v3.3.0

What's Changed

Feature

• restart for tddft by @lyb9812 in #2628
• enable the reading of mismatched charge density by @YuLiu98 in #2668
• Implementation of PAW in ABACUS by @wenfei-li in #2633
• new tools for developers "module_hcontainer" , used for LCAO code by @dyzheng in #2578
• enable charge extrapolation for mismatched grids in vc-md by @YuLiu98 in #2681
• implementation of PAW by @wenfei-li in #2694
• submodule LibRI updated by @PeizeLin in #2712

Refactor

• remove "using namespace std" in module_ao by @Satinelamp in #2647
• restrict flags that do not comply with nvcc requirements by @denghuilu in #2619
• add quadrature method for spherical Bessel transform by @jinzx10 in #2678
• remove "using namespace std" by @Satinelamp in #2660
• usability enhancement of RadialCollection class by @jinzx10 in #2687
• Enable the container tensor by default by @denghuilu in #2673
• refactor Parallel_Orbitals by @maki49 in #2692
• more grid type support for NumericalRadial & new sphbesj by @jinzx10 in #2693
• remove "using namespace std" in module_io by @Satinelamp in #2685
• remove warning in chg extrapolation by @YuLiu98 in #2718
• split form for outputfile of HS matrix and wfc by @lyb9812 in #2612

Bug fix

• restore DM output file name to SPIN1_DM by @hongriTianqi in #2658
• the judgment in examples/out_s_multik/run.sh by @pxlxingliang in #2662
• add warning for gamma_only in tddft by @lyb9812 in #2664
• Simpson's integration for uneven intervals by @jinzx10 in #2669
• output numerical descriptor into STRU when needed by @YuLiu98 in #2670
• bug when smearing is fixed and npin is 2 by @pxlxingliang in #2679
• set defualt of bx/y/z to 1 when calculation is get_wf by @pxlxingliang in #2677
• change WARNING_QUIT() from exit(0) to exit(1). by @baixiaokuang in #2684
• Bump cuda base image version by @caic99 in #2698
• bug in soc without noncolin by @dyzheng in #2696
• symmetry-increasing case in cell-relax by @maki49 in #2700
• the case that the symmetry decrease then increase in cell-relax by @maki49 in #2713
• Replace the ignore function in READ_VALUE with getline. by @sunliang98 in #2717
• deepks compile error provided libnpy path by @maki49 in #2706
• a numerical error leading to symmetry bug by @maki49 in #2705

Test

• UnitTest for module_surchem by @sunml99 in #2630
• increase nbands to 16 in some cases to enable parallel run with 16 cores by @pxlxingliang in #2657
• add integrated tests for lcao md_prec_level = 2 by @YuLiu98 in #2631
• UnitTest for module_surchem/cal_vcav and cal_vel by @sunml99 in #2675
• UT for force/stress_symmetry and rearrangement by @maki49 in #2686
• correct the filename in examples/wfc/lcao_ienvelop_Si2/run.sh by @pxlxingliang in #2688
• fix a ut without installing support files by @hongriTianqi in #2691
• Adjust and add more unit tests for module_neighbor by @hongriTianqi in #2714

Full Changelog: v3.2.5...v3.3.0

v3.2.5

Feature:

• add the output of E_KS(sigma->0) by @Chentao168 in #2571
• Add get_value and inner_most_ptr method for container by @denghuilu in #2620

Refactor

• use rho/kin_r rather than Charge in Gint_inout interface by @maki49 in #2591
• move GlobalC::GridD from global_fp.h to sltk_grid_driver.h by @hongriTianqi in #2584
• new class "RadialSet" and "AtomicRadials" for module_nao by @jinzx10 in #2585
• move write_potential to ModuleIO by @hongriTianqi in #2582
• output efermi in pw basis by @YuLiu98 in #2604
• new class "BetaRadials" and "RadialCollection" for module_nao by @jinzx10 in #2610
• Add an unified function to output SCF convergence and fermi energy by @pxlxingliang in #2618
• Remove unnecessary template variables from module esolver. by @denghuilu in #2621
• remove "using namespace std" to avoid namespace pollution by @Satinelamp in #2644

Bug fix

• an error message in symmetry by @maki49 in #2594
• bug that scf executes relax_step by @Qianruipku in #2595
• RPA_LRI::cal_postSCF_exx() by @PeizeLin in #2598
• recover c++11 compatibility of module_nao by @jinzx10 in #2599
• compiling warning by both Intel and GNU compilers by @dyzheng in #2609
• optimized printing of start magnetization by @dyzheng in #2605
• set bessel_nao_rcut as rcut by @YuLiu98 in #2625
• fix error of Tensor::inner_most_ptr function by @denghuilu in #2637

