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cp_control_types.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Defines control structures, which contain the parameters and the
!> settings for the DFT-based calculations.
! **************************************************************************************************
MODULE cp_control_types
USE cp_fm_types, ONLY: cp_fm_release,&
cp_fm_type
USE eeq_input, ONLY: eeq_solver_type
USE input_constants, ONLY: do_full_density,&
rtp_bse_ham_G0W0,&
rtp_method_tddft
USE kinds, ONLY: default_path_length,&
default_string_length,&
dp
USE pair_potential_types, ONLY: pair_potential_p_release,&
pair_potential_p_type
USE qs_cdft_types, ONLY: cdft_control_create,&
cdft_control_release,&
cdft_control_type
USE smeagol_control_types, ONLY: smeagol_control_create,&
smeagol_control_release,&
smeagol_control_type
USE xas_control, ONLY: xas_control_release,&
xas_control_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
! **************************************************************************************************
! \brief Control parameters for pw grids
! **************************************************************************************************
TYPE pw_grid_option
LOGICAL :: spherical = .FALSE.
LOGICAL :: fullspace = .FALSE.
INTEGER, DIMENSION(2) :: distribution_layout = 0
INTEGER :: blocked = 0
END TYPE pw_grid_option
! **************************************************************************************************
! \brief parameters for EMD/RTP calculations involving MO projections
! **************************************************************************************************
TYPE proj_mo_type
INTEGER, DIMENSION(:), ALLOCATABLE :: ref_mo_index
INTEGER :: ref_mo_spin = 1
INTEGER :: ref_nlumo = 0
LOGICAL :: sum_on_all_ref = .FALSE.
INTEGER, DIMENSION(:), ALLOCATABLE :: td_mo_index
REAL(dp), DIMENSION(:), ALLOCATABLE :: td_mo_occ
INTEGER :: td_mo_spin = 1
LOGICAL :: sum_on_all_td = .FALSE.
CHARACTER(LEN=default_path_length) :: ref_mo_file_name = ""
LOGICAL :: propagate_ref = .FALSE.
TYPE(cp_fm_type), DIMENSION(:), &
ALLOCATABLE :: mo_ref
END TYPE proj_mo_type
TYPE proj_mo_p_type
TYPE(proj_mo_type), POINTER :: proj_mo => NULL()
END TYPE proj_mo_p_type
! **************************************************************************************************
! \brief Control parameters for REAL_TIME_PROPAGATION calculations
! **************************************************************************************************
TYPE rtp_control_type
LOGICAL :: converged = .FALSE.
REAL(KIND=dp) :: eps_ener = 0.0_dp
INTEGER :: max_iter = 0
INTEGER :: mat_exp = 0
INTEGER :: propagator = 0
LOGICAL :: fixed_ions = .FALSE.
INTEGER :: rtp_method = rtp_method_tddft
INTEGER :: rtbse_ham = rtp_bse_ham_G0W0
INTEGER :: initial_wfn = 0
REAL(dp) :: eps_exp = 0.0_dp
LOGICAL :: initial_step = .FALSE.
LOGICAL :: hfx_redistribute = .FALSE.
INTEGER :: aspc_order = 0
INTEGER :: sc_check_start = 0
LOGICAL :: apply_wfn_mix_init_restart = .FALSE.
LOGICAL :: apply_delta_pulse = .FALSE.
LOGICAL :: apply_delta_pulse_mag = .FALSE.
LOGICAL :: periodic = .FALSE.
LOGICAL :: linear_scaling = .FALSE.
LOGICAL :: write_restart = .FALSE.
INTEGER :: mcweeny_max_iter = 0
INTEGER :: acc_ref = 0
REAL(dp) :: mcweeny_eps = 0.0_dp
INTEGER, DIMENSION(3) :: delta_pulse_direction = 0
REAL(KIND=dp) :: delta_pulse_scale = 0.0_dp
LOGICAL :: velocity_gauge = .FALSE.
REAL(KIND=dp), DIMENSION(3) :: field = 0.0_dp
REAL(KIND=dp), DIMENSION(3) :: vec_pot = 0.0_dp
LOGICAL :: nl_gauge_transform = .FALSE.
LOGICAL :: is_proj_mo = .FALSE.
TYPE(proj_mo_p_type), DIMENSION(:), &
POINTER :: proj_mo_list => NULL()
END TYPE rtp_control_type
! **************************************************************************************************
! \brief Control parameters for DFTB calculations
! **************************************************************************************************
TYPE dftb_control_type
LOGICAL :: self_consistent = .FALSE.
LOGICAL :: orthogonal_basis = .FALSE.
LOGICAL :: dispersion = .FALSE.
INTEGER :: dispersion_type = 0
LOGICAL :: dftb3_diagonal = .FALSE.
LOGICAL :: hb_sr_damp = .FALSE.
REAL(KIND=dp) :: hb_sr_para = 0.0_dp
REAL(KIND=dp) :: eps_disp = 0.0_dp
REAL(KIND=dp) :: epscn = 0.0_dp
REAL(KIND=dp) :: exp_pre = 0.0_dp
REAL(KIND=dp) :: scaling = 0.0_dp
REAL(KIND=dp) :: rcdisp = 0.0_dp
REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
REAL(KIND=dp), DIMENSION(4) :: sd3bj = 0.0_dp
LOGICAL :: do_ewald = .FALSE.
