v3.9.0

What's Changed

Feature

• Feature: Allow directly compiling CUDA version on DCU harware by @Critsium-xy in deepmodeling#5727
• Feature: add smooth ethr for all iter methods by @haozhihan in deepmodeling#5732
• Feature: enable cal_force and cal_stress in nscf by @YuLiu98 in deepmodeling#5752
• Feature: LR-TDDFT absorption spectrum in velocity gauge by @maki49 in deepmodeling#5760
• update bfgs_trad method by @19hello in deepmodeling#5662

Fix

• Fix: update kinetic energy when all atoms are fixed by @YuLiu98 in deepmodeling#5729
• Fix: Segment Fault of PAW by @Qianruipku in deepmodeling#5738
• Fix: Segment fault in GPU-Davidson by @Qianruipku in deepmodeling#5763
• Fix stru by @dyzheng in deepmodeling#5772
• Fix: enable ecutrho/ecutwfc > 4 for ncpp by @YuLiu98 in deepmodeling#5765

Docs

• Docs: move doxygen to headers for DiagoDavid class and add some new by @Cstandardlib in deepmodeling#5736
• Docs: update the docs of exx_ccp_rmesh_times and exx_real_number by @Chentao168 in deepmodeling#5758

Refactor

• Refactor: add const for Grid_Driver by @YuLiu98 in deepmodeling#5725
• Refactor: Change some functions in module_deepks into template. by @ErjieWu in deepmodeling#5731
• Refactor:remove GlobalC::ucell in module_elesctate by @A-006 in deepmodeling#5730
• Refactor: remove GlobalC::solvent_model by @YuLiu98 in deepmodeling#5735
• Refactor:Remove GlobalC::ucell by @A-006 in deepmodeling#5737
• Refactor: remove GlobalC::Pgrid by @Qianruipku in deepmodeling#5740
• Refactor: split pseudopot_cell_vl and pseudopot_cell_vnl by @YuLiu98 in deepmodeling#5743
• Refactor: refactor neighbour atom search but no change on algo by @goodchong in deepmodeling#5759
• Refactor: remove the Psi Constructors using int* ngk_in by @haozhihan in deepmodeling#5745
• Refactor: Replace nlm_save in DeePKS by HContainer object phialpha. by @ErjieWu in deepmodeling#5766

Full Changelog: v3.8.5...v3.9.0

v3.8.5

What's Changed

Feature

• Feature: GGA XC kernel for LR-TDDFT at nspin=2 by @maki49 in deepmodeling#5712
• Feature: DFT+U for noncollinear spin calculation with PW base by @dyzheng in deepmodeling#5703
• Add support for INPUT deepks_v_delta>0 in multi-k points DeePKS calculations. by @ErjieWu in deepmodeling#5700

Fix

• Fix: init_mixing before beforescf by @WHUweiqingzhou in deepmodeling#5683
• Fix the overwriting between xc kernel components by @maki49 in deepmodeling#5654
• Fix: initialize values in module_relax/relax_new by @dyzheng in deepmodeling#5696
• Fixed the bug of wannier90 interface by @jingan-181 in deepmodeling#5719
• Fix: add check for smearing_method by @Qianruipku in deepmodeling#5718
• Fix: Fix the Ewald force and stress when atom number of some elements are zero. by @sunliang98 in deepmodeling#5721