Test

• UnitTest for dnrm2 by @SeptemberMy in #2590
• UnitTest for module_tddft by @lyb9812 in #2580
• add module_io/bessel_basis unit test by @kirk0830 in #2614
• add a CI test for out_mat_t and out_mat_dh by @hongriTianqi in #2613

Docs

• Update faq.md by @ouqi0711 in #2581
• update phonopy doc by @1041176461 in #2603
• update documentation of input parameters for four parts by @dyzheng in #2530
• small fix in the description of exx paras by @maki49 in #2623
• fix the installation of ase by @Chentao168 in #2624

Full Changelog: v3.2.4...v3.2.5

v3.2.4

What's Changed

Refactor

• Add scf_thr_type to choose the convergence criterion of scf calculation. by @sunliang98 in #2470
• add getter functions for elecstate energy terms by @hongriTianqi in #2480
• new class "NumericalRadial" for numerical radial functions by @jinzx10 in #2471
• remove GlobalCs: bigpw, rhopw from module_gint and GridT entirely by @maki49 in #2485
• add an interface function for LCAO_deepks by @hongriTianqi in #2517
• simplify out_dos logic in esolver_ks_lcao by @hongriTianqi in #2519
• remove GlobalC in module_hamilt_lcao by @haozhihan in #2529
• remove part of Global classes by @Qianruipku in #2537
• EXX: pack EXX-process to Exx_LRI_Interface and remove GlobalC::exx_lri by @maki49 in #2542
• rename ienvelope and istate to get_wf and get_pchg by @YuLiu98 in #2548
• more boundary condition support for cubic spline by @jinzx10 in #2540
• move cal_nelec from class Charge to UnitCell by @hongriTianqi in #2575
• add an output interface class by @hongriTianqi in #2562

Bug fix

• bug fixed for bandgap output in nupdown=1 case by @ouqi0711 in #2494
• correct the date of commit outputted in log by @pxlxingliang in #2502
• somewhere produces unnecessary warnings in complile by @maki49 in #2536
• bugs in NAO generation by @YuLiu98 in #2555
• correct the file name in examples/XXX/XXX/run.sh by @pxlxingliang in #2566
• abacus hang when nbands < ncpu by @Satinelamp in #2557
• fix readthedocs searching by @caic99 in #2499

Test

• add integrate tests for exx by @PeizeLin in #2478
• add integrate tests for exx by @PeizeLin in #2484
• Add Unit test for elecstate_energy.cpp by @hongriTianqi in #2486
• add unit test for elecstate_pw.cpp by @hongriTianqi in #2477
• add unit test for pot_base class by @hongriTianqi in #2491
• add unit test for potential_new.cpp by @hongriTianqi in #2495
• update result.ref due to the change of iweight function by @YuLiu98 in #2553
• add unit test for charge.cpp by @hongriTianqi in #2527
• UnitTest for SetMixing by @SeptemberMy in #2560
• add CI cases for kinetic energy density output by @hongriTianqi in #2572
• add an issue template for tests by @caic99 in #2579

Docs and sample jobs

• Update the parameters about Electronic Structure and OFDFT. by @sunliang98 in #2505
• update parameters in the relax module by @Liu-RX in #2507
• update parameters in SDFT and conductivities by @Qianruipku in #2510
• update the description of System variables in input-main.md by @haozhihan in #2521
• update the description of VDW parameters in input-main.md by @pxlxingliang in #2518
• change positions of unit and default in relax module of input-main.md by @Liu-RX in #2514
• modify input parameters for symmetry and Exx by @maki49 in #2503
• update parameters of deepks and implict solvation model by @hongriTianqi in #2504
• update parameters in the output module by @YuLiu98 in #2509
• update parameters in the md module by @YuLiu98 in #2516
• update the parameters about debugging by @denghuilu in #2528
• Update the parameters about DFT+U and Electric field and dipole correction by @lauthirteen in #2506
• Update the docs of TDDFT and ShengBTE, and rename E_demet by @Chentao168 in #2534
• Further update the parameters about Electronic Structure and OFDFT by @sunliang98 in #2515
• update Hybrid functional in docs/advanced/scf/construct_H.md by @PeizeLin in #2538
• update the documentation for NAO-related variables in input by @jinzx10 in #2561
• add explanation of input variable out_dm1 by @wenfei-li in #2568
• update version by @pxlxingliang in #2588

