ library, please download a source file from the `webpage `_ and unpack the file. Then, copy the 'boost' subdirectory to the include folder in the home directory (or anywhere you like). @@ -57,9 +59,18 @@ How to install $ ln -s ../etc/boost_x_yy_z/boost . In this example, we made a symbolic link to the 'boost' subdirectory in ``$HOME/include``. - Instead of installing from source, you can install the Boost library with `Homebrew `_ on Mac OSX. + In the same way, please install the Eigen3 include files as follows:: + + $ cd + $ mkdir etc; cd etc + (Download a source file and mv it to ~/etc) + $ tar xvf eigen-eigen-*.tar.bz2 (* is an array of letters and digits) + $ cd ../ + $ cd include + $ ln -s ../etc/eigen-eigen-*/Eigen . + 1. Download the package of ALAMODE from the download page or clone from the git repository. 2. Change directory to the location of the file and untar the file as follows:: @@ -76,6 +87,10 @@ How to install * docs/ : Source files for making documents * example/ : Example files + +.. highlight:: makefile + + 3. Edit the Makefiles In directories alm/ and anphon/, we provide sample Makefiles for Linux (with Intel compiler) and Mac OSX (with gcc). @@ -84,7 +99,7 @@ How to install Here's a typical setting for Linux with Intel compiler:: CXX = icpc - CXXFLAGS = -O2 -xHOST -openmp + CXXFLAGS = -O2 -xHOST -openmp -std=c++11 INCLUDE = -I../include -I$(HOME)/include CXXL = ${CXX} @@ -94,7 +109,7 @@ How to install LIBS = ${LAPACK} To enable OpenMP parallelization, please add the ``-openmp`` (Intel) or ``-fopenmp`` (gcc) option in ``CXXFLAGS``. - In addition, the directory containing the boost/ subdirectory must be given in ``INCLUDE``. + In addition, the directory containing the boost/ and Eigen/ subdirectories must be given in ``INCLUDE``. 4. Make executables by ``make`` command. diff --git a/docs/source/output.rst b/docs/source/output.rst index d5e86ff1..faaa9a8d 100644 --- a/docs/source/output.rst +++ b/docs/source/output.rst @@ -128,7 +128,7 @@ Output files of anphon Lattice thermal conductivity tensor. Created when ``MODE = RTA``. - * ``PREFIX``.kl_spec +* ``PREFIX``.kl_spec Spectra of lattice thermal conductivity. Only diagonal components will be saved. Created when ``MODE = RTA`` and ``KAPPA_SPEC = 1``. @@ -138,3 +138,18 @@ Output files of anphon Phonon selfenergy due to isotope scatterings calculated by the Tamura's formula. Created when ``MODE = RTA`` and ``ISOTOPE = 2``. +```` + +* ``PREFIX``.scph_dymat + + Anharmonic dynamical matrix calculated on the :math:`k` grid defined by the ``KMESH_INTERPOLATE`` tag. + This file is used to restart the SCPH calculation. + +* ``PREFIX``.scph_bands + + Anharmonic phonon dispersion curves. The format is same as the ``PREFIX``.bands. + +* ``PREFIX``.scph_fc2_correction + + This file contains :math:`\Delta D(\boldsymbol{q}) = D_{\mathrm{SCPH}}(\boldsymbol{q}) - D_{\mathrm{Harmonic}}(\boldsymbol{q})`. + For the definition, see the :ref:`formalism of the SCPH calculation `. From a0beacb57a85db87950d980f5faa9fcfcd652605 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 15:37:50 +0900 Subject: [PATCH 71/81] Added -std=c++11 option in the Makefiles --- alm/Makefile.linux | 2 +- alm/Makefile.osx | 2 +- anphon/Makefile.linux | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/alm/Makefile.linux b/alm/Makefile.linux index 71943ddf..fd27bbd3 100644 --- a/alm/Makefile.linux +++ b/alm/Makefile.linux @@ -6,7 +6,7 @@ #----------------------------------------------- CXX = icpc -CXXFLAGS = -O2 -xHOST -openmp +CXXFLAGS = -O2 -xHOST -openmp -std=c++11 INCLUDE = -I../include CXXL = ${CXX} diff --git a/alm/Makefile.osx b/alm/Makefile.osx index 75862e7a..70dd5e22 100644 --- a/alm/Makefile.osx +++ b/alm/Makefile.osx @@ -8,7 +8,7 @@ # Use gcc >= 4.8 to use OpenMP # OpenMP-enabled gcc can be installed via homebrew CXX = g++-7 -CXXFLAGS = -O2 -fopenmp +CXXFLAGS = -O2 -fopenmp -std=c++11 INCLUDE = -I../include CXXL = ${CXX} diff --git a/anphon/Makefile.linux b/anphon/Makefile.linux index 5fe8236c..20c729aa 100644 --- a/anphon/Makefile.linux +++ b/anphon/Makefile.linux @@ -6,7 +6,7 @@ #----------------------------------------------- MPICXX = mpicxx -CXXFLAGS = -O3 -xHOST -openmp +CXXFLAGS = -O3 -xHOST -openmp -std=c++11 INCLUDE = -I../include LINKER = ${MPICXX} From bfe448a08e6add8a27dcafc54704137047e501a8 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 15:38:07 +0900 Subject: [PATCH 72/81] Changed the version number --- include/version.h | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/include/version.h b/include/version.h index 07aa7adf..cae9d288 100644 --- a/include/version.h +++ b/include/version.h @@ -12,4 +12,4 @@ #include -static const std::string ALAMODE_VERSION = "1.0.0 RC"; +static const std::string ALAMODE_VERSION = "1.0.0"; From 567923f034db7d8957e1fa0169a9bad52558226e Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 16:11:32 +0900 Subject: [PATCH 73/81] Clean up the code --- alm/alamode.cpp | 3 +- alm/constraint.cpp | 24 +++++----- alm/error.cpp | 9 ++-- alm/fcs.cpp | 8 +++- alm/files.cpp | 4 +- alm/fitting.cpp | 4 +- alm/input.cpp | 12 +++-- alm/interaction.cpp | 16 ++++--- alm/main.cpp | 1 - alm/memory.cpp | 9 ++-- alm/patterndisp.cpp | 27 ++++++------ alm/symmetry.cpp | 21 +++++---- alm/system.cpp | 44 ++++++++++--------- alm/timer.cpp | 5 ++- alm/writes.cpp | 94 +++++++++++++++++++++------------------- anphon/dynamical.cpp | 12 ++--- anphon/parsephon.cpp | 14 +++--- anphon/selfenergy.cpp | 2 +- anphon/write_phonons.cpp | 4 +- 19 files changed, 169 insertions(+), 144 deletions(-) diff --git a/alm/alamode.cpp b/alm/alamode.cpp index 1f7dcb70..46244c24 100644 --- a/alm/alamode.cpp +++ b/alm/alamode.cpp @@ -70,7 +70,7 @@ ALM::ALM(int narg, char **arg) finalize(); - std::cout << std::endl << " Job finished at " + std::cout << std::endl << " Job finished at " << timer->DateAndTime() << std::endl; } @@ -116,4 +116,3 @@ void ALM::finalize() delete writes; delete memory; } - diff --git a/alm/constraint.cpp b/alm/constraint.cpp index d153f1b4..85195e5b 100644 --- a/alm/constraint.cpp +++ b/alm/constraint.cpp @@ -28,7 +28,9 @@ using namespace ALM_NS; -Constraint::Constraint(ALM *alm) : Pointers(alm) {} +Constraint::Constraint(ALM *alm) : Pointers(alm) +{ +} Constraint::~Constraint() { @@ -559,7 +561,7 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou double *arr_constraint; bool has_constraint_from_symm = false; std::set list_found; - std::vector > const_mat; + std::vector> const_mat; for (isym = 0; isym < symmetry->nsym; ++isym) { if (symmetry->sym_available[isym]) continue; @@ -616,7 +618,7 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou std::set::iterator iter_found; std::vector const_now_omp; - std::vector > const_omp; + std::vector> const_omp; memory->allocate(ind, order + 2); memory->allocate(atm_index, order + 2); @@ -682,7 +684,7 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou // Merge vectors #pragma omp critical { - for (std::vector >::iterator it = const_omp.begin(); + for (std::vector>::iterator it = const_omp.begin(); it != const_omp.end(); ++it) { const_mat.push_back(*it); } @@ -699,7 +701,7 @@ void Constraint::constraint_from_symmetry(std::vector *const_ou } // close openmp region memory->allocate(arr_constraint, nparams); - for (std::vector >::reverse_iterator it = const_mat.rbegin(); + for (std::vector>::reverse_iterator it = const_mat.rbegin(); it != const_mat.rend(); ++it) { for (i = 0; i < (*it).size(); ++i) { arr_constraint[i] = (*it)[i]; @@ -752,11 +754,11 @@ void Constraint::translational_invariance() std::vector intlist, data; std::set list_found; std::set::iterator