CHARACTER(LEN=default_path_length) :: sk_file_path = ""
CHARACTER(LEN=default_path_length) :: sk_file_list = ""
CHARACTER(LEN=default_string_length), &
DIMENSION(:, :), POINTER :: sk_pair_list => NULL()
CHARACTER(LEN=default_path_length) :: uff_force_field = ""
CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
END TYPE dftb_control_type
! **************************************************************************************************
! \brief Control parameters for xTB calculations
! **************************************************************************************************
TYPE xtb_control_type
!
INTEGER :: gfn_type = 1
!
LOGICAL :: do_ewald = .FALSE.
!
INTEGER :: sto_ng = 0
INTEGER :: h_sto_ng = 0
!
INTEGER :: vdw_type = -1
CHARACTER(LEN=default_path_length) :: parameter_file_path = ""
CHARACTER(LEN=default_path_length) :: parameter_file_name = ""
!
CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
REAL(KIND=dp) :: epscn = 0.0_dp
REAL(KIND=dp) :: rcdisp = 0.0_dp
REAL(KIND=dp) :: s6 = 0.0_dp, s8 = 0.0_dp
REAL(KIND=dp) :: a1 = 0.0_dp, a2 = 0.0_dp
!
REAL(KIND=dp) :: ks = 0.0_dp, kp = 0.0_dp, kd = 0.0_dp, ksp = 0.0_dp, k2sh = 0.0_dp
REAL(KIND=dp) :: kg = 0.0_dp, kf = 0.0_dp
REAL(KIND=dp) :: kcns = 0.0_dp, kcnp = 0.0_dp, kcnd = 0.0_dp
REAL(KIND=dp) :: ken = 0.0_dp
REAL(KIND=dp) :: ksen = 0.0_dp, kpen = 0.0_dp, kden = 0.0_dp
REAL(KIND=dp) :: ben = 0.0_dp
REAL(KIND=dp) :: kxr = 0.0_dp, kx2 = 0.0_dp
REAL(KIND=dp) :: enscale = 0.0_dp
!
LOGICAL :: xb_interaction = .FALSE.
LOGICAL :: do_nonbonded = .FALSE.
LOGICAL :: coulomb_interaction = .FALSE.
LOGICAL :: coulomb_lr = .FALSE.
LOGICAL :: tb3_interaction = .FALSE.
LOGICAL :: check_atomic_charges = .FALSE.
!
REAL(KIND=dp) :: xb_radius = 0.0_dp
REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
!
CHARACTER(LEN=default_string_length), &
DIMENSION(:, :), POINTER :: kab_param => NULL()
INTEGER, DIMENSION(:, :), POINTER :: kab_types => NULL()
INTEGER :: kab_nval = 0
REAL, DIMENSION(:), POINTER :: kab_vals => NULL()
!
TYPE(pair_potential_p_type), POINTER :: nonbonded => NULL()
REAL(KIND=dp) :: eps_pair = 0.0_dp
REAL(KIND=dp), DIMENSION(:, :), &
POINTER :: rcpair => NULL()
!
! SRB terms
REAL(KIND=dp) :: ksrb = 0.0_dp, esrb = 0.0_dp, gscal = 0.0_dp
REAL(KIND=dp) :: c1srb = 0.0_dp, c2srb = 0.0_dp, shift = 0.0_dp
!
! EN shift in EEQ (molecular=1 or crystaline=2)
INTEGER :: enshift_type = 1
TYPE(eeq_solver_type) :: eeq_sparam ! parameters for EEQ solver
END TYPE xtb_control_type
! **************************************************************************************************
! \brief Control parameters for semi empirical calculations
! **************************************************************************************************
TYPE semi_empirical_control_type
LOGICAL :: orthogonal_basis = .FALSE.
LOGICAL :: analytical_gradients = .FALSE.
LOGICAL :: force_kdsod_EX = .FALSE.
LOGICAL :: do_ewald = .FALSE., do_ewald_r3 = .FALSE., do_ewald_gks = .FALSE.
INTEGER :: integral_screening = 0, periodic_type = 0
INTEGER :: max_multipole = 0
INTEGER :: ga_ncells = 0
REAL(KIND=dp) :: delta = 0.0_dp
! Dispersion pair potential
LOGICAL :: dispersion = .FALSE.
REAL(KIND=dp) :: rcdisp = 0.0_dp
REAL(KIND=dp) :: epscn = 0.0_dp
REAL(KIND=dp), DIMENSION(3) :: sd3 = 0.0_dp
CHARACTER(LEN=default_path_length) :: dispersion_parameter_file = ""
! Parameters controlling the evaluation of the integrals
REAL(KIND=dp) :: cutoff_lrc = 0.0_dp, taper_lrc = 0.0_dp, range_lrc = 0.0_dp
REAL(KIND=dp) :: cutoff_cou = 0.0_dp, taper_cou = 0.0_dp, range_cou = 0.0_dp
REAL(KIND=dp) :: cutoff_exc = 0.0_dp, taper_exc = 0.0_dp, range_exc = 0.0_dp
REAL(KIND=dp) :: taper_scr = 0.0_dp, range_scr = 0.0_dp
END TYPE semi_empirical_control_type
! **************************************************************************************************
! \brief Control parameters for GAPW method within QUICKSTEP ***
! **************************************************************************************************
TYPE gapw_control_type
INTEGER :: basis_1c = 0
REAL(KIND=dp) :: eps_fit = 0.0_dp, &
eps_iso = 0.0_dp, &
eps_Vrho0 = 0.0_dp, &
eps_svd = 0.0_dp, &
eps_cpc = 0.0_dp
INTEGER :: ladd_rho0 = 0, &
lmax_rho0 = 0, &
lmax_sphere = 0, &
quadrature = 0
LOGICAL :: lrho1_eq_lrho0 = .FALSE.