New Contributors

• @lauthirteen made their first contribution in #2506

Full Changelog: v3.2.3...v3.2.4

v3.2.3

What's Changed

Feature

• Feature: Implement Luo-Karasiev-Trickey (LKT) KEDF for OFDFT. by @sunliang98 in #2354
• Merge TDDFT_new branch by @lyb9812 in #2356
• Feature: add plain and pulay mixing for EXX by @1041176461 in #2183
• Standardized absorption plotting process by @ESROAMER in #2375
• Add judgement to tddft by @ESROAMER in #2423
• Feature: new FFT-based spherical Bessel transform method & its unit test by @jinzx10 in #2402
• Feature: enable auto match type map between STRU and DP model by @YuLiu98 in #2440
• feature: add version.h file and --version args, and print version and commit in log by @pxlxingliang in #2445
• Feature: Dm mixing by @PeizeLin in #2442

Build and compilation

• Enable CMake compilation of serial version PW by @Liu-RX in #2357
• fix: do not install git in CMakeLists.txt, instead provide message by @pxlxingliang in #2464

Refactor

• Refactor: refactor the parameter nbands_sto by @Qianruipku in #2348
• Refactor: remove part of global classes by @Qianruipku in #2376
• Refactor: Remove some global classes in module_elecstate. by @sunliang98 in #2385
• Refactor: module_md by @YuLiu98 in #2393
• Refactor: clang-format module_md by @YuLiu98 in #2401
• Refactor: Remove GlobalC::rhopw from module_elecstate by @sunliang98 in #2406
• Refactor: convert my_rank to member variable of MD_Para by @YuLiu98 in #2412
• Refactor: nscf in stochastic DFT by @Qianruipku in #2414
• Refactor: replace MatrixOrb* and delete src_ri by @maki49 in #2369
• Refactor: remove GobalC::sf in module_io by @hongriTianqi in #2415
• Refactor: update default value of stress_thr by @YuLiu98 in #2427
• Refactor: remove GlobalC::kv in module_io by @hongriTianqi in #2408
• Refactor: remove GlobalC::sf in module_hamilt_general by @haozhihan in #2434
• Refactor: remove GlobalC::rhopw in module_hamilt_general by @haozhihan in #2438
• Refactor: add const for functions for module_pw by @Qianruipku in #2424
• Refactor: remove global rhopw, bigpw, wfcpw, CHR_MIX in module_io by @hongriTianqi in #2443
• Refactor: remove GlobalC::en by @Qianruipku in #2446
• Refactor: remove GlobalC::kv in module_hamilt_lcao by @haozhihan in #2450
• Refactor: tddft code by @lyb9812 in #2435
• Refactor: iweight function by @Qianruipku in #2463

Bug fix

• Fix: Initialize std::complex in a more formal way. by @sunliang98 in #2362
• Fix: dynamically enlarge symmetry_prec in cell-relax and optimize the error message by @maki49 in #2355
• Bug fix: minor bug fixed for DeePKS stress label by @ouqi0711 in #2353
• Fix: incidental errors in folding_vl_k by @dyzheng in #2374
• fix bug in operator<(const Abfs::Vector3_Order) by @PeizeLin in #2387
• fix: remove useless cout after PR #2376 by @Qianruipku in #2392
• Fix the bug of the output of DFT+U in issue 2218 by @Qx80610702 in #2403
• Fix: loose a too-strict assert in Symmetry::hermite_normal_form by @maki49 in #2411
• Fix: the bug of outputing onsite.dm introduced in PR #2403 by @Qx80610702 in #2410
• Fix: Fix en.calculate_etot called by nscf of sdft. by @sunliang98 in #2419
• Fix: leak of memories in function parse_expression by @1041176461 in #2421
• Fix: inconsistence between STRU and DP model by @YuLiu98 in #2432
• Fix: Remove the empty parameters in STRU_READIN_ADJUST.cif by @sunliang98 in #2425
• Fix: Set DerivePointerAlignment to false in clang-format by @haozhihan in #2377
• Fix: fix single precision error while in examples/scf/pw_Si2 case by @denghuilu in #2437 #2448
• Fix: fix single precision error while enable force/stress calculation by @denghuilu in #2444
• Fix mismatch of symmetry operation between real and reciprocal space in ibz_kpoint by @maki49 in #2441
• fix: add include in parse_args.h to fix the using of std::exit by @pxlxingliang in #2465
• Fix mismatch in ibz_kpoints and add symmetry info in intergrate tests by @maki49 in #2461
• fix: bug of mix_DMk_2D.set_mixing_beta() by @PeizeLin in #2466