iter_found; - std::vector > data_vec; + std::vector> data_vec; std::vector list_vec; std::vector::iterator iter_vec; std::vector const_now; - std::vector > const_mat; + std::vector> const_mat; std::cout << " Generating constraints for translational invariance ..." << std::endl; @@ -888,7 +890,7 @@ void Constraint::translational_invariance() memory->allocate(intarr_omp, order + 2); memory->allocate(intarr_copy_omp, order + 2); - std::vector > const_omp; + std::vector> const_omp; std::vector data_omp; std::vector const_now_omp; @@ -953,7 +955,7 @@ void Constraint::translational_invariance() // Merge vectors #pragma omp critical { - for (std::vector >::iterator it = const_omp.begin(); + for (std::vector>::iterator it = const_omp.begin(); it != const_omp.end(); ++it) { const_mat.push_back(*it); } @@ -983,7 +985,7 @@ void Constraint::translational_invariance() // Copy to constraint class const_translation[order].clear(); - for (std::vector >::reverse_iterator it = const_mat.rbegin(); + for (std::vector>::reverse_iterator it = const_mat.rbegin(); it != const_mat.rend(); ++it) { for (i = 0; i < (*it).size(); ++i) { arr_constraint[i] = static_cast((*it)[i]); @@ -1047,7 +1049,7 @@ void Constraint::rotational_invariance() CombinationWithRepetition g; std::vector atom_tmp; - std::vector > cell_dummy; + std::vector> cell_dummy; std::set::iterator iter_cluster; setup_rotation_axis(valid_rotation_axis); diff --git a/alm/error.cpp b/alm/error.cpp index a5b444b0..40988a94 100644 --- a/alm/error.cpp +++ b/alm/error.cpp @@ -15,9 +15,13 @@ using namespace ALM_NS; -Error::Error(ALM *alm): Pointers(alm) {} +Error::Error(ALM *alm): Pointers(alm) +{ +} -Error::~Error() {} +Error::~Error() +{ +} void Error::warn(const char *file, const char *message) { @@ -41,4 +45,3 @@ void Error::exit(const char *file, const char *message, const char *info) std::cout << " ERROR in " << file << " MESSAGE: " << message << info << std::endl; std::exit(EXIT_FAILURE); } - diff --git a/alm/fcs.cpp b/alm/fcs.cpp index a1713dbe..b49fa6cb 100644 --- a/alm/fcs.cpp +++ b/alm/fcs.cpp @@ -26,9 +26,13 @@ using namespace ALM_NS; -Fcs::Fcs(ALM *alm) : Pointers(alm) {}; +Fcs::Fcs(ALM *alm) : Pointers(alm) +{ +}; -Fcs::~Fcs() {}; +Fcs::~Fcs() +{ +}; void Fcs::init() { diff --git a/alm/files.cpp b/alm/files.cpp index 0749dcfd..1afd6627 100644 --- a/alm/files.cpp +++ b/alm/files.cpp @@ -17,7 +17,9 @@ using namespace ALM_NS; -Files::Files(ALM *alm): Pointers(alm) {} +Files::Files(ALM *alm): Pointers(alm) +{ +} Files::~Files() { diff --git a/alm/fitting.cpp b/alm/fitting.cpp index ebbce9a7..61460e17 100644 --- a/alm/fitting.cpp +++ b/alm/fitting.cpp @@ -641,7 +641,7 @@ void Fitting::fit_algebraic_constraints(int N, memory->allocate(S, LMIN); // transpose matrix A - // memory->allocate(amat_mod, M * N); + // memory->allocate(amat_mod, M * N); memory->allocate(fsum2, LMAX); //k = 0; @@ -717,7 +717,7 @@ void Fitting::fit_algebraic_constraints(int N, memory->deallocate(WORK); memory->deallocate(S); memory->deallocate(fsum2); - // memory->deallocate(amat_mod); + // memory->deallocate(amat_mod); } diff --git a/alm/input.cpp b/alm/input.cpp index 0695f11b..ab0a3eaf 100644 --- a/alm/input.cpp +++ b/alm/input.cpp @@ -29,9 +29,13 @@ using namespace ALM_NS; -Input::Input(ALM *alm, int narg, char **arg): Pointers(alm) {} +Input::Input(ALM *alm, int narg, char **arg): Pointers(alm) +{ +} -Input::~Input() {} +Input::~Input() +{ +} void Input::parse_input(int narg, char **arg) { @@ -879,7 +883,7 @@ void Input::parse_atomic_positions() } boost::trim_if(line_wo_comment, boost::is_any_of("\t\n\r ")); -// boost::trim_left(line_wo_comment); + // boost::trim_left(line_wo_comment); if (line_wo_comment.empty()) continue; if (is_endof_entry(line_wo_comment)) break; @@ -899,7 +903,7 @@ void Input::parse_atomic_positions() } boost::trim_if(line_wo_comment, boost::is_any_of("\t\n\r ")); -// boost::trim_left(line_wo_comment); + // boost::trim_left(line_wo_comment); if (line_wo_comment.empty()) continue; if (is_endof_entry(line_wo_comment)) break; diff --git a/alm/interaction.cpp b/alm/interaction.cpp index 2c78f0f9..b9137c26 100644 --- a/alm/interaction.cpp +++ b/alm/interaction.cpp @@ -28,7 +28,9 @@ or http://opensource.org/licenses/mit-license.php for information. using namespace ALM_NS; -Interaction::Interaction(ALM *alm) : Pointers(alm) {} +Interaction::Interaction(ALM *alm) : Pointers(alm) +{ +} Interaction::~Interaction() { @@ -724,15 +726,15 @@ void Interaction::calc_mindist_clusters(std::vector **interaction_pair_in, std::vector intlist; std::vector cell_vector; std::vector dist_vector; - std::vector > pairs_icell, comb_cell, comb_cell_min; - std::vector > comb_cell_atom_center; + std::vector> pairs_icell, comb_cell, comb_cell_min; + std::vector> comb_cell_atom_center; std::vector accum_tmp; std::vector atom_tmp, cell_tmp; std::vector intpair_uniq, cellpair; std::vector group_atom; std::vector data_now; std::vector distance_list; - std::vector > data_vec; + std::vector> data_vec; for (order = 0; order < maxorder; ++order) { for (i = 0; i < symmetry->natmin; ++i) { @@ -986,7 +988,7 @@ void Interaction::calc_mindist_clusters2(std::vector **interaction_pair_in, std::vector cell_vector; std::vector dist_vector; - std::vector > pairs_icell, comb_cell, comb_cell_min; + std::vector> pairs_icell, comb_cell, comb_cell_min; std::vector accum_tmp; std::vector atom_tmp, cell_tmp; std::vector intpair_uniq, cellpair; @@ -1178,10 +1180,10 @@ void Interaction::calc_mindist_clusters2(std::vector **interaction_pair_in, } -void Interaction::cell_combination(std::vector > array, +void Interaction::cell_combination(std::vector> array, int i, std::vector accum, - std::vector > &comb) + std::vector> &comb) { if (i == array.size()) { comb.push_back(accum); diff --git a/alm/main.cpp b/alm/main.cpp index 1958ed1d..0c30fd67 100644 --- a/alm/main.cpp +++ b/alm/main.cpp @@ -22,4 +22,3 @@ int main(int argc, char **argv) return EXIT_SUCCESS; } - diff --git a/alm/memory.cpp b/alm/memory.cpp index 4d2b7790..7bb3911c 100644 --- a/alm/memory.cpp +++ b/alm/memory.cpp @@ -12,7 +12,10 @@ using namespace ALM_NS; -Memory::Memory(ALM *alm) : Pointers(alm) {} - -Memory::~Memory() {}; +Memory::Memory(ALM *alm) : Pointers(alm) +{ +} +Memory::~Memory() +{ +}; diff --git a/alm/patterndisp.cpp b/alm/patterndisp.cpp index ec5552f7..4cebd8b0 100644 --- a/alm/patterndisp.cpp +++ b/alm/patterndisp.cpp @@ -25,7 +25,9 @@ or http://opensource.org/licenses/mit-license.php for information. using namespace ALM_NS; -Displace::Displace(ALM *alm) : Pointers(alm) {} +Displace::Displace(ALM *alm) : Pointers(alm) +{ +} Displace::~Displace() { @@ -142,7 +144,7 @@ void Displace::generate_pattern_all(const int N, std::vector atoms, vec_tmp, nums; std::vector directions, directions_copy; - std::vector > *sign_prod, sign_reduced; + std::vector> *sign_prod, sign_reduced; memory->allocate(sign_prod, N); @@ -156,8 +158,8 @@ void Displace::generate_pattern_all(const int N, pattern[order].clear(); - for (std::set::iterator it = dispset_in[order].begin(); - it != dispset_in[order].end(); ++it) { + for (std::set::iterator it = dispset_in[order].begin(); + it != dispset_in[order].end(); ++it) { atoms.clear(); directions.clear(); @@ -194,7 +196,7 @@ void Displace::generate_pattern_all(const int N, std::copy(directions.begin(), directions.end(), std::back_inserter(directions_copy)); - for (std::vector >::const_iterator it2 = sign_reduced.begin(); + for (std::vector>::const_iterator it2 = sign_reduced.begin(); it2 != sign_reduced.end(); ++it2) { directions.clear(); @@ -225,7 +227,7 @@ void