LOGICAL :: alpha0_hard_from_input = .FALSE., &
force_paw = .FALSE., &
non_paw_atoms = .FALSE., &
nopaw_as_gpw = .FALSE.
REAL(KIND=dp) :: alpha0_hard = 0.0_dp
REAL(KIND=dp) :: max_rad_local = 0.0_dp
END TYPE gapw_control_type
! **************************************************************************************************
! \brief parameters for calculations involving a time dependent electric field
! **************************************************************************************************
TYPE efield_type
REAL(KIND=dp) :: actual_time = 0.0_dp
REAL(KIND=dp), DIMENSION(:), POINTER :: polarisation => NULL()
INTEGER :: envelop_id = 0
REAL(KIND=dp), DIMENSION(:), POINTER :: envelop_r_vars => NULL()
INTEGER, DIMENSION(:), POINTER :: envelop_i_vars => NULL()
REAL(KIND=dp) :: strength = 0.0_dp
REAL(KIND=dp) :: phase_offset = 0.0_dp
REAL(KIND=dp) :: wavelength = 0.0_dp
REAL(KIND=dp), DIMENSION(3) :: vec_pot_initial = 0.0_dp
END TYPE efield_type
TYPE efield_p_type
TYPE(efield_type), POINTER :: efield => NULL()
END TYPE efield_p_type
! **************************************************************************************************
! \brief parameters for calculations involving a time dependent electric field
! **************************************************************************************************
TYPE period_efield_type
LOGICAL :: displacement_field = .FALSE.
REAL(KIND=dp), DIMENSION(3) :: polarisation = 0.0_dp
REAL(KIND=dp), DIMENSION(3) :: d_filter = 0.0_dp
REAL(KIND=dp) :: strength = 0.0_dp
END TYPE period_efield_type
! **************************************************************************************************
! \brief some parameters useful for mulliken_restraints
! **************************************************************************************************
TYPE mulliken_restraint_type
REAL(KIND=dp) :: strength = 0.0_dp
REAL(KIND=dp) :: TARGET = 0.0_dp
INTEGER :: natoms = 0
INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
END TYPE mulliken_restraint_type
! **************************************************************************************************
! \brief some parameters useful for ddapc_restraints
! **************************************************************************************************
TYPE ddapc_restraint_type
INTEGER :: ref_count = 0
REAL(KIND=dp) :: strength = 0.0_dp
REAL(KIND=dp) :: TARGET = 0.0_dp
REAL(KIND=dp) :: ddapc_order_p = 0.0_dp
INTEGER :: functional_form = 0
INTEGER :: natoms = 0
INTEGER, POINTER, DIMENSION(:) :: atoms => NULL()
REAL(KIND=dp), POINTER, DIMENSION(:) :: coeff => NULL()
INTEGER :: density_type = 0
END TYPE ddapc_restraint_type
! **************************************************************************************************
! \brief some parameters useful for s2_restraints
! **************************************************************************************************
TYPE s2_restraint_type
REAL(KIND=dp) :: strength = 0.0_dp
REAL(KIND=dp) :: TARGET = 0.0_dp
REAL(KIND=dp) :: s2_order_p = 0.0_dp
INTEGER :: functional_form = 0
END TYPE s2_restraint_type
! **************************************************************************************************
! \brief some parameters useful for auxiliary density matrix method
! **************************************************************************************************
TYPE admm_block_type
INTEGER, DIMENSION(:), ALLOCATABLE :: list
END TYPE admm_block_type
TYPE admm_control_type
REAL(KIND=dp) :: eps_filter = 0.0_dp
INTEGER :: admm_type = 0
INTEGER :: purification_method = 0
INTEGER :: method = 0
LOGICAL :: charge_constrain = .FALSE.
INTEGER :: scaling_model = 0
INTEGER :: aux_exch_func = 0
LOGICAL :: aux_exch_func_param = .FALSE.
REAL(KIND=dp), DIMENSION(3) :: aux_x_param = 0.0_dp
TYPE(admm_block_type), DIMENSION(:), &
ALLOCATABLE :: blocks
END TYPE admm_control_type
! **************************************************************************************************
! \brief Parameters for external potential
! **************************************************************************************************
TYPE expot_control_type
LOGICAL :: read_from_cube = .FALSE.
LOGICAL :: maxwell_solver = .FALSE.
LOGICAL :: static = .FALSE.
REAL(KIND=dp) :: scaling_factor = 0.0_dp
END TYPE expot_control_type
! **************************************************************************************************
! \brief Parameters useful for Maxwell equation evaluation of external potential
! **************************************************************************************************
TYPE maxwell_control_type
LOGICAL :: log_test = .FALSE.
INTEGER :: int_test = 0
REAL(KIND=dp) :: real_test = 0.0_dp
END TYPE maxwell_control_type
! **************************************************************************************************
! \brief Control parameters for a QUICKSTEP and KIM-GORDON calculation ***
! eps_pgf_orb: Cutoff value for the interaction of the primitive
! Gaussian-type functions (primitive basis functions).