Test

• Test: the UT of deleteVector and Index in sltk_adjacent_set.cpp by @yaohaoze in #2360
• Test: add ut for functions in soc.pp by @hongriTianqi in #2340
• Test: add unit tests for module_relax/relax_old by @YuLiu98 in #2368
• Test: add unit test for class Magnetism by @hongriTianqi in #2371
• Test: Add unit test for write_orb_info by @hongriTianqi in #2373
• Test: Add unit tests in module_base/parallel_global.cpp by @Flashbac09 in #2384
• Test: unit test for exx_mixing_beta by @1041176461 in #2388
• Test: add unit test for class Occupy by @hongriTianqi in #2396
• Test: add unit test for atom_in and cal_epsilon by @sunml99 in #2405
• Test: fix two unit tests that passed with Warnning_quit by @hongriTianqi in #2433
• Test: add UT of grid atom_arrange and atom in cell_neighbor by @yaohaoze in #2452
• test: add a return in run.sh for each case in examples by @pxlxingliang in #2454
• Test: add unit test for elecstate_print.cpp by @hongriTianqi in #2458
• Test: add unit test for class ElecState by @hongriTianqi in #2467

Docs and sample jobs

• Examples: update md examples by @YuLiu98 in #2370
• Docs: add instructions for update release by @caic99 in #2378
• set urllib3 to version 1.26.15 by @baixiaokuang in #2380
• Update docs about dav in ks_solver by @haozhihan in #2391
• Add docs and examples of ShengBTE by @Chentao168 in #2413 #2447
• Docs: Update phonopy.md by @1041176461 in #2456

New Contributors

• @Flashbac09 made their first contribution in #2384
• @Qx80610702 made their first contribution in #2403

Full Changelog: v3.2.2...v3.2.3

v3.2.2

What's Changed

Feature

• Feature: enable append output mode for Mulliken charge in md by @YuLiu98 in #2261
• Feature: Add new container implementation for ABACUS. by @denghuilu in #2304

Refactor

• Refactor: Use a unified function to output charge density and potential in real space. by @sunliang98 in - #2203
• Refactor: update md restart mode by @YuLiu98 in #2236
• Refactor: Fix the effective digits in .cube file. by @sunliang98 in #2276
• Refactor: delete GlobalC in module_relax/relax_old by @YuLiu98 in #2335
• Refactor: delete unused code in src_ri ; remove GlobalC in module_ri, src_ri by @maki49 in #2325

Bug fix

• Bug fix: minor bug fixed for deepks stress calculation by @ouqi0711 in #2260
• Fix: bug of dSpherical_Bessel_dx function by @Qianruipku in #2240
• fix memory leak problem of class Record_adj by @lcclcc233 in #2294
• Fix blas connector in LibRI, then comment zdotc out in module_base by @maki49 in #2193
• Fix the error when using DFT+U without setting ks_solver by @Satinelamp in #2319

Test

• Test: unit tests for module_symmetry (part 1) by @maki49 in #2223
• Test: add a serial UT for pw_basis_k by @hongriTianqi in #2257
• Test:UnitTest for OMP_PARALLEL and TRY_OMP_PARALLEL by @SeptemberMy in #2239
• Test: add UT for write_wfc_nao by @hongriTianqi in #2279
• Test: add a serial ut for nscf_band by @hongriTianqi in #2277
• Test: complete unit test of functions in global_file by @kirk0830 in #2327
• Test: add a ut for function in read_wfc_nao by @hongriTianqi in #2329

New Contributors

• @xuan112358 made their first contribution in #2255
• @lcclcc233 made their first contribution in #2294

Full Changelog: v3.2.1...v3.2.2

v3.2.1

What's Changed

Features and Performance

• Feature: calculate asynchronous overlap matrix for Hefei-NAMD by @lyb9812 in #2131
• Feature: enable iso NPT for md_prec_level=1 by @YuLiu98 in #2197
• Feature: OpenMP for some module in PW by @Alcanderian in #2070
• Perf: optimize rhog_symmetry by @maki49 in #2171
• Perf: Optimize RI by @PeizeLin in #2072

Build and Compilation

• Build!: using icpx in replace of icpc by @caic99 in #2186
• Build: enable icpx in Makefile build test & enable libxc in dynamic test by @Liu-RX in #2205
• Build: prompt on absence of libxc by @caic99 in #2159

Documentations

• Doc: fix input docs type error by @Shen-Zhen-Xiong in #2180
• Docs: add instructions on updating conda release by @caic99 in #2185
• Docs: Update advanced.md by @ouqi0711 in #2229
• Docs: update dos example by @hongriTianqi in #2227
• Docs: update faq by @caic99 in #2181