Displace::generate_pattern_all(const int N, } void Displace::generate_signvecs(const int N, - std::vector > &sign, + std::vector> &sign, std::vector vec) { // returns the product of signs ('+','-') @@ -250,9 +252,9 @@ void Displace::generate_signvecs(const int N, } void Displace::find_unique_sign_pairs(const int N, - std::vector > sign_in, + std::vector> sign_in, std::vector pair_in, - std::vector > &sign_out) + std::vector> &sign_out) { int isym, i, j, k; int mapped_atom; @@ -267,7 +269,7 @@ void Displace::find_unique_sign_pairs(const int N, std::vector symnum_vec; std::vector::iterator loc; std::vector atom_tmp, pair_tmp; - std::vector > sign_found; + std::vector> sign_found; std::vector sign_tmp; std::vector list_disp_atom; std::vector index_for_sort; @@ -333,7 +335,7 @@ void Displace::find_unique_sign_pairs(const int N, for (j = 0; j < 3; ++j) { disp_sym[mapped_atom][j] = 0.0; for (k = 0; k < 3; ++k) { - disp_sym[mapped_atom][j] + disp_sym[mapped_atom][j] += symmetry->symrel[isym][j][k] * disp[list_disp_atom[i]][k]; } @@ -356,8 +358,8 @@ void Displace::find_unique_sign_pairs(const int N, sign_found.clear(); - for (std::vector >::const_iterator it = sign_in.begin(); - it != sign_in.end(); ++it) { + for (std::vector>::const_iterator it = sign_in.begin(); + it != sign_in.end(); ++it) { // if the sign has already been found before, cycle the loop. // else, add the current sign pairs to the return variable. @@ -422,4 +424,3 @@ void Displace::find_unique_sign_pairs(const int N, memory->deallocate(disp); memory->deallocate(disp_sym); } - diff --git a/alm/symmetry.cpp b/alm/symmetry.cpp index c37e2f3b..33cae695 100644 --- a/alm/symmetry.cpp +++ b/alm/symmetry.cpp @@ -61,8 +61,8 @@ void Symmetry::init() memory->allocate(symrel_int, nsym, 3, 3); int isym = 0; - for (std::vector::iterator iter = SymmList.begin(); - iter != SymmList.end(); ++iter) { + for (std::vector::iterator iter = SymmList.begin(); + iter != SymmList.end(); ++iter) { for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { symrel_int[isym][i][j] = (*iter).rot[i][j]; @@ -154,8 +154,8 @@ void Symmetry::setup_symmetry_operation(int nat, ofs_sym.open(file_sym.c_str(), std::ios::out); ofs_sym << nsym << std::endl; - for (std::vector::iterator p = SymmList.begin(); - p != SymmList.end(); ++p) { + for (std::vector::iterator p = SymmList.begin(); + p != SymmList.end(); ++p) { for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { ofs_sym << std::setw(4) << (*p).rot[i][j]; @@ -443,10 +443,10 @@ void Symmetry::find_crystal_symmetry(int nat, continue; is_identity_matrix = - (std::pow(rot[0][0] - 1.0, 2) + std::pow(rot[0][1], 2) + std::pow(rot[0][2], 2) - + std::pow(rot[1][0], 2) + std::pow(rot[1][1] - 1.0, 2) + std::pow(rot[1][2], 2) - + std::pow(rot[2][0], 2) + std::pow(rot[2][1], 2) + std::pow(rot[2][2] - 1.0, 2) - + std::pow(tran[0], 2) + std::pow(tran[1], 2) + std::pow(tran[2], 2)) < eps12; + (std::pow(rot[0][0] - 1.0, 2) + std::pow(rot[0][1], 2) + std::pow(rot[0][2], 2) + + std::pow(rot[1][0], 2) + std::pow(rot[1][1] - 1.0, 2) + std::pow(rot[1][2], 2) + + std::pow(rot[2][0], 2) + std::pow(rot[2][1], 2) + std::pow(rot[2][2] - 1.0, 2) + + std::pow(tran[0], 2) + std::pow(tran[1], 2) + std::pow(tran[2], 2)) < eps12; if (is_identity_matrix) continue; isok = true; @@ -774,8 +774,8 @@ void Symmetry::print_symmetrized_coordinate(double **x) } } - for (std::vector::iterator it = SymmList.begin(); - it != SymmList.end(); ++it) { + for (std::vector::iterator it = SymmList.begin(); + it != SymmList.end(); ++it) { ++isym; std::cout << "Symmetry No. : " << std::setw(5) << isym << std::endl; @@ -940,4 +940,3 @@ bool Symmetry::is_proper(double rot[3][3]) return ret; } - diff --git a/alm/system.cpp b/alm/system.cpp index 18d39dca..70c85e05 100644 --- a/alm/system.cpp +++ b/alm/system.cpp @@ -30,7 +30,9 @@ using namespace ALM_NS; -System::System(ALM *alm): Pointers(alm) {} +System::System(ALM *alm): Pointers(alm) +{ +} System::~System() { @@ -279,30 +281,30 @@ void System::load_reference_system_xml(std::string file_reference_fcs, if (order_fcs == 0) { BOOST_FOREACH (const ptree::value_type& child_, pt.get_child("Data.ForceConstants.HarmonicUnique")) { - if (child_.first == "FC2") { - const ptree &child = child_.second; - const std::string str_intpair = child.get(".pairs"); - const std::string str_multiplicity = child.get(".multiplicity"); - - std::istringstream is(str_intpair); - is >> intpair_ref[counter][0] >> intpair_ref[counter][1]; - fcs_ref[counter] = boost::lexical_cast(child.data()); - ++counter; + if (child_.first == "FC2") { + const ptree &child = child_.second; + const std::string str_intpair = child.get(".pairs"); + const std::string str_multiplicity = child.get(".multiplicity"); + + std::istringstream is(str_intpair); + is >> intpair_ref[counter][0] >> intpair_ref[counter][1]; + fcs_ref[counter] = boost::lexical_cast(child.data()); + ++counter; + } } - } } else if (order_fcs == 1) { BOOST_FOREACH (const ptree::value_type& child_, pt.get_child("Data.ForceConstants.CubicUnique")) { - if (child_.first == "FC3") { - const ptree &child = child_.second; - const std::string str_intpair = child.get(".pairs"); - const std::string str_multiplicity = child.get(".multiplicity"); - - std::istringstream is(str_intpair); - is >> intpair_ref[counter][0] >> intpair_ref[counter][1] >> intpair_ref[counter][2]; - fcs_ref[counter] = boost::lexical_cast(child.data()); - ++counter; + if (child_.first == "FC3") { + const ptree &child = child_.second; + const std::string str_intpair = child.get(".pairs"); + const std::string str_multiplicity = child.get(".multiplicity"); + + std::istringstream is(str_intpair); + is >> intpair_ref[counter][0] >> intpair_ref[counter][1] >> intpair_ref[counter][2]; + fcs_ref[counter] = boost::lexical_cast(child.data()); + ++counter; + } } - } } int i; diff --git a/alm/timer.cpp b/alm/timer.cpp index a8809fd2..e617b5c0 100644 --- a/alm/timer.cpp +++ b/alm/timer.cpp @@ -26,7 +26,9 @@ Timer::Timer(ALM *alm): Pointers(alm) #endif } -Timer::~Timer() {} +Timer::~Timer() +{ +} void Timer::reset() { @@ -79,4 +81,3 @@ std::string Timer::DateAndTime() return asctime(local); #endif } - diff --git a/alm/writes.cpp b/alm/writes.cpp index 3259179d..d384ec3e 100644 --- a/alm/writes.cpp +++ b/alm/writes.cpp @@ -30,9 +30,13 @@ using namespace ALM_NS; -Writes::Writes(ALM *alm): Pointers(alm) {} +Writes::Writes(ALM *alm): Pointers(alm) +{ +} -Writes::~Writes() {} +Writes::~Writes() +{ +} void Writes::write_input_vars() { @@ -109,7 +113,7 @@ void Writes::write_force_constants() std::string str_tmp; std::ofstream ofs_fcs; std::vector atom_tmp; - std::vector > cell_dummy; + std::vector> cell_dummy; std::set::iterator iter_cluster; ofs_fcs.open(files->file_fcs.c_str(), std::ios::out); @@ -445,7 +449,7 @@ void Writes::write_misc_xml() ihead = 0; std::vector atom_tmp; - std::vector > cell_dummy; + std::vector> cell_dummy; std::set::iterator iter_cluster; int multiplicity; @@ -491,7 +495,7 @@ void Writes::write_misc_xml() std::sort(fcs->fc_set[0].begin(), fcs->fc_set[0].end()); for (std::vector::iterator it = fcs->fc_set[0].begin(); - it != fcs->fc_set[0].end(); ++it) { + it != fcs->fc_set[0].end(); ++it) { FcProperty fctmp = *it; ip = fctmp.mother; @@ -526,7 +530,7 @@ void Writes::write_misc_xml() std::sort(fcs->fc_set[order].begin(), fcs->fc_set[order].end()); for (std::vector::iterator it = fcs->fc_set[order].begin(); - it != fcs->fc_set[order].end(); ++it) { + it != fcs->fc_set[order].end(); ++it) { FcProperty fctmp = *it; ip = fctmp.mother + ishift; @@ -648,45 +652,45 @@ void Writes::write_hessian() std::cout << " Complete Hessian matrix : " << files->file_hes << std::endl; - /* - std::string file_fc2 = files->job_title + ".fc2"; - std::ofstream ofs_fc2; - ofs_fc2.open(file_fc2.c_str(), std::ios::out); - ofs_fc2 << " # iat, icrd, jat, icrd, icell, relvec, fc2" << std::endl; - double vec[3]; - for (std::vector::iterator it = fcs->fc_set[0].begin(); - it != fcs->fc_set[0].end(); ++it) { - FcProperty fctmp = *it; - ip = fctmp.mother; - - for (i = 0; i < 2; ++i) pair_tmp[i] = fctmp.elems[i] / 3; - for (itran = 0; itran < symmetry->ntran; ++itran) { - for (i = 0; i < 2; ++i) { - pair_tran[i] = symmetry->map_sym[pair_tmp[i]][symmetry->symnum_tran[itran]]; - } - for (std::vector::iterator - it2 = interaction->mindist_pairs[pair_tran[0]][pair_tran[1]].begin(); - it2 != interaction->mindist_pairs[pair_tran[0]][pair_tran[1]].end(); ++it2) { - int multiplicity = interaction->mindist_pairs[pair_tran[0]][pair_tran[1]].size(); - for (i = 0; i < 3; ++i) { - vec[i] = interaction->x_image[(*it2).cell][pair_tran[1]][i] - - interaction->x_image[0][pair_tran[0]][i]; - } - ofs_fc2 << std::setw(5) << pair_tran[0] + 1 << std::setw(5) << fctmp.elems[0] % 3 + 1; - ofs_fc2 << std::setw(5) << pair_tran[1] + 1 << std::setw(5) << fctmp.elems[1] % 3 + 1; - ofs_fc2 << std::setw(5) << (*it2).cell + 1; - ofs_fc2 << std::setw(15) << vec[0]; - ofs_fc2 << std::setw(15) << vec[1]; - ofs_fc2 << std::setw(15) << vec[2]; - - ofs_fc2 << std::setw(15) - << fitting->params[ip] * fctmp.coef / static_cast(multiplicity); - ofs_fc2 << std::endl; - } - } - } - ofs_fc2.close(); - */ + /* + std::string file_fc2 = files->job_title + ".fc2"; + std::ofstream ofs_fc2; + ofs_fc2.open(file_fc2.c_str(), std::ios::out); + ofs_fc2 << " # iat, icrd, jat, icrd, icell, relvec, fc2" << std::endl; + double vec[3]; + for (std::vector::iterator it = fcs->fc_set[0].begin(); + it != fcs->fc_set[0].end(); ++it) { + FcProperty fctmp = *it; + ip = fctmp.mother; + + for (i = 0; i < 2; ++i) pair_tmp[i] = fctmp.elems[i] / 3; + for (itran = 0; itran < symmetry->ntran; ++itran) { + for (i = 0; i < 2; ++i) { + pair_tran[i] = symmetry->map_sym[pair_tmp[i]][symmetry->symnum_tran[itran]]; + } + for (std::vector::iterator + it2 = interaction->mindist_pairs[pair_tran[0]][pair_tran[1]].begin(); + it2 != interaction->mindist_pairs[pair_tran[0]][pair_tran[1]].end(); ++it2) { + int multiplicity = interaction->mindist_pairs[pair_tran[0]][pair_tran[1]].size(); + for (i = 0; i < 3; ++i) { + vec[i] = interaction->x_image[(*it2).cell][pair_tran[1]][i] + - interaction->x_image[0][pair_tran[0]][i]; + } + ofs_fc2 << std::setw(5) << pair_tran[0] + 1 << std::setw(5) << fctmp.elems[0] % 3 + 1; + ofs_fc2 << std::setw(5) << pair_tran[1] + 1 << std::setw(5) << fctmp.elems[1] % 3 + 1; + ofs_fc2 << std::setw(5) << (*it2).cell + 1; + ofs_fc2 << std::setw(15) << vec[0]; + ofs_fc2 << std::setw(15) << vec[1]; + ofs_fc2 << std::setw(15) << vec[2]; + + ofs_fc2 << std::setw(15) + << fitting->params[ip] * fctmp.coef / static_cast(multiplicity); + ofs_fc2 << std::endl; + } + } + } + ofs_fc2.close(); + */ } std::string Writes::double2string(const double d, const int nprec) diff --git a/anphon/dynamical.cpp b/anphon/dynamical.cpp index fc579fcf..94c35e2a 100644 --- a/anphon/dynamical.cpp +++ b/anphon/dynamical.cpp @@ -851,8 +851,8 @@ void Dynamical::load_born() for (j = 0; j < 3; ++j) { for (k = 0; k < 3; ++k) { - std::cout << std::setw(15) << std::fixed - << std::setprecision(6) << borncharge[i][j][k]; + std::cout << std::setw(15) << std::fixed + << std::setprecision(6) << borncharge[i][j][k]; } std::cout << std::endl; } @@ -929,7 +929,7 @@ void Dynamical::load_born() } } } - + for (iat = 0; iat < system->natmin; ++iat) { for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { @@ -944,7 +944,7 @@ void Dynamical::load_born() for (iat = 0; iat < system->natmin; ++iat) { for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { - diff_sym = std::max(res, std::abs(borncharge[iat][i][j]-born_sym[iat][i][j])); + diff_sym = std::max(res, std::abs(borncharge[iat][i][j] - born_sym[iat][i][j])); } } } @@ -962,14 +962,14 @@ void Dynamical::load_born() } } memory->deallocate(born_sym); - + if (diff_sym > eps8 || res > eps10) { std::cout << std::endl; std::cout << " Symmetrized Born effective charge tensor in Cartesian coordinate." << std::endl; for (i = 0; i < system->natmin; ++i) { std::cout << " Atom" << std::setw(5) << i + 1 << "(" << std::setw(3) << system->symbol_kd[system->kd[system->map_p2s[i][0]]] << ") :" << std::endl; - + for (j = 0; j < 3; ++j) { for (k = 0; k < 3; ++k) { std::cout << std::setw(15) << borncharge[i][j][k]; diff --git a/anphon/parsephon.cpp b/anphon/parsephon.cpp index 43f963d7..f434c234 100644 --- a/anphon/parsephon.cpp +++ b/anphon/parsephon.cpp @@ -271,8 +271,8 @@ void Input::parse_general_vars() error->exit("parse_general_vars", "NONANALYTIC-tag can take 0, 1, 2, or 3."); } if (nonanalytic == 3) { - if (mode == "SCPH") { - error->exit("parse_general_vars", + if (mode == "SCPH") { + error->exit("parse_general_vars", "Sorry. NONANALYTIC=3 is not supported for MODE = SCPH."); } } @@ -418,11 +418,11 @@ void Input::parse_scph_vars() } if (kmesh_v.size() != 3) { - error->exit("parse_general_vars", + error->exit("parse_general_vars", "The number of entries for KMESH_SCPH has to be 3."); } } else { - error->exit("parse_general_vars", + error->exit("parse_general_vars", "Please specify KMESH_SCPH for mode = SCPH"); } @@ -441,11 +441,11 @@ void Input::parse_scph_vars() } if (kmesh_interpolate_v.size() != 3) { - error->exit("parse_general_vars", + error->exit("parse_general_vars", "The number of entries for KMESH_INTERPOLATE has to be 3."); } } else { - error->exit("parse_general_vars", + error->exit("parse_general_vars", "Please specify KMESH_INTERPOLATE for mode = SCPH"); } @@ -463,7 +463,7 @@ void Input::parse_scph_vars() scph->tolerance_scph = tolerance_scph; scph->lower_temp = lower_temp; scph->warmstart_scph = warm_start; - + kmesh_v.clear(); kmesh_interpolate_v.clear(); diff --git a/anphon/selfenergy.cpp b/anphon/selfenergy.cpp index 4f318fa6..8ddbee91 100644 --- a/anphon/selfenergy.cpp +++ b/anphon/selfenergy.cpp @@ -403,7 +403,7 @@ void Selfenergy::selfenergy_c(const unsigned int N, } } - factor = 1.0 / (std::pow(static_cast(nk), 2) * std::pow(2.0, 5) * 3.0); + factor = -1.0 / (std::pow(static_cast(nk), 2) * std::pow(2.0, 5) * 3.0); for (i = 0; i < N; ++i) ret_mpi[i] *= factor; mpi_reduce_complex(N, ret_mpi, ret); diff --git a/anphon/write_phonons.cpp b/anphon/write_phonons.cpp index a7c06129..b6d0c7a7 100644 --- a/anphon/write_phonons.cpp +++ b/anphon/write_phonons.cpp @@ -109,10 +109,10 @@ void Writes::write_input_vars() std::cout << " Scph:" << std::endl; std::cout << " KMESH_INTERPOLATE = "; for (i = 0; i < 3; ++i) std::cout << std::setw(5) << scph->kmesh_interpolate[i]; - std::cout << std::endl; + std::cout << std::endl; std::cout << " KMESH_SCPH = "; for (i = 0; i < 3; ++i) std::cout << std::setw(5) << scph->kmesh_scph[i]; - std::cout << std::endl; + std::cout << std::endl; std::cout << " SELF_OFFDIAG = " << scph->selfenergy_offdiagonal << std::endl; std::cout << " IALGO = " << scph->ialgo << std::endl << std::endl; std::cout << " RESTART_SCPH = " << scph->restart_scph << std::endl; From eedde280ce4ae329e9141fd9c15a4b5a1de65737 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 19:58:51 +0900 Subject: [PATCH 74/81] Restore the CLASSICAL option --- anphon/conductivity.cpp | 26 ++++-- anphon/parsephon.cpp | 8 +- anphon/phonon_dos.cpp | 16 +++- anphon/phonons.cpp | 5 ++ anphon/relaxation.cpp | 99 +++++++++++++++++------ anphon/scph.cpp | 23 ++++-- anphon/selfenergy.cpp | 41 +++++++--- anphon/thermodynamics.cpp | 163 ++++++++++++++++++++++++++++---------- anphon/thermodynamics.h | 2 + anphon/write_phonons.cpp | 25 +++++- tools/analyze_phonons.cpp | 8 +- tools/analyze_phonons.h | 1 + 12 files changed, 323 insertions(+), 94 deletions(-) diff --git a/anphon/conductivity.cpp b/anphon/conductivity.cpp index 1454b274..4e3f57aa 100644 --- a/anphon/conductivity.cpp +++ b/anphon/conductivity.cpp @@ -351,6 +351,7 @@ void Conductivity::compute_kappa() std::string file_kl; std::ofstream ofs_kl; double vv_tmp; + double damp_tmp; int ieq; double **lifetime; @@ -370,8 +371,12 @@ void Conductivity::compute_kappa() } } else { for (i = 0; i < ntemp; ++i) { - lifetime[iks][i] = 1.0e+12 * time_ry * 0.5 - / (damping3[iks][i] + isotope->gamma_isotope[iks / ns][snum]); + damp_tmp = damping3[iks][i] + isotope->gamma_isotope[iks / ns][snum]; + if (damp_tmp > 1.0e-100) { + lifetime[iks][i] = 1.0e+12 * time_ry * 0.5 / damp_tmp; + } else { + lifetime[iks][i] = 0.0; + } } } } @@ -384,7 +389,12 @@ void Conductivity::compute_kappa() } } else { for (i = 0; i < ntemp; ++i) { - lifetime[iks][i] = 1.0e+12 * time_ry * 0.5 / damping3[iks][i]; + damp_tmp = damping3[iks][i]; + if (damp_tmp > 1.0e-100) { + lifetime[iks][i] = 1.0e+12 * time_ry * 0.5 / damp_tmp; + } else { + lifetime[iks][i] = 0.0; + } } } } @@ -417,8 +427,14 @@ void Conductivity::compute_kappa() vv_tmp += vel[ktmp][is][j] * vel[ktmp][is][k]; } - kappa_mode[i][3 * j + k][is][ik] = thermodynamics->Cv(omega, Temperature[i]) - * vv_tmp * lifetime[ns * ik + is][i]; + if (thermodynamics->classical) { + kappa_mode[i][3 * j + k][is][ik] = thermodynamics->Cv_classical(omega, Temperature[i]) + * vv_tmp * lifetime[ns * ik + is][i]; + } else { + kappa_mode[i][3 * j + k][is][ik] = thermodynamics->Cv(omega, Temperature[i]) + * vv_tmp * lifetime[ns * ik + is][i]; + } + // Convert to SI unit kappa_mode[i][3 * j + k][is][ik] *= factor_toSI; diff --git a/anphon/parsephon.cpp b/anphon/parsephon.cpp index f434c234..e8caccd9 100644 --- a/anphon/parsephon.cpp +++ b/anphon/parsephon.cpp @@ -36,6 +36,7 @@ #include "integration.h" #include "scph.h" #include "ewald.h" +#include "thermodynamics.h" #include #include @@ -118,6 +119,7 @@ void Input::parse_general_vars() bool sym_time_reversal, use_triplet_symmetry; bool selenergy_offdiagonal; bool update_fc2; + bool classical; struct stat st; std::string prefix, mode, fcsinfo, fc2info; @@ -126,7 +128,7 @@ void Input::parse_general_vars() std::string str_tmp; std::string str_allowed_list = "PREFIX MODE NSYM TOLERANCE PRINTSYM FCSXML FC2XML TMIN TMAX DT \ NBANDS NONANALYTIC BORNINFO NA_SIGMA ISMEAR EPSILON EMIN EMAX DELTA_E \ - RESTART TREVSYM NKD KD MASS TRISYM PREC_EWALD"; + RESTART TREVSYM NKD KD MASS TRISYM PREC_EWALD CLASSICAL"; std::string str_no_defaults = "PREFIX MODE FCSXML NKD KD MASS"; std::vector no_defaults; std::vector kdname_v, masskd_v; @@ -204,6 +206,7 @@ void Input::parse_general_vars() printsymmetry = false; sym_time_reversal = false; use_triplet_symmetry = true; + classical = false; prec_ewald = 1.0e-12; @@ -249,6 +252,7 @@ void Input::parse_general_vars() assign_val(ismear, "ISMEAR", general_var_dict); assign_val(epsilon, "EPSILON", general_var_dict); assign_val(na_sigma, "NA_SIGMA", general_var_dict); + assign_val(classical, "CLASSICAL", general_var_dict); assign_val(use_triplet_symmetry, "TRISYM", general_var_dict); @@ -319,7 +323,7 @@ void Input::parse_general_vars() } fcs_phonon->file_fc2 = fc2info; fcs_phonon->update_fc2 = update_fc2; - + thermodynamics->classical = classical; integration->ismear = ismear; relaxation->use_triplet_symmetry = use_triplet_symmetry; diff --git a/anphon/phonon_dos.cpp b/anphon/phonon_dos.cpp index 6ea8abf2..c7380b84 100644 --- a/anphon/phonon_dos.cpp +++ b/anphon/phonon_dos.cpp @@ -813,10 +813,18 @@ void Dos::calc_scattering_phase_space_with_Bose_mode(const unsigned int nk, if (omega1 < eps12 || omega2 < eps12) continue; - f1 = thermodynamics->fB(omega1, temp); - f2 = thermodynamics->fB(omega2, temp); - n1 = f1 + f2 + 1.0; - n2 = f1 - f2; + if (thermodynamics->classical) { + f1 = thermodynamics->fC(omega1, temp); + f2 = thermodynamics->fC(omega2, temp); + n1 = f1 + f2; + n2 = f1 - f2; + } else { + f1 = thermodynamics->fB(omega1, temp); + f2 = thermodynamics->fB(omega2, temp); + n1 = f1 + f2 + 1.0; + n2 = f1 - f2; + } + ret1 += delta_arr[k1][ib][0] * n1; ret2 += -delta_arr[k1][ib][1] * n2; diff --git a/anphon/phonons.cpp b/anphon/phonons.cpp index 0792ae13..520de97c 100644 --- a/anphon/phonons.cpp +++ b/anphon/phonons.cpp @@ -158,9 +158,14 @@ void PHON::setup_base() fcs_phonon->setup(mode); dynamical->setup_dynamical(mode); dos->setup(); + thermodynamics->setup(); ewald->init(); if (mympi->my_rank == 0) { std::cout << " Now, move on to phonon calculations." << std::endl; + if (thermodynamics->classical) { + std::cout << std::endl; + std::cout << " CLASSICAL = 1: Classical approximations will be used for all thermodynamical quantities." << std::endl; + } } } diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index 67835e2a..7047bef2 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -921,15 +921,24 @@ void Relaxation::calc_damping_smearing(const unsigned int N, for (is = 0; is < ns; ++is) { omega_inner[0] = dynamical->eval_phonon[k1][is]; - f1 = thermodynamics->fB(omega_inner[0], T_tmp); for (js = 0; js < ns; ++js) { omega_inner[1] = dynamical->eval_phonon[k2][js]; - f2 = thermodynamics->fB(omega_inner[1], T_tmp); - n1 = f1 + f2 + 1.0; - n2 = f1 - f2; + if (thermodynamics->classical) { + f1 = thermodynamics->fC(omega_inner[0], T_tmp); + f2 = thermodynamics->fC(omega_inner[1], T_tmp); + + n1 = f1 + f2; + n2 = f1 - f2; + } else { + f1 = thermodynamics->fB(omega_inner[0], T_tmp); + f2 = thermodynamics->fB(omega_inner[1], T_tmp); + + n1 = f1 + f2 + 1.0; + n2 = f1 - f2; + } ret_tmp += v3_arr[ik][ns * is + js] * (n1 * delta_arr[ik][ns * is + js][0] @@ -1086,15 +1095,24 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, for (is = 0; is < ns; ++is) { omega_inner[0] = dynamical->eval_phonon[k1][is]; - f1 = thermodynamics->fB(omega_inner[0], T_tmp); for (js = 0; js < ns; ++js) { omega_inner[1] = dynamical->eval_phonon[k2][js]; - f2 = thermodynamics->fB(omega_inner[1], T_tmp); - n1 = f1 + f2 + 1.0; - n2 = f1 - f2; + if (thermodynamics->classical) { + f1 = thermodynamics->fC(omega_inner[0], T_tmp); + f2 = thermodynamics->fC(omega_inner[1], T_tmp); + + n1 = f1 + f2; + n2 = f1 - f1; + } else { + f1 = thermodynamics->fB(omega_inner[0], T_tmp); + f2 = thermodynamics->fB(omega_inner[1], T_tmp); + + n1 = f1 + f2 + 1.0; + n2 = f1 - f2; + } ret_tmp += v3_arr[ik][ns * is + js] * (n1 * delta_arr[ik][ns * is + js][0] @@ -1179,11 +1197,18 @@ void Relaxation::calc_frequency_resolved_final_state(const unsigned int N, for (i = 0; i < N; ++i) { T_tmp = T[i]; - f1 = thermodynamics->fB(omega_inner[0], T_tmp); - f2 = thermodynamics->fB(omega_inner[1], T_tmp); - n1 = f1 + f2 + 1.0; - n2 = f1 - f2; - + if (thermodynamics->classical) { + f1 = thermodynamics->fC(omega_inner[0], T_tmp); + f2 = thermodynamics->fC(omega_inner[1], T_tmp); + n1 = f1 + f2; + n2 = f1 - f2; + } else { + f1 = thermodynamics->fB(omega_inner[0], T_tmp); + f2 = thermodynamics->fB(omega_inner[1], T_tmp); + n1 = f1 + f2 + 1.0; + n2 = f1 - f2; + } + if (integration->ismear == 0) { prod_tmp[0] = n1 * (delta_lorentz(omega0 - omega_inner[0] - omega_inner[1], epsilon) @@ -1388,11 +1413,19 @@ void Relaxation::calc_frequency_resolved_final_state_tetrahedron(const unsigned #endif for (i = 0; i < N; ++i) { - f1 = thermodynamics->fB(omega_inner[0], T[i]); - f2 = thermodynamics->fB(omega_inner[1], T[i]); + if (thermodynamics->classical) { + f1 = thermodynamics->fC(omega_inner[0], T[i]); + f2 = thermodynamics->fC(omega_inner[1], T[i]); - n1 = f1 + f2 + 1.0; - n2 = f1 - f2; + n1 = f1 + f2; + n2 = f1 - f2; + } else { + f1 = thermodynamics->fB(omega_inner[0], T[i]); + f2 = thermodynamics->fB(omega_inner[1], T[i]); + + n1 = f1 + f2 + 1.0; + n2 = f1 - f2; + } prod_tmp[0] = v3_tmp * n1 * delta_arr[ik][ns * is + js][0]; prod_tmp[1] = -v3_tmp * n2 * delta_arr[ik][ns * is + js][1]; @@ -2498,10 +2531,18 @@ void Relaxation::print_momentum_resolved_final_state(const unsigned int NT, for (iT = 0; iT < NT; ++iT) { T_tmp = T_arr[iT]; - f1 = thermodynamics->fB(eval[1][is], T_tmp); - f2 = thermodynamics->fB(eval[2][js], T_tmp); - n1 = f1 + f2 + 1.0; - n2 = f1 - f2; + if (thermodynamics->classical) { + f1 = thermodynamics->fC(eval[1][is], T_tmp); + f2 = thermodynamics->fC(eval[2][js], T_tmp); + n1 = f1 + f2; + n2 = f1 - f2; + } else { + f1 = thermodynamics->fB(eval[1][is], T_tmp); + f2 = thermodynamics->fB(eval[2][js], T_tmp); + n1 = f1 + f2 + 1.0; + n2 = f1 - f2; + } + if (selection_type == 0) { gamma_k[k][iT] += V3norm * n1; @@ -3068,10 +3109,18 @@ void Relaxation::calc_self3omega_tetrahedron(const double Temp, omega_inner[0] = eval[k1][is]; omega_inner[1] = eval[k2][js]; - f1 = thermodynamics->fB(omega_inner[0], Temp); - f2 = thermodynamics->fB(omega_inner[1], Temp); - n1 = f1 + f2 + 1.0; - n2 = f1 - f2; + if (thermodynamics->classical) { + f1 = thermodynamics->fC(omega_inner[0], Temp); + f2 = thermodynamics->fC(omega_inner[1], Temp); + n1 = f1 + f2; + n2 = f1 - f2; + } else { + f1 = thermodynamics->fB(omega_inner[0], Temp); + f2 = thermodynamics->fB(omega_inner[1], Temp); + n1 = f1 + f2 + 1.0; + n2 = f1 - f2; + } + //#pragma omp critical ret_private[nomega * ithread + iomega] += v3_arr[ik][ib] * (n1 * weight_tetra[0][ik] - 2.0 * n2 * weight_tetra[1][ik]); diff --git a/anphon/scph.cpp b/anphon/scph.cpp index d1f4c61a..0b9bb89d 100644 --- a/anphon/scph.cpp +++ b/anphon/scph.cpp @@ -115,7 +115,7 @@ void Scph::exec_scph() write_scph_bands(eval_anharm); } else if (kpoint->kpoint_mode == 2) { write_scph_dos(eval_anharm); - write_scph_thermodynamics(eval_anharm); + // write_scph_thermodynamics(eval_anharm); if (writes->print_msd) { write_scph_msd(eval_anharm, evec_anharm); } @@ -2529,8 +2529,14 @@ void Scph::compute_anharmonic_frequency(std::complex ***v4_array_all, if (std::abs(omega1) < eps8) { Qmat(is, is) = complex_zero; } else { - n1 = thermodynamics->fB(omega1, T_in); - Qmat(is, is) = std::complex((2.0 * n1 + 1.0) / omega1, 0.0); + // Note that the missing factor 2 in the denominator of Qmat is + // already considered in the v4_array_all. + if (thermodynamics->classical) { + Qmat(is, is) = std::complex(2.0 * T_in * thermodynamics->T_to_Ryd / (omega1 * omega1), 0.0); + } else { + n1 = thermodynamics->fB(omega1, T_in); + Qmat(is, is) = std::complex((2.0 * n1 + 1.0) / omega1, 0.0); + } } } @@ -3067,6 +3073,7 @@ void Scph::write_scph_dos(double ***eval) void Scph::write_scph_thermodynamics(double ***eval) { + // This function is incorrect. Don't use it. int i; unsigned int iT; unsigned int ik, is; @@ -3171,9 +3178,13 @@ void Scph::write_scph_msd(double ***eval, omega = eval[iT][ik][is]; if (omega < eps8) continue; - - tmp += std::norm(evec[iT][ik][is][i]) - * (thermodynamics->fB(omega, temp) + 0.5) / omega; + if (thermodynamics->classical) { + tmp += std::norm(evec[iT][ik][is][i]) + * thermodynamics->fC(omega, temp) / omega; + } else { + tmp += std::norm(evec[iT][ik][is][i]) + * (thermodynamics->fB(omega, temp) + 0.5) / omega; + } } } msd[iT][i] = tmp * std::pow(Bohr_in_Angstrom, 2.0) diff --git a/anphon/selfenergy.cpp b/anphon/selfenergy.cpp index 8ddbee91..c1d161e5 100644 --- a/anphon/selfenergy.cpp +++ b/anphon/selfenergy.cpp @@ -121,9 +121,13 @@ void Selfenergy::selfenergy_tadpole(const unsigned int N, for (i = 0; i < N; ++i) { T_tmp = T[i]; - n2 = thermodynamics->fB(omega2, T_tmp); - // ret[i] += v3_tmp1 * v3_tmp2 * (2.0*n2 + 1.0) / omega1; - ret_mpi[i] += v3_tmp2 * (2.0 * n2 + 1.0); + if (thermodynamics->classical) { + n2 = thermodynamics->fC(omega2, T_tmp); + ret_mpi[i] += v3_tmp2 * 2.0 * n2; + } else { + n2 = thermodynamics->fB(omega2, T_tmp); + ret_mpi[i] += v3_tmp2 * (2.0 * n2 + 1.0); + } } } } @@ -174,6 +178,7 @@ void Selfenergy::selfenergy_a(const unsigned int N, double T_tmp; double n1, n2; + double f1, f2; double omega1, omega2; double factor; @@ -214,10 +219,18 @@ void Selfenergy::selfenergy_a(const unsigned int N, for (i = 0; i < N; ++i) { T_tmp = T[i]; - n1 = thermodynamics->fB(omega1, T_tmp); - n2 = thermodynamics->fB(omega2, T_tmp); - - ret_mpi[i] += v3_tmp * ((1.0 + n1 + n2) * omega_sum[0] + (n2 - n1) * omega_sum[1]); + if (thermodynamics->classical) { + n1 = thermodynamics->fC(omega1, T_tmp); + n2 = thermodynamics->fC(omega2, T_tmp); + f1 = n1 + n2; + f2 = n2 - n1; + } else { + n1 = thermodynamics->fB(omega1, T_tmp); + n2 = thermodynamics->fB(omega2, T_tmp); + f1 = n1 + n2 + 1.0; + f2 = n2 - n1; + } + ret_mpi[i] += v3_tmp * (f1 * omega_sum[0] + f2 * omega_sum[1]); } } } @@ -276,10 +289,18 @@ void Selfenergy::selfenergy_b(const unsigned int N, v4_tmp = relaxation->V4(arr_quartic); - for (i = 0; i < N; ++i) { - n1 = thermodynamics->fB(omega1, T[i]); - ret_mpi[i] += v4_tmp * (2.0 * n1 + 1.0); + if (thermodynamics->classical) { + for (i = 0; i < N; ++i) { + n1 = thermodynamics->fC(omega1, T[i]); + ret_mpi[i] += v4_tmp * 2.0 * n1; + } + } else { + for (i = 0; i < N; ++i) { + n1 = thermodynamics->fB(omega1, T[i]); + ret_mpi[i] += v4_tmp * (2.0 * n1 + 1.0); + } } + } } diff --git a/anphon/thermodynamics.cpp b/anphon/thermodynamics.cpp index 8a2f2f0e..f9f94d54 100644 --- a/anphon/thermodynamics.cpp +++ b/anphon/thermodynamics.cpp @@ -28,6 +28,11 @@ Thermodynamics::~Thermodynamics() { }; +void Thermodynamics::setup() +{ + MPI_Bcast(&classical, 1, MPI_LOGICAL, 0, MPI_COMM_WORLD); +} + double Thermodynamics::Cv(const double omega, const double T) { @@ -73,15 +78,28 @@ double Thermodynamics::Cv_tot(const double T) double ret = 0.0; int N = nk * ns; + if (classical) { +#pragma omp parallel for private(ik, is, omega), reduction(+:ret) + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; + + omega = dynamical->eval_phonon[ik][is]; + if (omega < 0.0) continue; + + ret += Cv_classical(omega, T); + } + } else { #pragma omp parallel for private(ik, is, omega), reduction(+:ret) - for (i = 0; i < N; ++i) { - ik = i / ns; - is = i % ns; + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; - omega = dynamical->eval_phonon[ik][is]; - if (omega < 0.0) continue; + omega = dynamical->eval_phonon[ik][is]; + if (omega < 0.0) continue; - ret += Cv(omega, T); + ret += Cv(omega, T); + } } return ret / static_cast(nk); @@ -163,15 +181,29 @@ double Thermodynamics::internal_energy(const double T) int N = nk * ns; + if (classical) { +#pragma omp parallel for private(ik, is, omega), reduction(+:ret) + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; + omega = dynamical->eval_phonon[ik][is]; + + if (omega < eps8) continue; + + ret += T_to_Ryd * T; + } + ret *= 2.0; + } else { #pragma omp parallel for private(ik, is, omega), reduction(+:ret) - for (i = 0; i < N; ++i) { - ik = i / ns; - is = i % ns; - omega = dynamical->eval_phonon[ik][is]; + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; + omega = dynamical->eval_phonon[ik][is]; - if (omega < eps8) continue; + if (omega < eps8) continue; - ret += omega * coth_T(omega, T); + ret += omega * coth_T(omega, T); + } } return ret * 0.5 / static_cast(nk); @@ -188,18 +220,33 @@ double Thermodynamics::vibrational_entropy(const double T) int