Refactor

• Refactor: replaced the original atomlink data structure with the Standard Template Library by @goodchong in deepmodeling#5642
• Refactor:Remove GloblaC::ucell in module_hsolver by @A-006 in deepmodeling#5657
• Refactor: remove GlobalC::Grid_D in hamilt_lcao by @YuLiu98 in deepmodeling#5664
• Refactor:Remove GlobalC::ucell in module_relax by @A-006 in deepmodeling#5668
• Refactor:Remove GlobalC::ucell in module_pwdft by @A-006 in deepmodeling#5658
• Refactor:Remove GlobalC::ucell in module_io by @A-006 in deepmodeling#5677
• Refactor: Move the print of H(k)&S(k) and wavefunctions to after_scf. by @ErjieWu in deepmodeling#5682
• Refactor: Remove the functions about pseudopotential from Unitcell. by @sunliang98 in deepmodeling#5673
• Update bfgs.cpp by @mohanchen in deepmodeling#5656
• refactor: move parallel_2d to module_base by @pxlxingliang in deepmodeling#5625
• Refactor: Remove cal_nelec and cal_nbands from unitcell.cpp. by @sunliang98 in deepmodeling#5694
• Refacor: change the order of k-point parallel and band parallel. by @Qianruipku in deepmodeling#5692
• Refactor: remove spin_now in Gint_k by @maki49 in deepmodeling#5689
• Refactor:Remove GlobalC::ucell in module_lr,module_psi by @A-006 in deepmodeling#5691
• update exx code format by @linpeize in deepmodeling#5701
• Refactor: add smooth threshold support for david method by @haozhihan in deepmodeling#5697
• rename Conv_Coulomb_Pot_K::Ccp_Type by @linpeize in deepmodeling#5702
• Refactor: add smooth threshold support for bpcg method by @haozhihan in deepmodeling#5709
• Refactor:remove GlobalC::ucell in module_ri by @A-006 in deepmodeling#5698
• Refactor: add smooth threshold support for cg method by @haozhihan in deepmodeling#5713
• Refactor: Combine gamma-only and multi-k versions of some functions in DeePKS. by @ErjieWu in deepmodeling#5717
• Refactor: remove GlobalC::GridD by @YuLiu98 in deepmodeling#5720

Doc

• Update Wannier90 interface document. by @jingan-181 in deepmodeling#5714
• Docs: Gitee repo info and toolchain info update by @QuantumMisaka in deepmodeling#5666

Full Changelog: v3.8.4...v3.8.5

v3.8.4

What's Changed

Refactor

• Feature: set relax_nmax=0 to enable dry run by @YuLiu98 in deepmodeling#5595
• Feature: enable get_s for nspin=4 by @YuLiu98 in deepmodeling#5614
• Feature: output mat of <phi|r|phi> with get_S by @dyzheng in deepmodeling#5611
• add RDMFT(Reduced Density Matrix Functional Theory) code （Useful Information: for those who what to contribute codes to ABACUS, this is a good example) by @JGHan7 in deepmodeling#5325
• Implement a new BFGS optimizer, used for geometry relaxation by @19hello in deepmodeling#5467

Fix

• Fix: Fix the warning triggered in error of SCAN_END. by @sunliang98 in deepmodeling#5576
• Fix: EXX suports restart scf from HexxR.csr produced by out_chg by @maki49 in deepmodeling#5586
• Fix format issues in online manual by @xuan112358 in deepmodeling#5588
• fix stuck in out_chg by @Qianruipku in deepmodeling#5603
• Fix wrong nscf energy of sDFT by @Qianruipku in deepmodeling#5618
• Fix: symmetry prec mismatch between real and reciprocal space lattice by @dyzheng in deepmodeling#5623
• Fix low efficiency of stress_kin in DCU by @Qianruipku in deepmodeling#5636
• Fix a segfault in LR-TDDFT when nspin=1 by @maki49 in deepmodeling#5652

Test

• Test: Fix tests to work without MPI by @Cstandardlib in deepmodeling#5631
• Test: check if abacus end normally in CI test by @pxlxingliang in deepmodeling#5634