Bug Fix

• Fix a bug in symmetry::pricell  by @maki49 in #2231
• Fix: compiler warning "Wundefined-var-template" by @caic99 in #2202
• fix: delete ilaenv_ function  by @Qianruipku in #2158
• Fix: remove std::defaultfloat by @caic99 in #2214
• Fix: the read-in method of bool type para by @YuLiu98 in #2187
• Fix: use MAKE_DIR to make sure return value is handled by @caic99 in #2191
• Fix: vl_in_h=0 is broken by @hongriTianqi in #2220
• GenELPA upgrades to compatible with the latest version of ELPA by @pplab in #2177

Refactor

• Refactor: clean up deprecated functions in Numerical_Orbital_Lm by @jinzx10 in #2160
• Refactor: delete useless HONG and functions, update setup_cell() by @YuLiu98 in #2201
• Refactor: itiaiw2iat interface in UnitCell by @dyzheng in #2241
• Refactor: update init_after_vc() and before_scf() by @YuLiu98 in #2167
• Refactor: update md_type, md_thermostat, md_pmode by @YuLiu98 in #2206
• Refactor: Update the warning about PP in unitcell.cpp . by @sunliang98 in #2198

Testing

• Test : add integrate test for relax_new by @wenfei-li in #2153
• Test: add a two-type-atoms msst test by @YuLiu98 in #2192
• Test: add serial ut for the pw_basis class by @hongriTianqi in #2225
• Test: add UT for class ORB_table_phi & auto-deallocation in destructor by @jinzx10 in #2152
• Test: add UT for Input::Init by @hongriTianqi in #2162
• Test: add UT for write_dm by @hongriTianqi in #2154
• Test:UnitTest for  BLOCK_TASK_DIST_1D by @SeptemberMy in #2196
• Test:UnitTest for TASK_DIST_1D by @SeptemberMy in #2176
• the UT of InputCove and Bolck by @yaohaoze in #2157

New Contributors

• @Shen-Zhen-Xiong made their first contribution in #2180
• @pplab made their first contribution in #2177

Full Changelog: v3.2.0...v3.2.1

v3.2.0

Features and Performance

• Feature: add macro definition __DEBUG for test-only message by @dyzheng in #2076
• Change output format related with Hefei-NAMD by @lyb9812 in #2085
• Feature: add out_app_flag to control whether output matrix in an append manner by @YuLiu98 in #2115
• Feature: enable three different precision levels for variable-cell MD by @YuLiu98 in #2123

Build and Compilation

• Build: add support for libxc 6.1 by @caic99 in #2079

Refactor and Code-cleanup

• Refactor: remove obsolete Gaunt-calculating method by @jinzx10 in #2047
• Clean-up: comment out the unused function in numerical_descriptor by @maki49 in #2068
• Refactor: Remove SPIN1_CHG file by @sunliang98 in #2033
• Refactor: change cond_wenlarge parameter to cond_dt and cond_dtbatch by @Qianruipku in #2089
• refactor：Solve security risks in "sto_wf.cpp" by @hzhang2001 in #2094
• Refactor: simplify calling of read_rho and write_rho by @hongriTianqi in #2110
• Refactor: rearrange code paths for module pw, ao, gint by @dyzheng in #2108
• Refactor: print detailed energy in md by @YuLiu98 in #2127
• Clean-up: correct description of nbands the input parameter by @kirk0830 in #2133
• Refactor: unify the energy format of md and scf by @YuLiu98 in #2129
• Clean-up: Correct typos in parameter description by @kirk0830 in #2136
• Clean-up: Update input_test_para.cpp by @yuhuan12 in #2146

CI and Code Coverage

• Test:UT of mkdirout by @yuhuan12 in #2050
• Test:UT of equal by @yuhuan12 in #2066
• Test: revise annotation in unitcell_test_pw.cpp by @hongriTianqi in #2057
• UT of matrix.print(std::ostream &os,const double threshold); by @KCJ2000 in #2059
• Test: reserve sparse matrix codes for future coverage by @hongriTianqi in #2069
• Test: refactor calculate_dos and write_istate_info by @hongriTianqi in #2071
• Test: add unit test for class ORB_table_alpha by @jinzx10 in #2073
• Test: add UT for write_istate_info and calculate_dos by @hongriTianqi in #2077
• Test: fix a failed ut by @hongriTianqi in #2084
• Test: add ut for the function write_dos_pw by @hongriTianqi in #2081
• Test: add UTs for DiagoCG and DiagoDavid for single precision case and fixed some bug for related code by @dyzheng in #2088
• Test: UnitTest for YlmRealTemplate(float) by @SeptemberMy in #2098
• the UT for element_basis_index by @yaohaoze in #2104
• Test: add ut for autoset_big_cell_size() by @dyzheng in #2107
• Test: add UT for read_rho by @hongriTianqi in #2091
• test: add UT for auto_set_big_size by @Qianruipku in #2109
• Test: elongate the test time limit for dynamic analysis by @Liu-RX in #2096
• Test:add UT for matrix::reshape by @KCJ2000 in #2117
• Test: add ut for Input::bcast by @hongriTianqi in #2116
• Test: add UT for Input_Conv::Convert by @hongriTianqi in #2118
• Test: add UT for print_info by @hongriTianqi in #2121
• Test:UnitTest for write_input.cpp by @SeptemberMy in #2126
• Test: add unit test for class Numerical_Nonlocal by @jinzx10 in #2134
• Test:UT of InputParaTest Bcast by @yuhuan12 in #2138
• Test: Add psi_UT for module_psi by @haozhihan in #2140
• Test : UT for relax_new by @wenfei-li in #2093
• Test: fix running of parallel ut by @hongriTianqi in #2145