! **************************************************************************************************
TYPE qs_control_type
INTEGER :: method_id = 0
REAL(KIND=dp) :: eps_core_charge = 0.0_dp, &
eps_kg_orb = 0.0_dp, &
eps_pgf_orb = 0.0_dp, &
eps_ppl = 0.0_dp, &
eps_ppnl = 0.0_dp, &
eps_rho_gspace = 0.0_dp, &
eps_rho_rspace = 0.0_dp, &
eps_filter_matrix = 0.0_dp, &
eps_gvg_rspace = 0.0_dp, &
progression_factor = 0.0_dp, &
relative_cutoff = 0.0_dp
LOGICAL :: do_almo_scf = .FALSE.
LOGICAL :: do_ls_scf = .FALSE.
LOGICAL :: do_kg = .FALSE.
LOGICAL :: commensurate_mgrids = .FALSE.
LOGICAL :: realspace_mgrids = .FALSE.
LOGICAL :: gapw = .FALSE., gapw_xc = .FALSE., gpw = .FALSE., pao = .FALSE.
LOGICAL :: lrigpw = .FALSE., rigpw = .FALSE.
LOGICAL :: lri_optbas = .FALSE.
LOGICAL :: ofgpw = .FALSE.
LOGICAL :: dftb = .FALSE.
LOGICAL :: xtb = .FALSE.
LOGICAL :: semi_empirical = .FALSE.
LOGICAL :: mulliken_restraint = .FALSE.
LOGICAL :: ddapc_restraint = .FALSE.
LOGICAL :: ddapc_restraint_is_spin = .FALSE.
LOGICAL :: ddapc_explicit_potential = .FALSE.
LOGICAL :: cdft = .FALSE.
LOGICAL :: et_coupling_calc = .FALSE.
LOGICAL :: s2_restraint = .FALSE.
INTEGER :: do_ppl_method = 0
INTEGER :: wf_interpolation_method_nr = 0
INTEGER :: wf_extrapolation_order = 0
INTEGER :: periodicity = 0
REAL(KIND=dp) :: pairlist_radius = 0.0_dp
REAL(KIND=dp) :: cutoff = 0.0_dp
REAL(KIND=dp), DIMENSION(:), POINTER :: e_cutoff => NULL()
TYPE(mulliken_restraint_type), &
POINTER :: mulliken_restraint_control => NULL()
TYPE(ddapc_restraint_type), &
DIMENSION(:), POINTER :: ddapc_restraint_control => NULL()
TYPE(cdft_control_type), POINTER :: cdft_control => NULL()
TYPE(s2_restraint_type), POINTER :: s2_restraint_control => NULL()
TYPE(dftb_control_type), POINTER :: dftb_control => NULL()
TYPE(xtb_control_type), POINTER :: xtb_control => NULL()
TYPE(semi_empirical_control_type), &
POINTER :: se_control => NULL()
TYPE(gapw_control_type), POINTER :: gapw_control => NULL()
TYPE(pw_grid_option) :: pw_grid_opt = pw_grid_option()
LOGICAL :: skip_load_balance_distributed = .FALSE.
! Types of subsystems for embedding
LOGICAL :: ref_embed_subsys = .FALSE.
LOGICAL :: cluster_embed_subsys = .FALSE.
LOGICAL :: high_level_embed_subsys = .FALSE.
LOGICAL :: dfet_embedded = .FALSE.
LOGICAL :: dmfet_embedded = .FALSE.
END TYPE qs_control_type
! **************************************************************************************************
! \brief Control parameters for the SCCS models
! **************************************************************************************************
TYPE sccs_control_type
LOGICAL :: sccs_activated = .FALSE.
INTEGER :: derivative_method = 0, &
max_iter = 0, &
method_id = 0
REAL(KIND=dp) :: alpha_solvent = 0.0_dp, &
beta = 0.0_dp, &
beta_solvent = 0.0_dp, &
delta_rho = 0.0_dp, &
eps_sccs = 0.0_dp, &
eps_scf = 0.0_dp, &
epsilon_solvent = 0.0_dp, &
gamma_solvent = 0.0_dp, &
mixing = 0.0_dp, &
rho_zero = 0.0_dp, &
rho_max = 0.0_dp, &
rho_min = 0.0_dp
END TYPE sccs_control_type
! **************************************************************************************************
! \brief Control parameters for a TIME-DEPENDENT PERTURBATION calculation
! \par ATTRIBUTES
! - n_ev : number of eigenvalues to calculate
! - n_reortho : how many time to reorthogonalize (in the lanczos algorithm)
! - do_kernel : wether to evaluate the kernel (this is a debugging option)
! - res_etype : { SINGLET | TRIPLET } which excitations
! to calculate
! - lumos_eigenvalues : holds the eigenvalues of the lumos (if calculated in QS)
!
! \par NOTES
! The lumos are helpful in choosing a initial vector for the TDDFPT
! calculation, since they can be used to construct the solutions of the
! TDDFPT operator without the perturbation kernel.
! **************************************************************************************************
TYPE tddfpt_control_type
TYPE(cp_fm_type), DIMENSION(:), &
POINTER :: lumos => NULL()
REAL(KIND=dp) :: tolerance = 0.0_dp
INTEGER :: n_ev = 0
INTEGER :: max_kv = 0
INTEGER :: n_restarts = 0
INTEGER :: n_reortho = 0
LOGICAL :: do_kernel = .FALSE.
LOGICAL :: lsd_singlets = .FALSE.
LOGICAL :: invert_S = .FALSE.
LOGICAL :: precond = .FALSE.
LOGICAL :: drho_by_collocation = .FALSE.
LOGICAL :: use_kinetic_energy_density = .FALSE.