Doc

• docs: update SR docs by @YuLiu98 in deepmodeling#5621

Refactor

• Refactor: remove wf from esolver by @haozhihan in deepmodeling#5567
• Refactor: remove some unused variables in module_gint by @dzzz2001 in deepmodeling#5568
• Update elecstate.cpp by @mohanchen in deepmodeling#5579
• Refactor: remove GlobalC::ucell in esolver by @YuLiu98 in deepmodeling#5569
• Update LCAO_hamilt.hpp by @mohanchen in deepmodeling#5580
• Update overlap_new.cpp by @mohanchen in deepmodeling#5581
• Update operator_lcao.h by @mohanchen in deepmodeling#5584
• Refactor: move tmp charge density output to esolver_ks by @YuLiu98 in deepmodeling#5592
• Refactor: remove template for get_S by @YuLiu98 in deepmodeling#5593
• update the DCU compile by @A-006 in deepmodeling#5563
• Refactor: split sum_stoband to sum_stoband and cal_storho in sDFT by @Qianruipku in deepmodeling#5600
• Grid batching by adapted cut-plane by @jinzx10 in deepmodeling#5599
• Refactor: move psiinit file to hsolver folder by @haozhihan in deepmodeling#5601
• Refactor: Remove cal_ux from UnitCell. by @sunliang98 in deepmodeling#5608
• Refactor: move wf_atomic and wavefunc files by @haozhihan in deepmodeling#5613
• Refactor:Remove the dependency of the Psi in the FFT module by @A-006 in deepmodeling#5564
• Refactor: remove #include hsolver.h by @haozhihan in deepmodeling#5609
• refactor: modify the default return value of warning quit to 1 by @pxlxingliang in deepmodeling#5556
• Refactor: remove GlocalC::ucell in elecstate_energy_terms.cpp by @YuLiu98 in deepmodeling#5630
• Refactor:Remove GlobalC::ucell in module_cell by @A-006 in deepmodeling#5626
• Refactor : Remove GlobalC::ppcell by @Qianruipku in deepmodeling#5622
• Update rdmft.h by @mohanchen in deepmodeling#5628
• Update rdmft_tools.cpp by @mohanchen in deepmodeling#5629
• Update esolver_ks_lcao.cpp by @mohanchen in deepmodeling#5632
• Refactor: Move if (PARAM.inp.nspin == 4) into cal_ux(ucell). by @sunliang98 in deepmodeling#5637
• Refactor:Remove GlobalC::ucell in module_lcaodft by @A-006 in deepmodeling#5649
• Refactor:Remove GlobalC::ucell in the module_surchem by @A-006 in deepmodeling#5641
• Refactor: Remove bpcg dependency on Psi and Hamilt by @Cstandardlib in deepmodeling#5643
• Refactor: wavefunc.cpp by @haozhihan in deepmodeling#5646
• Update elecstate_pw.h by @mohanchen in deepmodeling#5651
• Refactor: format wf_atomic files by @haozhihan in deepmodeling#5653
• Refactor:Remove GlobalC::ucell in module_dftu by @A-006 in deepmodeling#5655

New Contributors

• @JGHan7 made their first contribution in deepmodeling#5325
• @19hello made their first contribution in deepmodeling#5467

Full Changelog: v3.8.3...v3.8.4

v3.8.3

What's Changed

Feature

• Feature: Add CG algorithm to pyabacus.hsolver by @a1henu in deepmodeling#5398
• Feature: apply CG eigensolver to LR-TDDFT by @maki49 in deepmodeling#5399
• Feature: Optimized memory management on DSP by @Critsium-xy in deepmodeling#5361
• Feature: build-in DFTD3 parameters by @kirk0830 in deepmodeling#5378
• Feature: enable ABACUS can finish SCF if charge density oscillation is found by @WHUweiqingzhou in deepmodeling#5421
• Feature: add interface Gint::psir_func by @PeizeLin in deepmodeling#5380
• Feature：Now sDFT support GPU by @Qianruipku in deepmodeling#5423
• Feature: change the default value of printe from 100 to scf_nmax by @WHUweiqingzhou in deepmodeling#5462
• Feature: (minor) support various boolean expressions for outputting flags by @kirk0830 in deepmodeling#5489
• Feature: Ground state projection tool for RT-TDDFT by @ESROAMER in deepmodeling#5477
• Feature: GPU Memory Recorder by @Critsium-xy in deepmodeling#5471
• Feature: make force and stress of sDFT support GPU by @Qianruipku in deepmodeling#5487
• Feature: LR-TDDFT support reading fxc from file or calculating fxc by a specified charge file by @maki49 in deepmodeling#5393