Bug Fix

• Fix: append output bug for H/S(R) by @YuLiu98 in #2052
• Fix: severe bug in LCAO basis! by @Qianruipku in #2048
• Fix: no coverage found in module_io in CI by @hongriTianqi in #2064
• Fix: logics in init_rho and read_rho by @hongriTianqi in #2080
• Fix: noncollinear spin without soc in LCAO base by @dyzheng in #2046
• Fix: Repair the function of out_pot=1. by @sunliang98 in #2092
• Fix: output total time in seconds by @caic99 in #2120
• Fix: error for printing TITLE and error for underlying error in ewald force&stress part by @dyzheng in #2132
• Fix: output Hamiltonian and Overlap matrix for each k points (out_mat_hs) by @dyzheng in #2135
• Fix: memory leak in sltk_grid.cpp by @dyzheng in #2141
• Fix: update version number for v3.2.x by @dyzheng in #2143
• Fix: fix bug in relax_old by @YuLiu98 in #2150

Documentation

• Doc: change Chinese punctuation by @Qianruipku in #2051
• Doc : format Hefei-NAMD.md by @lyb9812 in #2106
• Doc: update docs, solve #2095 by @dyzheng in #2130
• Docs: update docs for mixing_beta by @YuLiu98 in #2142

New Contributors

• @hzhang2001 made their first contribution in #2094
• @kirk0830 made their first contribution in #2133

Full Changelog: v3.1.4...v3.2.0

v3.1.4

What's Changed

• Test:UT of zeros by @yuhuan12 in #1929
• Test: UnitTest for ComplexMatrix by @SeptemberMy in #1942
• Test: add UT for math_chebyshev by @Qianruipku in #1946
• Test: add UT for class K_Vectors by @hongriTianqi in #1943
• Fix: a bug in klist.cpp by @hongriTianqi in #1947
• Perf: optimized memory cost in psi initialization for Pseudopotential files without atomic wfc by @dyzheng in #1950
• Test: add UT for HSolver base class by @dyzheng in #1952
• Fix: Add some debug messages for device setting. by @denghuilu in #1957
• Refactor: Add __ENABLE_FLOAT_FFTW macro to control the usage of single precision FFTW library. by @denghuilu in #1958
• Test: add UT for module_xc by @wenfei-li in #1964
• Refactor: Remove global variable from module_pw by @denghuilu in #1963
• fix: delete all __MIX_PRECISION & fix bug in chebyshev by @Qianruipku in #1973
• fix(vdw): radius_ devided by BOHR2A when unit is Angstrom by @pxlxingliang in #1967
• Build: add executable to cuda docker image by @caic99 in #1962
• Test: Complete the unit tests of opt_CG and opt_TN. by @sunliang98 in #1971
• Fix : cmake file for test_xc by @wenfei-li in #1974
• CI: add dependabot by @njzjz in #1953
• Refactor: move variable_cell.* to module_relax by @YuLiu98 in #1972
• Test:UT of mkdiratom by @yuhuan12 in #1961
• Refactor: refactor mulliken charge with density matrix and add SOC support by @1041176461 in #1976
• Refactor: delete redundant codes by @Qianruipku in #1975
• Test:UnitTest for Vector2Ptr_v3double by @SeptemberMy in #1985
• CI: add Makefile + intel building test by @Liu-RX in #1965
• test(vdw): add UT of module_vdw by @pxlxingliang in #1977
• Test: add UT for hsolver_pw.cpp by @dyzheng in #1986
• fix: reduce memory when doing postprocess of sdft by @Qianruipku in #1991
• Test : add UT for v_xc by @wenfei-li in #1980
• Test: add UT for Unitcell by @hongriTianqi in #1997
• Refactor: control components written in MD_dump by @YuLiu98 in #1982
• Test:UT of openlog by @yuhuan12 in #1989
• Test:UnitTest for SphericalBesselsjp by @SeptemberMy in #2000
• Feature: OpenMP for PW_Basis_K by @Alcanderian in #1998
• UT of MemAvalibale,TEST_LEVEL and Tamplate of V*M by @yaohaoze in #2004
• Fix: fix bug caused by out_hs2_interval by @YuLiu98 in #2005
• Test: add unitcell_test_r for UnitCell reading pp by @hongriTianqi in #2009
• Test: add unit test for class Numerical_Nonlocal_Lm by @jinzx10 in #2010
• Unit Test:void matrix::fill_out(const double x) by @KCJ2000 in #2014
• Symmetry: debug and new features by @maki49 in #1904
• Fix: memory leak in destructor of Operator by @dyzheng in #2013
• remove an unnecessary cout by @maki49 in #2017
• Test: simplify unitcell ut files by @hongriTianqi in #2015
• Test: add UT for hsolver_pw_sdft by @dyzheng in #2011
• Test: remove coverage on some advanced codes in module_io for future … by @hongriTianqi in #2021
• Test:update the global_file_test.cpp by @yuhuan12 in #2024
• Test: add unit test for class Numerical_Orbital_Lm & test name fix by @jinzx10 in #2025
• Refactor: rename some MD input parameters by @YuLiu98 in #2012
• fix: modify atom-sort algorithm and corresponding unit test by @maki49 in #2030
• Test:UnitTest for tool_title by @SeptemberMy in #2020
• Fix : fix leak of memories by @Qianruipku in #2027
• Test: add unit test for class LCAO_Orbitals by @jinzx10 in #2037
• Fix: a bug in output title by @hongriTianqi in #2041
• Fix: bug caused by all atoms fixed in md by @YuLiu98 in #2028
• fix：bug segment fault caused by pzhegvx() by @Qianruipku in #2038
• fix a bug in rhog_symmetry by @maki49 in #2039
• Test: add more ut for UnitCell class by @hongriTianqi in #2035
• Fix: a default value in tool_title.h by @hongriTianqi in #2043
• Feature: optimized default settings of mixing_beta and mixing_gg0 by @dyzheng in #2036