INTEGER :: res_etype = 0
INTEGER :: diag_method = 0
INTEGER :: oe_corr = 0
INTEGER :: sic_method_id = 0
INTEGER :: sic_list_id = 0
REAL(KIND=dp) :: sic_scaling_a = 0.0_dp, sic_scaling_b = 0.0_dp
REAL(KIND=dp), DIMENSION(:, :), &
POINTER :: lumos_eigenvalues => NULL()
END TYPE tddfpt_control_type
! **************************************************************************************************
! \brief Control parameters for simplified Tamm Dancoff approximation (sTDA)
! \par ATTRIBUTES
! \par NOTES
! **************************************************************************************************
TYPE stda_control_type
LOGICAL :: do_ewald = .FALSE.
LOGICAL :: do_exchange = .FALSE.
REAL(KIND=dp) :: hfx_fraction = 0.0_dp
REAL(KIND=dp) :: eps_td_filter = 0.0_dp
REAL(KIND=dp) :: mn_alpha = 0.0_dp
REAL(KIND=dp) :: mn_beta = 0.0_dp
REAL(KIND=dp) :: coulomb_sr_cut = 0.0_dp
REAL(KIND=dp) :: coulomb_sr_eps = 0.0_dp
END TYPE stda_control_type
! **************************************************************************************************
! \brief Control parameters for smeared occupation
! \par ATTRIBUTES
! \par NOTES
! **************************************************************************************************
TYPE smeared_type
REAL(KIND=dp), DIMENSION(:), POINTER :: fermia => NULL()
REAL(KIND=dp), DIMENSION(:, :), POINTER :: fermib => NULL()
END TYPE smeared_type
! **************************************************************************************************
! \brief Control parameters for a Time-Dependent DFT calculation.
! **************************************************************************************************
TYPE tddfpt2_control_type
!> compute TDDFPT excitation energies and oscillator strengths
LOGICAL :: enabled = .FALSE.
!> number of excited states to converge
INTEGER :: nstates = 0
!> maximal number of iterations to be performed
INTEGER :: niters = 0
!> maximal number of Krylov space vectors
INTEGER :: nkvs = 0
!> number of unoccupied (virtual) molecular orbitals to consider
INTEGER :: nlumo = 0
!> minimal number of MPI processes to be used per excited state
INTEGER :: nprocs = 0
!> type of kernel function/approximation to use
INTEGER :: kernel = 0
!> for full kernel, do we have HFX/ADMM
LOGICAL :: do_hfx = .FALSE.
LOGICAL :: do_admm = .FALSE.
!> for full kernel, do we have short-range/long-range HFX and/or Kxc potential
LOGICAL :: do_hfxsr = .FALSE.
LOGICAL :: hfxsr_re_int = .TRUE.
INTEGER :: hfxsr_primbas = 0
LOGICAL :: do_hfxlr = .FALSE.
REAL(KIND=dp) :: hfxlr_rcut = 0.0_dp, hfxlr_scale = 0.0_dp
LOGICAL :: do_exck = .FALSE.
!> options used in sTDA calculation (Kernel)
TYPE(stda_control_type) :: stda_control = stda_control_type()
!> algorithm to correct orbital energies
INTEGER :: oe_corr = 0
!> eigenvalue shifts
REAL(KIND=dp) :: ev_shift = 0.0_dp, eos_shift = 0.0_dp
!> target accuracy
REAL(kind=dp) :: conv = 0.0_dp
!> the smallest excitation amplitude to print
REAL(kind=dp) :: min_excitation_amplitude = 0.0_dp
!> threshold which controls when two wave functions considered to be orthogonal:
!> maxabs(Ci^T * S * Cj) <= orthogonal_eps
REAL(kind=dp) :: orthogonal_eps = 0.0_dp
!> read guess wave functions from restart file if exists
LOGICAL :: is_restart = .FALSE.
!> compute triplet excited states using spin-unpolarised molecular orbitals
LOGICAL :: rks_triplets = .FALSE.
!> local resolution of identity for Coulomb contribution
LOGICAL :: do_lrigpw = .FALSE.
!> smeared occupation
LOGICAL :: do_smearing = .FALSE.
! automatic generation of auxiliary basis for LRI-TDDFT
INTEGER :: auto_basis_p_lri_aux = 1
!> use symmetric definition of ADMM Kernel correction
LOGICAL :: admm_symm = .FALSE.
!> Use/Ignore possible ADMM Kernel XC correction
LOGICAL :: admm_xc_correction = .FALSE.
!
! DIPOLE_MOMENTS subsection
!
! form of the dipole operator used to compute oscillator strengths
INTEGER :: dipole_form = 0
!> type of the reference point used for calculation of electrostatic dipole moments
INTEGER :: dipole_reference = 0
!> user-defined reference point
REAL(kind=dp), DIMENSION(:), POINTER :: dipole_ref_point => NULL()
!
! SOC subsection
LOGICAL :: do_soc = .FALSE.
!
! MGRID subsection
!
!> number of plain-wave grids
INTEGER :: mgrid_ngrids = 0
!> create commensurate grids (progression factor and cutoff values of sub-grids will be ignored)
LOGICAL :: mgrid_commensurate_mgrids = .FALSE.
!> signals that MGRID section has been explicitly given. Other mgrid_* variables
!> are not initialised when it is equal to .FALSE. as in this case the default
!> set of plain-wave grids will be used
LOGICAL :: mgrid_is_explicit = .FALSE.
!> same as qs_control%realspace_mgrids
LOGICAL :: mgrid_realspace_mgrids = .FALSE.