Fix

• Fix cal_edm_tddft by @ESROAMER in deepmodeling#5396
• Fix: disable the XC in LibXC in which nonlocal dispersion correction is required by @kirk0830 in deepmodeling#5391
• Fix: not build useless library without ENABLE_LCAO by @dyzheng in deepmodeling#5412
• Fix: update the example of vdwd3 acoording to the latest impl. by @kirk0830 in deepmodeling#5418
• Fix R-index mismatch in lr_util_hcontainer by @maki49 in deepmodeling#5456
• fixing the sigma value in example input files and adding comments to the ecutwfc keyword (Useful Information: lower the barrier for users who is not familiar with 'ecut' in the INPUT file)) by @qq270814845 in deepmodeling#5451
• Fix: Compiling error for ROCM by @dyzheng in deepmodeling#5464
• Fix the repeated initial guess and use diagonal precondition in LR::HSolver; Fix a segfault and non-hermitian in multi-k op_lr_exx by @maki49 in deepmodeling#5468
• Fix: let the coverage test pass without checking for its correctness by @WHUweiqingzhou in deepmodeling#5469
• Fix: compile cuda without openmp by @Qianruipku in deepmodeling#5488
• Fix GPU memory recorder's memory leak by @Critsium-xy in deepmodeling#5491
• Fix: nscf for hse by @YuLiu98 in deepmodeling#5499
• Fix: provide more information on 2d process grid error message by @jinzx10 in deepmodeling#5509
• Fix: support lmax of orbital 5, 6, 7 by @kirk0830 in deepmodeling#5519
• Fix: fix the compilation failure with DFTD3 autoset implementation by @kirk0830 in deepmodeling#5517
• Fix: fix a bug of relax_nmax default by @WHUweiqingzhou in deepmodeling#5506
• Fix: init nonlocal beta orbitals only when necessary by @maki49 in deepmodeling#5511
• Fix: fix the stoi failure for output flag out_chg by @kirk0830 in deepmodeling#5526
• Fix: set zero for unused psi data for nspin4 by @dyzheng in deepmodeling#5524
• Fix: support lmax of orbital 8,9 by @QuantumMisaka in deepmodeling#5528
• Fix: recover the use of -1 value of out_chg by @kirk0830 in deepmodeling#5540
• Fix: swap the sizeof() be the first multiplier to avoid overflow of int by @kirk0830 in deepmodeling#5561
• fix bug: change Mixing_Data::length from int to size_t by @linpeize in deepmodeling#5545

Doc

• Docs: Add Chinese wiki page link to README by @Cstandardlib in deepmodeling#5382