New Contributors

• @jinzx10 made their first contribution in #2010
• @KCJ2000 made their first contribution in #2014

Full Changelog: v3.1.3...v3.1.4

v3.1.3

Features and Performance

• Perf: cache address in pw_transform by @caic99 in #1885
• Feature : output electronic dipole moment for tddft by @lyb9812 in #1887
• Feature : print derivative of Hamiltonian matrix by @wenfei-li in #1880
• Perf: init sender-buffer once in Gint for gamma_only by @dyzheng in #1895
• Feature: enable TDDFT to support multiple electric field simulations by @1041176461 in #1889
• Feature: add bessel parameters in Input, for fixing generator of orbital file by @dyzheng in #1891
• Perf(LCAO): Various optimizations of detail code by @Alcanderian in #1901

Build and Compilation

• Build: add support to libxc 6 by @caic99 in #1932

Refactor and Code-cleanup

• Refactor: split write_dos_lcao and write_dos_pw into separate functions by @hongriTianqi in #1890
• Refactor: rearranged files in src_parallel and deleted src_parallel directory by @dyzheng in #1922
• Refactor: read pseudopotentials in esolver_fp by @YuLiu98 in #1926

CI and Test coverage

• Test: add UT for functions in class abfs-vector3_order by @hongriTianqi in #1878
• Test: add UT for constructor functions in module_base by @hongriTianqi in #1882
• Test: update UT of blas_connector by @hongriTianqi in #1881
• Test: add a UT in klist_test.cpp by @hongriTianqi in #1897
• Test: update UT of read_pp by @hongriTianqi in #1900
• Test: add UT for pseudo_nc by @hongriTianqi in #1911
• Test:UnitTest for ComplexArray and related functions by @SeptemberMy in #1910
• Test: UnitTest for overloading of operator "()" by @SeptemberMy in #1917
• Test: add UT for class atom_pseudo by @hongriTianqi in #1919
• Test: add UT for class Atom by @hongriTianqi in #1923
• Test: libm code coverage by @Alcanderian in #1933

Bug fix

• Fix: fix UT error related to issue 1828 by @denghuilu in #1883
• Fix: update Makefile and CMakeLists.txt for dp by @YuLiu98 in #1888
• Fix: no istate.info output by @hongriTianqi in #1896
• Fix: Libxc with soc by @dyzheng in #1879
• Fix: fix C interface for DeePMD-kit by @YuLiu98 in #1894
• Fix: Minor bug fixed and efficiency improved in LibRI and LibComm by @ouqi0711 in #1907
• fix: bug when stru_file=../STRU by @Qianruipku in #1930
• Fix: no function found in parallel tests by @hongriTianqi in #1931
• Fix: a bug in atom_spec_test by @hongriTianqi in #1934
• Fix: warning in #1939 and add documentations by @PeizeLin in #1939