!> do not perform load balancing
LOGICAL :: mgrid_skip_load_balance = .FALSE.
!> cutoff value at the finest grid level
REAL(kind=dp) :: mgrid_cutoff = 0.0_dp
!> cutoff at the next grid level will be smaller then the cutoff
!> at the current grid by this number of times
REAL(kind=dp) :: mgrid_progression_factor = 0.0_dp
!> cutoff that determines to which grid a particular Gaussian function will be mapped
REAL(kind=dp) :: mgrid_relative_cutoff = 0.0_dp
!> manually provided the list of cutoff values for each grid level
!> (when it is null(), the cutoff values will be assigned automatically)
REAL(kind=dp), DIMENSION(:), POINTER :: mgrid_e_cutoff => NULL()
!> Parameter for smeared occupation TDA
TYPE(smeared_type), DIMENSION(:), POINTER :: smeared_occup => NULL()
END TYPE tddfpt2_control_type
! **************************************************************************************************
! \brief Control parameters for a DFT calculation
! \par History
! 10.2019 added variables related to surface dipole correction [Soumya Ghosh]
! **************************************************************************************************
TYPE dft_control_type
TYPE(admm_control_type), POINTER :: admm_control => NULL()
TYPE(period_efield_type), POINTER :: period_efield => NULL()
TYPE(qs_control_type), POINTER :: qs_control => NULL()
TYPE(rtp_control_type), POINTER :: rtp_control => NULL()
TYPE(sccs_control_type), POINTER :: sccs_control => NULL()
TYPE(tddfpt_control_type), POINTER :: tddfpt_control => NULL()
TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control => NULL()
TYPE(xas_control_type), POINTER :: xas_control => NULL()
TYPE(expot_control_type), POINTER :: expot_control => NULL()
TYPE(maxwell_control_type), POINTER :: maxwell_control => NULL()
TYPE(smeagol_control_type), POINTER :: smeagol_control => NULL()
TYPE(efield_p_type), POINTER, &
DIMENSION(:) :: efield_fields => NULL()
INTEGER :: nspins = 0, &
charge = 0, &
multiplicity = 0, &
sic_method_id = 0, &
plus_u_method_id = 0, &
dir_surf_dip = 0, &
nimages = 1
INTEGER :: sic_list_id = 0
INTEGER :: auto_basis_ri_aux = 1, &
auto_basis_aux_fit = 1, &
auto_basis_lri_aux = 1, &
auto_basis_p_lri_aux = 1, &
auto_basis_ri_hxc = 1, &
auto_basis_ri_xas = 1, &
auto_basis_ri_hfx = 1
REAL(KIND=dp) :: relax_multiplicity = 0.0_dp, &
sic_scaling_a = 0.0_dp, &
sic_scaling_b = 0.0_dp, &
pos_dir_surf_dip = 0.0_dp
LOGICAL :: do_tddfpt_calculation = .FALSE., &
do_xas_calculation = .FALSE., &
do_xas_tdp_calculation = .FALSE., &
drho_by_collocation = .FALSE., &
use_kinetic_energy_density = .FALSE., &
restricted = .FALSE., &
roks = .FALSE., &
uks = .FALSE., &
lsd = .FALSE., &
dft_plus_u = .FALSE., &
apply_efield = .FALSE., &
apply_efield_field = .FALSE., &
apply_vector_potential = .FALSE., &
apply_period_efield = .FALSE., &
apply_external_potential = .FALSE., &
eval_external_potential = .FALSE., &
do_admm = .FALSE., &
do_admm_dm = .FALSE., &
do_admm_mo = .FALSE., &
smear = .FALSE., &
low_spin_roks = .FALSE., &
apply_external_density = .FALSE., &
read_external_density = .FALSE., &
apply_external_vxc = .FALSE., &
read_external_vxc = .FALSE., &
correct_surf_dip = .FALSE., &
surf_dip_correct_switch = .FALSE., &
switch_surf_dip = .FALSE., &
correct_el_density_dip = .FALSE., &
do_sccs = .FALSE., &
apply_embed_pot = .FALSE., &
apply_dmfet_pot = .FALSE.
END TYPE dft_control_type
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_control_types'
! Public data types
PUBLIC :: dft_control_type, &
qs_control_type, &
gapw_control_type, &
tddfpt_control_type, &
tddfpt2_control_type, &
proj_mo_type, &
efield_type, &
mulliken_restraint_type, &
ddapc_restraint_type, &
dftb_control_type, &
xtb_control_type, &
semi_empirical_control_type, &
s2_restraint_type, &
admm_control_type, &
maxwell_control_type, &
expot_control_type, &
rtp_control_type, &
sccs_control_type, &
stda_control_type, &
smeared_type
! Public subroutines
PUBLIC :: dft_control_release, &
dft_control_create, &
tddfpt_control_create, &
admm_control_create, &
admm_control_release, &
maxwell_control_create, &
expot_control_create, &
ddapc_control_create
CONTAINS
! **************************************************************************************************
!> \brief create the mulliken_restraint_type
!> \param mulliken_restraint_control ...
!> \par History
!> 02.2005 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE mulliken_control_create(mulliken_restraint_control)
TYPE(mulliken_restraint_type), INTENT(OUT) :: mulliken_restraint_control
mulliken_restraint_control%strength = 0.1_dp
mulliken_restraint_control%target = 1.0_dp
mulliken_restraint_control%natoms = 0
NULLIFY (mulliken_restraint_control%atoms)
END SUBROUTINE mulliken_control_create
! **************************************************************************************************
!> \brief release the mulliken_restraint_type
!> \param mulliken_restraint_control ...