Refactor

• Refactor: wrap exx-routine in iter_finish into Exx_LRI_Interface by @maki49 in deepmodeling#5413
• Refactor: remove useless functions in esolver by @YuLiu98 in deepmodeling#5416
• Refactor: modify EXX realx/md calculation framework by @1041176461 in deepmodeling#5403
• Refactor: refactor iter_finish and iter_init by @YuLiu98 in deepmodeling#5426
• Fix&Refactor: soc force/stress error for LCAO code, refactor the force/stress code into operator by @dyzheng in deepmodeling#5381
• Remove git submodule LibRI and LibComm by @PeizeLin in deepmodeling#5428
• Refactor: runner() of esolver_ks by @YuLiu98 in deepmodeling#5445
• update toolchain LibComm sha256 by @PeizeLin in deepmodeling#5454
• Add function to support reading cereal binary format HexxR files. by @ErjieWu in deepmodeling#5453
• Code: divide charge_mixing.cpp into some files by @WHUweiqingzhou in deepmodeling#5427
• Refactor:Replace the current fft with templates and polymorphism by @A-006 in deepmodeling#5410
• update code format of Exx_LIP by @PeizeLin in deepmodeling#5473
• Refactor: move io_npz to ModuleIO by @YuLiu98 in deepmodeling#5475
• Refactor: remove lcao_fun.cpp by @YuLiu98 in deepmodeling#5481
• Update esolver_ks.h by @mohanchen in deepmodeling#5495
• Update esolver_ks_lcao.cpp by @mohanchen in deepmodeling#5494
• Update esolver_ks_lcao_tddft.h by @mohanchen in deepmodeling#5496
• Refactor: replace pvpr with hcontainer by @dzzz2001 in deepmodeling#5490
• Update esolver_ks_pw.cpp by @mohanchen in deepmodeling#5498
• Refactor: move cal_edm_tddft to module_dm by @YuLiu98 in deepmodeling#5485
• Refactor: remove nscf() by @YuLiu98 in deepmodeling#5455
• Refactor:Add cuda support for fft_bundle by @A-006 in deepmodeling#5508
• Refactor: move dftu_cal_occup_m to dftu by @YuLiu98 in deepmodeling#5512
• Refactor: remove the redundant macro in source file of VDW module by @kirk0830 in deepmodeling#5562
• Update init_orb.cpp by @mohanchen in deepmodeling#5551
• Update gint_gamma.h by @mohanchen in deepmodeling#5550
• Update mult_psi_dmr.cpp by @mohanchen in deepmodeling#5552
• Refactor: remove init_wfc&mem_saver&out_wfc_pw&out_wfc_r of wavefunc in abacus by @haozhihan in deepmodeling#5557
• Refactor: make get_S a new esolver by @YuLiu98 in deepmodeling#5515
• Refactor: refactor the relevant code for psi initializer by @haozhihan in deepmodeling#5474
• Refactor: remove init_after_vc by @YuLiu98 in deepmodeling#5547
• Refactor: remove set_matrix_grid by @YuLiu98 in deepmodeling#5558
• Refactor: remove pw_init_globalc.cpp by @YuLiu98 in deepmodeling#5559
• Refactor: remove dpks_cal_e_delta_band.cpp by @YuLiu98 in deepmodeling#5560
• Refactor: merge before_all_runners of tddft and lcao by @YuLiu98 in deepmodeling#5531
• Refactor: refactor psi init & wfinit class by @haozhihan in deepmodeling#5533
• Update gint.h by @mohanchen in deepmodeling#5525
• Refactor: replace raw pointers to vector in atom_spec.h by @dyzheng in deepmodeling#5521
• Refactor atom_input and unify the fake atom data structure of grid and atom_input by @goodchong in deepmodeling#5546

Test

• Integration test: Rename folders for consistency with get_pchg and get_wf by @AsTonyshment in deepmodeling#5431
• Additional explanations to the example files and fixing result.ref file in examples/bsse/water by @qq270814845 in deepmodeling#5484
• Tests: supplementing some tests with OPENMP...

v3.8.2

Feature

• Feature: LR-TDDFT for open-shell systems by @maki49 in deepmodeling#5312
• Feature: Porting abacus to DSP hardware (mtblas part) by @Critsium-xy in deepmodeling#5301
• Feature: MPI available on ABACUS DSP version by @Critsium-xy in deepmodeling#5351
• Feature: make SCF converges only if drho and dene is smaller than threshold by @WHUweiqingzhou in deepmodeling#5357
• Feature: make init stochastic WF support GPU by @Qianruipku in deepmodeling#5365
• Feature: move scf_ene_thr before mix_rho by @WHUweiqingzhou in deepmodeling#5375
• Feature: change the default value of ecutwfc based on basis_type by @WHUweiqingzhou in deepmodeling#5390
• Feature: Add Cell for pyabacus by @jieli-matrix in deepmodeling#5247
• Unify the output of BFGS, CG, and FIRE relaxation method by @sunliang98 in deepmodeling#5374