N = nk * ns; + if (classical) { +#pragma omp parallel for private(ik, is, omega, x), reduction(+:ret) + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; + omega = dynamical->eval_phonon[ik][is]; + + if (omega < eps8 || std::abs(T) < eps) continue; + + x = omega / (T * T_to_Ryd); + ret += std::log(x) - 1.0; + } + } else { #pragma omp parallel for private(ik, is, omega, x), reduction(+:ret) - for (i = 0; i < N; ++i) { - ik = i / ns; - is = i % ns; - omega = dynamical->eval_phonon[ik][is]; + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; + omega = dynamical->eval_phonon[ik][is]; - if (omega < eps8 || std::abs(T) < eps) continue; + if (omega < eps8 || std::abs(T) < eps) continue; - x = omega / (T * T_to_Ryd); - ret += std::log(1.0 - std::exp(-x)) - x / (std::exp(x) - 1.0); + x = omega / (T * T_to_Ryd); + ret += std::log(1.0 - std::exp(-x)) - x / (std::exp(x) - 1.0); + } } + return -k_Boltzmann * ret / static_cast(nk); } @@ -214,25 +261,43 @@ double Thermodynamics::free_energy(const double T) int N = nk * ns; + if (classical) { #pragma omp parallel for private(ik, is, omega, x), reduction(+:ret) - for (i = 0; i < N; ++i) { - ik = i / ns; - is = i % ns; - omega = dynamical->eval_phonon[ik][is]; + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; + omega = dynamical->eval_phonon[ik][is]; - if (omega < eps8) continue; + if (omega < eps8) continue; - if (std::abs(T) < eps) { - ret += 0.5 * omega; - } else { x = omega / (T * T_to_Ryd); - ret += 0.5 * x + std::log(1.0 - std::exp(-x)); + ret += std::log(x); + } + + return T * T_to_Ryd * ret / static_cast(nk); + + } else { +#pragma omp parallel for private(ik, is, omega, x), reduction(+:ret) + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; + omega = dynamical->eval_phonon[ik][is]; + + if (omega < eps8) continue; + + if (std::abs(T) < eps) { + ret += 0.5 * omega; + } else { + x = omega / (T * T_to_Ryd); + ret += 0.5 * x + std::log(1.0 - std::exp(-x)); + } } - } - if (std::abs(T) < eps) return ret / static_cast(nk); + if (std::abs(T) < eps) return ret / static_cast(nk); + + return T * T_to_Ryd * ret / static_cast(nk); + } - return T * T_to_Ryd * ret / static_cast(nk); } double Thermodynamics::disp2_avg(const double T, @@ -248,21 +313,39 @@ double Thermodynamics::disp2_avg(const double T, int N = nk * ns; + if (classical) { +#pragma omp parallel for private(ik, is, omega), reduction(+:ret) + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; + omega = dynamical->eval_phonon[ik][is]; + + // Skip when omega is almost zero. + // (neglect divergent contributions from acoustic modes at gamma point) + if (omega < eps8) continue; + + ret += real(dynamical->evec_phonon[ik][is][ns1] + * std::conj(dynamical->evec_phonon[ik][is][ns2])) + * T * T_to_Ryd / (omega * omega); + } + } else { #pragma omp parallel for private(ik, is, omega), reduction(+:ret) - for (i = 0; i < N; ++i) { - ik = i / ns; - is = i % ns; - omega = dynamical->eval_phonon[ik][is]; + for (i = 0; i < N; ++i) { + ik = i / ns; + is = i % ns; + omega = dynamical->eval_phonon[ik][is]; - // Skip when omega is almost zero. - // (neglect divergent contributions from acoustic modes at gamma point) - if (omega < eps8) continue; + // Skip when omega is almost zero. + // (neglect divergent contributions from acoustic modes at gamma point) + if (omega < eps8) continue; - ret += real(dynamical->evec_phonon[ik][is][ns1] + ret += real(dynamical->evec_phonon[ik][is][ns1] * std::conj(dynamical->evec_phonon[ik][is][ns2])) - * (fB(omega, T) + 0.5) / omega; + * (fB(omega, T) + 0.5) / omega; + } } + ret *= 1.0 / (static_cast(nk) * std::sqrt(system->mass[system->map_p2s[ns1 / 3][0]] * system->mass[system->map_p2s[ns2 / 3][0]])); diff --git a/anphon/thermodynamics.h b/anphon/thermodynamics.h index a3719fa5..d3e6fbb8 100644 --- a/anphon/thermodynamics.h +++ b/anphon/thermodynamics.h @@ -21,6 +21,8 @@ namespace PHON_NS ~Thermodynamics(); double T_to_Ryd; + bool classical; + void setup(); double Cv(const double, const double); double fB(const double, const double); diff --git a/anphon/write_phonons.cpp b/anphon/write_phonons.cpp index b6d0c7a7..fdfdfb3a 100644 --- a/anphon/write_phonons.cpp +++ b/anphon/write_phonons.cpp @@ -217,7 +217,7 @@ void Writes::setup_result_io() std::string line_tmp, str_tmp; int natmin_tmp, nkd_tmp; int nk_tmp[3], nksym_tmp; - int ismear; + int ismear, is_classical; double epsilon_tmp, T1, T2, delta_T; @@ -263,6 +263,25 @@ void Writes::setup_result_io() "KPOINT information is not consistent"); } + found_tag = false; + while (fs_result >> line_tmp) { + if (line_tmp == "#CLASSICAL") { + found_tag = true; + break; + } + } + if (!found_tag) { + std::cout << " Could not find the #CLASSICAL tag in the restart file." << std::endl; + std::cout << " CLASSIACAL = 0 is assumed." << std::endl; + is_classical = 0; + } else { + fs_result >> is_classical; + } + if (static_cast(is_classical) != thermodynamics->classical) { + error->warn("setup_result_io", + "CLASSICAL val is not consistent"); + } + found_tag = false; while (fs_result >> line_tmp) { if (line_tmp == "#FCSXML") { @@ -358,6 +377,10 @@ void Writes::setup_result_io() fs_result << "#END KPOINT" << std::endl; + fs_result << "#CLASSICAL" << std::endl; + fs_result << thermodynamics->classical << std::endl; + fs_result << "#END CLASSICAL" << std::endl; + fs_result << "#FCSXML" << std::endl; fs_result << fcs_phonon->file_fcs << std::endl; fs_result << "#END FCSXML" << std::endl; diff --git a/tools/analyze_phonons.cpp b/tools/analyze_phonons.cpp index 0d3968c2..81120d07 100644 --- a/tools/analyze_phonons.cpp +++ b/tools/analyze_phonons.cpp @@ -22,7 +22,7 @@ int main(int argc, char *argv[]) { string str; - cout << "# Result analyzer ver. 1.0.4" << endl; + cout << "# Result analyzer ver. 1.0.5" << endl; cout << "# Input file : " << argv[1] << endl; calc = argv[2]; average_gamma = atoi(argv[3]); @@ -57,6 +57,12 @@ int main(int argc, char *argv[]) allocate(temp, nt); for (i = 0; i < nt; ++i) temp[i] = tmin + dt * static_cast(i); + if (!locate_tag("#CLASSICAL")) { + classical = false; + } else { + ifs >> classical; + } + if (!locate_tag("#KPOINT")) { cout << "ERROR: Cannot find #KPOINT tag" << endl; exit(1); diff --git a/tools/analyze_phonons.h b/tools/analyze_phonons.h index 1e1d1478..2e313f48 100644 --- a/tools/analyze_phonons.h +++ b/tools/analyze_phonons.h @@ -40,6 +40,7 @@ int beg_k, end_k; int beg_s, end_s; int average_gamma; int isotope; +bool classical; void calc_tau(int); void calc_tau_temp(int, int); From 475437e52243249554566bafef187662b1463b01 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 20:36:04 +0900 Subject: [PATCH 75/81] Fixed a bug in the previous commit --- anphon/relaxation.