!> \par History
!> 02.2005 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE mulliken_control_release(mulliken_restraint_control)
TYPE(mulliken_restraint_type), INTENT(INOUT) :: mulliken_restraint_control
IF (ASSOCIATED(mulliken_restraint_control%atoms)) &
DEALLOCATE (mulliken_restraint_control%atoms)
mulliken_restraint_control%strength = 0.0_dp
mulliken_restraint_control%target = 0.0_dp
mulliken_restraint_control%natoms = 0
END SUBROUTINE mulliken_control_release
! **************************************************************************************************
!> \brief create the ddapc_restraint_type
!> \param ddapc_restraint_control ...
!> \par History
!> 02.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE ddapc_control_create(ddapc_restraint_control)
TYPE(ddapc_restraint_type), INTENT(OUT) :: ddapc_restraint_control
ddapc_restraint_control%density_type = do_full_density
ddapc_restraint_control%strength = 0.1_dp
ddapc_restraint_control%ddapc_order_p = 0.0_dp
ddapc_restraint_control%functional_form = -1
ddapc_restraint_control%target = 1.0_dp
ddapc_restraint_control%natoms = 0
NULLIFY (ddapc_restraint_control%atoms)
NULLIFY (ddapc_restraint_control%coeff)
END SUBROUTINE ddapc_control_create
! **************************************************************************************************
!> \brief release the ddapc_restraint_type
!> \param ddapc_restraint_control ...
!> \par History
!> 02.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE ddapc_control_release(ddapc_restraint_control)
TYPE(ddapc_restraint_type), INTENT(INOUT) :: ddapc_restraint_control
IF (ASSOCIATED(ddapc_restraint_control%atoms)) &
DEALLOCATE (ddapc_restraint_control%atoms)
IF (ASSOCIATED(ddapc_restraint_control%coeff)) &
DEALLOCATE (ddapc_restraint_control%coeff)
ddapc_restraint_control%strength = 0.0_dp
ddapc_restraint_control%target = 0.0_dp
ddapc_restraint_control%natoms = 0
END SUBROUTINE ddapc_control_release
! **************************************************************************************************
!> \brief create the s2_restraint_type
!> \param s2_restraint_control ...
!> \par History
!> 03.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE s2_control_create(s2_restraint_control)
TYPE(s2_restraint_type), INTENT(OUT) :: s2_restraint_control
s2_restraint_control%strength = 0.1_dp
s2_restraint_control%s2_order_p = 0.0_dp
s2_restraint_control%functional_form = -1
s2_restraint_control%target = 1.0_dp
END SUBROUTINE s2_control_create
! **************************************************************************************************
!> \brief release the s2_restraint_type
!> \param s2_restraint_control ...
!> \par History
!> 03.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE s2_control_release(s2_restraint_control)
TYPE(s2_restraint_type), INTENT(INOUT) :: s2_restraint_control
s2_restraint_control%strength = 0.0_dp
s2_restraint_control%target = 0.0_dp
END SUBROUTINE s2_control_release
! **************************************************************************************************
!> \brief allocates and perform a very basic initialization
!> \param dft_control the object to create
!> \par History
!> 02.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
SUBROUTINE dft_control_create(dft_control)
TYPE(dft_control_type), INTENT(OUT) :: dft_control
NULLIFY (dft_control%xas_control)
NULLIFY (dft_control%qs_control)
NULLIFY (dft_control%tddfpt_control)
NULLIFY (dft_control%tddfpt2_control)
NULLIFY (dft_control%efield_fields)
NULLIFY (dft_control%period_efield)
NULLIFY (dft_control%admm_control)
NULLIFY (dft_control%expot_control)
NULLIFY (dft_control%maxwell_control)
NULLIFY (dft_control%smeagol_control)
NULLIFY (dft_control%rtp_control)
NULLIFY (dft_control%sccs_control)
dft_control%do_sccs = .FALSE.
dft_control%apply_embed_pot = .FALSE.
dft_control%apply_dmfet_pot = .FALSE.
CALL qs_control_create(dft_control%qs_control)
CALL tddfpt2_control_create(dft_control%tddfpt2_control)
CALL smeagol_control_create(dft_control%smeagol_control)
END SUBROUTINE dft_control_create
! **************************************************************************************************
!> \brief ...
!> \param dft_control ...
!> \par History
!> 02.2003 created [fawzi]
!> \author fawzi
! **************************************************************************************************
SUBROUTINE dft_control_release(dft_control)
TYPE(dft_control_type), INTENT(INOUT) :: dft_control
CALL qs_control_release(dft_control%qs_control)
CALL tddfpt_control_release(dft_control%tddfpt_control)
CALL tddfpt2_control_release(dft_control%tddfpt2_control)
IF (ASSOCIATED(dft_control%xas_control)) THEN
CALL xas_control_release(dft_control%xas_control)
DEALLOCATE (dft_control%xas_control)
END IF
CALL admm_control_release(dft_control%admm_control)
CALL expot_control_release(dft_control%expot_control)
CALL maxwell_control_release(dft_control%maxwell_control)
CALL smeagol_control_release(dft_control%smeagol_control)
CALL efield_fields_release(dft_control%efield_fields)
IF (ASSOCIATED(dft_control%sccs_control)) DEALLOCATE (dft_control%sccs_control)
IF (ASSOCIATED(dft_control%period_efield)) THEN
DEALLOCATE (dft_control%period_efield)
END IF
IF (ASSOCIATED(dft_control%rtp_control)) THEN
CALL proj_mo_list_release(dft_control%rtp_control%proj_mo_list)
DEALLOCATE (dft_control%rtp_control)
END IF
END SUBROUTINE dft_control_release
! **************************************************************************************************
!> \brief ...