Full Changelog: v3.1.2...v3.1.3

v3.1.2

Features and Performance

• Feature : out_mat_t, which prints the kinetic energy matrix by @wenfei-li in #1874
• Feature: Added DeePKS+SOC example by @ouqi0711 in #1866
• Perf: optimize default setting of bx/by/bz by @dyzheng in #1861
• Feature: OpenMP for rho init and Charge_Mixing by @Alcanderian in #1847
• Perf: Better OpenMP Parallelization for cal_force_cc and cal_force_scc by @Alcanderian in #1840
• Perf: reuse ylm vector to avoid allocation by @caic99 in #1837
• Feature: output R matrix at each MD step by @1041176461 in #1825
• Feature: Enable SOC calculation with DeePKS model loaded by @ouqi0711 in #1814
• Feature: add function to parse expression by @1041176461 in #1801

Build and Compilation

• Build: enable libxc by default in docker images. by @caic99 in #1865
• Build: update docker build action by @caic99 in #1848
• Build: bump docker actions by @caic99 in #1842
• Build: add elpa with OpenMP threading in intel image by @caic99 in #1838
• Build: fix err in compiling with coverage on by @hongriTianqi in #1836
• Build: support DeePMD-kit C library by @njzjz in #1742

Refactor and Code-cleanup

• Refactor: locate more functions into namespace ModuleIO by @hongriTianqi in #1856
• Refactor: modify the eys-catched warning when atoms are too close by @pxlxingliang in #1846
• Refactor: delete src_external and src_pdiag, move module deepks and dftu into hamilt_lcao by @dyzheng in #1843
• Refactor: move module symmetry and neighbor into cell by @dyzheng in #1841
• Refactor: rearrange code files paths for module hamiltonian, decompose to "general", "pw", "lcao" 3 parts. by @dyzheng in #1826
• Fix: add repo and docs site to output by @caic99 in #1816
• refactor: add an eye-catched warning when setted-threads larger than hardware availability by @pxlxingliang in #1813
• Rebuild using_ScaLAPACK_complex function in LCAO_evolve.cpp by @haozhihan in #1803
• Refactor: move place of definition of read_dm and write_dm by @hongriTianqi in #1800
• Refactor: move input and input_conv into module_io by @hongriTianqi in #1799

CI and Test coverage

• Test: cover all functions in global_function.h by @hongriTianqi in #1876
• Test: make lcov cover complexArrayxAlloc by @hongriTianqi in #1867
• Test: update cmake and support files in module_cell by @hongriTianqi in #1849
• Test: Add unit test to increase the code coverage rate of module_pw by @Qianruipku in #1845
• Test: update UT of read_pp_upf by @hongriTianqi in #1834
• Test: UT of matrixAlloc by @yuhuan12 in #1823
• Test: UT of line search in relax_new by @hongriTianqi in #1822
• Test: UT of read_pp_upf by @hongriTianqi in #1817
• Test:UT of IntArrayAlloc by @yaohaoze in #1812
• Test: update UT of global_function by @hongriTianqi in #1807
• Test: Replace test function in Ylm class as gtest by @ruiyiQM in #1805

Bug fix

• Fix: fix a typo in ComplexArray by @hongriTianqi in #1872
• Fix: fix cal_force_scc by @Alcanderian in #1870
• Fix : dftu force and stress by @wenfei-li in #1868
• Fix: minor bug fixed for deepks bandgap test by @ouqi0711 in #1869
• Fix : autotest for multi-kpoint tddft by @lyb9812 in #1862
• Fix : force matrix not allocated but used by @wenfei-li in #1854
• Fix: stress&force error with PW code and large smearing_sigma by @dyzheng in #1835
• Fix: fix bug in EXX nscf calculation by @1041176461 in #1832
• Fix: numerical issue fixed for bandgap printing in NSCF case by @ouqi0711 in #1831
• Fix: keep using when not def _OPENMP by @pxlxingliang in #1824
• Fix: fix HUGE_VAL for Azure conda_build by @Alcanderian in #1821

Documentation

• Docs: add the Chinese name to logo by @caic99 in #1839

New Contributors

• @yaohaoze made their first contribution in #1812
• @yuhuan12 made their first contribution in #1823

Full Changelog: v3.1.1...v3.1.2