Refactor

• Refactor: replace sto_hchi by HamiltSdftPW::hPsi by @Qianruipku in deepmodeling#5298
• Refactor: remove read_rho and make read_cube independent of esolver_type by @maki49 in deepmodeling#5323
• Refactor: Organize code structure to improve maintainability in pyabacus by @a1henu in deepmodeling#5346
• Refactor: move print_rhofft and print_wfcfft to ModuleIO by @YuLiu98 in deepmodeling#5358
• Refactor IO cube (Useful Information: excellent example for discussions and actions among ABACUS developers) by @maki49 in deepmodeling#5362
• Remove DiagH class in hsolver by @Cstandardlib in deepmodeling#5307
• Remove diagh.h in module_hsolver by @Cstandardlib in deepmodeling#5332
• Remove install_dsp.sh by @Critsium-xy in deepmodeling#5337

Fix

• Fix: cannot compile without OPENMP by @Qianruipku in deepmodeling#5316
• Fix: fix nspin=4 error when device=gpu by @dzzz2001 in deepmodeling#5319
• Fix: PR conflicts of #5298 and #5312 by @Qianruipku in deepmodeling#5329
• Fix::Change the gamma_only_lcao when nspin=4 by @A-006 in deepmodeling#5322
• Fix: boost Davidson by removal of useless scc by @Cstandardlib in deepmodeling#4874
• Fix: do not bcast my_rank by @YuLiu98 in deepmodeling#5339
• Fix: Fix Consts memory leak by directly removing custome consts by @Critsium-xy in deepmodeling#5344
• Fix: make EXX symmetry consistent with the fixed irreducible k-points by @maki49 in deepmodeling#5348
• Change the default setting for symmetry when berry_phase=1 by @ErjieWu in deepmodeling#5349
• Add number of threads output in stdout by @QuantumMisaka in deepmodeling#5281
• Fix: make the symmetry condition in RPA consistent with EXX by @maki49 in deepmodeling#5355
• Fix: force and stress calculation with noncollinear-spin or SOC for PW code by @dyzheng in deepmodeling#5377
• Fix: widen the range of support on STRU file of Molden interface by @kirk0830 in deepmodeling#5388
• Fix: disable four rarely used functionals which involves the laplacian of rho by @kirk0830 in deepmodeling#5392

Doc

• doc: fix typo in kpt.md by @pxlxingliang in deepmodeling#5320
• docs: replace sphinx-rtd-theme with sphinx-book-theme by @njzjz-bot in deepmodeling#5360
• Docs: update the docs about DeePKS by @WHUweiqingzhou in deepmodeling#5385
• Docs: add the docs about DeePTB by @WHUweiqingzhou in deepmodeling#5386

Perf

• Performance: change the position of open mp by @Qianruipku in deepmodeling#5327

Build

• Toolchain: fix build scripts by @QuantumMisaka in deepmodeling#5350

Test

• Test: unit test for read/write_cube by @maki49 in deepmodeling#5384

New Contributors

• @ErjieWu made their first contribution in deepmodeling#5349

Full Changelog: v3.8.1...v3.8.2

v3.8.1

What's Changed

Build(deps)

• Bump pre-commit-ci/lite-action from 1.0.3 to 1.1.0 by @dependabot in deepmodeling#5227

CI

• Align test commands for coverage tests by @caic99 in deepmodeling#5219
• add back missing command for codecov by @caic99 in deepmodeling#5222