!> \param qs_control ...
! **************************************************************************************************
SUBROUTINE qs_control_create(qs_control)
TYPE(qs_control_type), POINTER :: qs_control
CPASSERT(.NOT. ASSOCIATED(qs_control))
ALLOCATE (qs_control)
NULLIFY (qs_control%e_cutoff)
NULLIFY (qs_control%gapw_control)
NULLIFY (qs_control%mulliken_restraint_control)
NULLIFY (qs_control%ddapc_restraint_control)
NULLIFY (qs_control%s2_restraint_control)
NULLIFY (qs_control%se_control)
NULLIFY (qs_control%dftb_control)
NULLIFY (qs_control%xtb_control)
NULLIFY (qs_control%cdft_control)
NULLIFY (qs_control%ddapc_restraint_control)
ALLOCATE (qs_control%mulliken_restraint_control)
CALL mulliken_control_create(qs_control%mulliken_restraint_control)
ALLOCATE (qs_control%s2_restraint_control)
CALL s2_control_create(qs_control%s2_restraint_control)
ALLOCATE (qs_control%gapw_control)
CALL se_control_create(qs_control%se_control)
CALL dftb_control_create(qs_control%dftb_control)
CALL xtb_control_create(qs_control%xtb_control)
ALLOCATE (qs_control%cdft_control)
CALL cdft_control_create(qs_control%cdft_control)
END SUBROUTINE qs_control_create
! **************************************************************************************************
!> \brief ...
!> \param qs_control ...
! **************************************************************************************************
SUBROUTINE qs_control_release(qs_control)
TYPE(qs_control_type), POINTER :: qs_control
INTEGER :: i
IF (ASSOCIATED(qs_control)) THEN
CALL mulliken_control_release(qs_control%mulliken_restraint_control)
DEALLOCATE (qs_control%mulliken_restraint_control)
CALL s2_control_release(qs_control%s2_restraint_control)
DEALLOCATE (qs_control%s2_restraint_control)
CALL se_control_release(qs_control%se_control)
CALL dftb_control_release(qs_control%dftb_control)
CALL xtb_control_release(qs_control%xtb_control)
IF (ASSOCIATED(qs_control%cdft_control)) THEN
CALL cdft_control_release(qs_control%cdft_control)
DEALLOCATE (qs_control%cdft_control)
END IF
IF (ASSOCIATED(qs_control%e_cutoff)) THEN
DEALLOCATE (qs_control%e_cutoff)
END IF
IF (ASSOCIATED(qs_control%gapw_control)) THEN
DEALLOCATE (qs_control%gapw_control)
END IF
IF (ASSOCIATED(qs_control%ddapc_restraint_control)) THEN
DO i = 1, SIZE(qs_control%ddapc_restraint_control)
CALL ddapc_control_release(qs_control%ddapc_restraint_control(i))
END DO
DEALLOCATE (qs_control%ddapc_restraint_control)
END IF
DEALLOCATE (qs_control)
END IF
END SUBROUTINE qs_control_release
! **************************************************************************************************
!> \brief ...
!> \param tddfpt_control ...
! **************************************************************************************************
SUBROUTINE tddfpt_control_create(tddfpt_control)
TYPE(tddfpt_control_type), POINTER :: tddfpt_control
CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
ALLOCATE (tddfpt_control)
NULLIFY (tddfpt_control%lumos)
NULLIFY (tddfpt_control%lumos_eigenvalues)
END SUBROUTINE tddfpt_control_create
! **************************************************************************************************
!> \brief ...
!> \param tddfpt_control ...
! **************************************************************************************************
SUBROUTINE tddfpt_control_release(tddfpt_control)
TYPE(tddfpt_control_type), POINTER :: tddfpt_control
IF (ASSOCIATED(tddfpt_control)) THEN
CALL cp_fm_release(tddfpt_control%lumos)
IF (ASSOCIATED(tddfpt_control%lumos_eigenvalues)) THEN
DEALLOCATE (tddfpt_control%lumos_eigenvalues)
END IF
DEALLOCATE (tddfpt_control)
END IF
END SUBROUTINE tddfpt_control_release
! **************************************************************************************************
!> \brief allocate control options for Time-Dependent Density Functional Theory calculation
!> \param tddfpt_control an object to create
!> \par History
!> * 05.2016 created [Sergey Chulkov]
! **************************************************************************************************
SUBROUTINE tddfpt2_control_create(tddfpt_control)
TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_create'
INTEGER :: handle
CPASSERT(.NOT. ASSOCIATED(tddfpt_control))
CALL timeset(routineN, handle)
ALLOCATE (tddfpt_control)
tddfpt_control%do_soc = .FALSE.
CALL timestop(handle)
END SUBROUTINE tddfpt2_control_create
! **************************************************************************************************
!> \brief release memory allocated for TDDFT control options
!> \param tddfpt_control an object to release
!> \par History
!> * 05.2016 created [Sergey Chulkov]
! **************************************************************************************************
SUBROUTINE tddfpt2_control_release(tddfpt_control)
TYPE(tddfpt2_control_type), POINTER :: tddfpt_control
CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_control_release'