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/anphon/relaxation.cpp b/anphon/relaxation.cpp index 7047bef2..b1ae48e4 100644 --- a/anphon/relaxation.cpp +++ b/anphon/relaxation.cpp @@ -1105,7 +1105,7 @@ void Relaxation::calc_damping_tetrahedron(const unsigned int N, f2 = thermodynamics->fC(omega_inner[1], T_tmp); n1 = f1 + f2; - n2 = f1 - f1; + n2 = f1 - f2; } else { f1 = thermodynamics->fB(omega_inner[0], T_tmp); f2 = thermodynamics->fB(omega_inner[1], T_tmp); From 417d17f1af8f122ddc27c1fd1fed53ab37fe9ae1 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 20:55:47 +0900 Subject: [PATCH 76/81] Support CLASSICAL=1 in analyze_phonons.cpp --- tools/analyze_phonons.cpp | 41 +++++++++++++++++++++++++++++++++------ 1 file changed, 35 insertions(+), 6 deletions(-) diff --git a/tools/analyze_phonons.cpp b/tools/analyze_phonons.cpp index 81120d07..917878d0 100644 --- a/tools/analyze_phonons.cpp +++ b/tools/analyze_phonons.cpp @@ -397,7 +397,11 @@ void calc_tau(int itemp) for (is = beg_s; is < end_s; ++is) { tau_tmp = tau[itemp][ik][is]; - c_tmp = Cv(omega[ik][is], temp[itemp]); + if (classical) { + c_tmp = k_Boltzmann; + } else { + c_tmp = Cv(omega[ik][is], temp[itemp]); + } for (i = 0; i < 3; ++i) { for (j = 0; j < 3; ++j) { @@ -484,7 +488,12 @@ void calc_kappa() for (is = beg_s; is < end_s; ++is) { tau_tmp = tau[it][ik][is]; - c_tmp = Cv(omega[ik][is], temp[it]); + + if (classical) { + c_tmp = k_Boltzmann; + } else { + c_tmp = Cv(omega[ik][is], temp[it]); + } for (i = 0; i < n_weight[ik]; ++i) { for (j = 0; j < 3; ++j) { @@ -548,8 +557,13 @@ void calc_kappa_cumulative(double max_length, double delta_length, int itemp) for (is = beg_s; is < end_s; ++is) { tau_tmp = tau[itemp][ik][is]; - c_tmp = Cv(omega[ik][is], temp[itemp]); + if (classical) { + c_tmp = k_Boltzmann; + } else { + c_tmp = Cv(omega[ik][is], temp[itemp]); + } + vel_tmp = pow(vel[ik][is][0][0], 2) + pow(vel[ik][is][0][1], 2) + pow(vel[ik][is][0][2], 2); @@ -617,7 +631,12 @@ void calc_kappa_cumulative2(double max_length, double delta_length, int itemp, i for (is = beg_s; is < end_s; ++is) { tau_tmp = tau[itemp][ik][is]; - c_tmp = Cv(omega[ik][is], temp[itemp]); + + if (classical) { + c_tmp = k_Boltzmann; + } else { + c_tmp = Cv(omega[ik][is], temp[itemp]); + } for (i = 0; i < nsame; ++i) { @@ -683,7 +702,12 @@ void calc_kappa_boundary(const double len_boundary) for (is = beg_s; is < end_s; ++is) { tau_tmp = tau[it][ik][is]; - c_tmp = Cv(omega[ik][is], temp[it]); + + if (classical) { + c_tmp = k_Boltzmann; + } else { + c_tmp = Cv(omega[ik][is], temp[it]); + } vel_norm = vel[ik][is][0][0] * vel[ik][is][0][0] + vel[ik][is][0][1] * vel[ik][is][0][1] @@ -753,7 +777,12 @@ void calc_kappa_boundary2(double max_length, double delta_length, int itemp, int for (is = beg_s; is < end_s; ++is) { tau_tmp = tau[itemp][ik][is]; - c_tmp = Cv(omega[ik][is], temp[itemp]); + + if (classical) { + c_tmp = k_Boltzmann; + } else { + c_tmp = Cv(omega[ik][is], temp[itemp]); + } for (i = 0; i < nsame; ++i) { From eca762bf999c739fc932aba13c28e91359806d11 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 20:56:42 +0900 Subject: [PATCH 77/81] Format the output message for CLASSICAL --- anphon/phonons.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/anphon/phonons.cpp b/anphon/phonons.cpp index 520de97c..0a9b1fad 100644 --- a/anphon/phonons.cpp +++ b/anphon/phonons.cpp @@ -164,7 +164,9 @@ void PHON::setup_base() std::cout << " Now, move on to phonon calculations." << std::endl; if (thermodynamics->classical) { std::cout << std::endl; - std::cout << " CLASSICAL = 1: Classical approximations will be used for all thermodynamical quantities." << std::endl; + std::cout << " CLASSICAL = 1: Classical approximations will be used" << std::endl; + std::cout << " for all thermodynamic functions." << std::endl; + std::cout << std::endl; } } } From aed2fcea3dd8f4c1955fd1ef4364687a79f331c1 Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 21:37:26 +0900 Subject: [PATCH 78/81] Fix output formats and add description of the CLASSICAL tag. --- anphon/phonon_dos.cpp | 3 ++- anphon/write_phonons.cpp | 2 ++ docs/source/input/inputanphon.rst | 13 +++++++++++++ 3 files changed, 17 insertions(+), 1 deletion(-) diff --git a/anphon/phonon_dos.cpp b/anphon/phonon_dos.cpp index c7380b84..dac68ba0 100644 --- a/anphon/phonon_dos.cpp +++ b/anphon/phonon_dos.cpp @@ -545,10 +545,11 @@ void Dos::calc_dos_scph(double ***eval_anharm, double **dos_scph) for (iT = 0; iT < NT; ++iT) { + std::cout << " T = " << std::setw(5) << Tmin + static_cast(iT) * dT << std::endl; + for (j = 0; j < nk; ++j) { for (k = 0; k < neval; ++k) { eval[k][j] = writes->in_kayser(eval_anharm[iT][j][k]); - // std::cout << eval[k][j] << std::endl; } } diff --git a/anphon/write_phonons.cpp b/anphon/write_phonons.cpp index fdfdfb3a..b21d633b 100644 --- a/anphon/write_phonons.cpp +++ b/anphon/write_phonons.cpp @@ -100,6 +100,8 @@ void Writes::write_input_vars() std::cout << " ISMEAR = " << integration->ismear << "; EPSILON = " << integration->epsilon << std::endl; std::cout << std::endl; + std::cout << " CLASSICAL = " << thermodynamics->classical << std::endl; + std::cout << std::endl; if (phon->mode == "RTA") { std::cout << " RESTART = " << phon->restart_flag << std::endl; diff --git a/docs/source/input/inputanphon.rst b/docs/source/input/inputanphon.rst index 218a9c30..f5488398 100644 --- a/docs/source/input/inputanphon.rst +++ b/docs/source/input/inputanphon.rst @@ -193,6 +193,19 @@ List of input variables ```` +* CLASSICAL-tag = 0 | 1 + + === ======================================================= + 0 Use quantum statistics (default) + 1 Use classical statistics + === ======================================================= + + :Default: 0 + :Type: Integer + :Description: When ``CLASSICAL = 1``, all thermodynamic functions including the occupation function, heat capacity, and mean square displacements are calculated using the classical formlae. This option may be useful when comparing the lattice dynamics and molecular dynamics results. + +```` + * TRISYM-tag : Flag to use symmetry operations to reduce the number of triples of :math:`k` points for self-energy calculations === ======================================================= From 5d45d68b4a31f93b0661763615fc476a621dc89e Mon Sep 17 00:00:00 2001 From: Terumasa TADANO Date: Mon, 20 Nov 2017 21:38:29 +0900 Subject: [PATCH 79/81] Minor change of README.md --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index 698d4938..50a8d34a 100644 --- a/README.md +++ b/README.md @@ -86,7 +86,7 @@ http://alamode.readthedocs.io ## License -Copyright (c) 2014, 2015, 2016 Terumasa Tadano +Copyright (c) 2014--2017 Terumasa Tadano This software is released under the MIT license. For license rights and limitations, see LICENSE.txt file. From 0f9e85dc9b8a6a14ecc8c3423827757d8a7f050c Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Tue, 21 Nov 2017 00:20:25 +0900 Subject: [PATCH 80/81] Minor change of input for the example01 --- example/Si/si_phband.in | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/example/Si/si_phband.in b/example/Si/si_phband.in index 93da6333..9ff06b57 100644 --- a/example/Si/si_phband.in +++ b/example/Si/si_phband.in @@ -1,7 +1,7 @@ &general PREFIX = si222 - MODE = phonons - FCSXML =si222.xml + MODE = phonons + FCSXML = si222.xml NKD = 1; KD = Si MASS = 28.0855 From 66f66099a0e6684f292aa26abfa4020dfa9b68c2 Mon Sep 17 00:00:00 2001 From: Terumasa Tadano Date: Tue, 21 Nov 2017 00:57:39 +0900 Subject: [PATCH 81/81] Added descriptions of version 1.0.0 in the ChangeLog.md --- ChangeLog.md | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/ChangeLog.md b/ChangeLog.md index 08e8694f..9448b89f 100644 --- a/ChangeLog.md +++ b/ChangeLog.md @@ -1,3 +1,24 @@ +# Ver. 1.0.0 (2017-11-21) + +## New + +- Self-consistent phonon calculation (``MODE = SCPH``) +- Ewald summation for the non-analytic term of the dynamical matrix (``NONANALYTIC = 3``). +- Support of the ``CLASSICAL`` option. +- Python auxiliary script for LAMMPS + +## Changes + +- P+ and P- are printed seperately in PREFIX.sps when ``SPS = 1`` +- Use C++11 standard. From this version, the C++ compiler must support the C++11 standard. +- The **anphon** code symmetrize the Born effective charges + +## Fix + +- Loosen the tolerance to detect the multiplicity of force constants. This is an important fix for low symmetry structures. +- Fixed a problem of the restart mode of ``MODE = RTA`` + + # Ver. 0.9.8 (2016-7-14) ## New

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