Docs

• Modify the berry phase document. by @jingan-181 in deepmodeling#5293
• update default behaviors on building built-in libm by @caic99 in deepmodeling#5218
• update the documentation about pseudopotential and orbitals by @kirk0830 in deepmodeling#5294

Feature

• Becke's partition for multi-center grid integration by @jinzx10 in deepmodeling#5292
• Enable PyTorch backend for DeePMD-kit v3 by @YuLiu98 in deepmodeling#5253
• Support outputting real space wave functions in Gaussian CUBE format by @AsTonyshment in deepmodeling#5140
• update new version of dav_subspace with higher performance by @dyzheng in deepmodeling#5199
• TDDFT now can use ks_solver=cusolver, and velocity gauge is able to use Heaviside external field by @AsTonyshment in deepmodeling#5238

Fix

• Fix a segfault in rhog_symmetry by @maki49 in deepmodeling#5303
• Fix memory bug in XC_Functional_Libxc::cal_gdr() by @PeizeLin in deepmodeling#5208
• Fix minor bug of EXX operator and default value by @maki49 in deepmodeling#5252
• Fix the memory leak in integrated test case 919_OF_out_elf by @sunliang98 in deepmodeling#5211
• fix a deadlock bug in CUDA version of gint by @dzzz2001 in deepmodeling#5210
• fix undefined behavior in cusolver by @dzzz2001 in deepmodeling#5251
• md restart can not read STRU by @YuLiu98 in deepmodeling#5215
• nupdown = 0 for spin-unpolarized calculation by @jinzx10 in deepmodeling#5305
• performance and memory for NSPIN=4 in LCAO base by @dyzheng in deepmodeling#5249
• remove unnecessary gpu memory allocation under LCAO basis by @dzzz2001 in deepmodeling#5258
• revert pre-commit update by @caic99 in deepmodeling#5244

Refactor

• Change the variable type. by @A-006 in deepmodeling#5201
• Change wrapper spsi_func in hsolver-dav by @Cstandardlib in deepmodeling#5205
• Refactor XC_Functional_Libxc::convert_vtxc_v() by @PeizeLin in deepmodeling#5212
• Refactor class DensityMatrix: remove the dependence on K_Vectors and the ambiguity of _nks by @maki49 in deepmodeling#5224
• Refactor hpsi_func in hsolver by @Cstandardlib in deepmodeling#5202
• Remove Base class DiagH in LCAO code by @Cstandardlib in deepmodeling#5239
• Remove DiagH Base class in pw by @Cstandardlib in deepmodeling#5225
• Remove DiagH of lcao PEXSI by @Cstandardlib in deepmodeling#5259
• Seperate BLAS functions' declaration and implementation, and add a device_type flag for blas kernels by @Critsium-xy in deepmodeling#5242
• Sorting out the calculation logic of pexsi in hsolver-lcao by @haozhihan in deepmodeling#5299
• Unify the interfaces of Pulay terms of force and stress by @maki49 in deepmodeling#5130
• Use memory_op to set diag_const_nums by @Critsium-xy in deepmodeling#5246
• refactor solve func in hsolver-lcao class by @haozhihan in deepmodeling#5257
• remove nspin dependence form Gint by @maki49 in deepmodeling#5304
• Use PARAM instead of GlobalV::NBAND,NLocal by @A-006 in deepmodeling#5193

Test

• add cases for wfcinit by @Qianruipku in deepmodeling#5197
• fix some incorrect INPUT files by @dzzz2001 in deepmodeling#5284

Tools

• Toolchain fix stage4 by @QuantumMisaka in deepmodeling#5233
• toolchain bug fix by @QuantumMisaka in deepmodeling#5223

Full Changelog: v3.8.0...v3.8.1

v3.8.0

What's Changed

Feature

• Add davidson function to pyabacus by @a1henu in deepmodeling#5112
• Calculate and output electron localization function (ELF) with KSDFT and OFDFT by @sunliang98 in deepmodeling#5139
• Delley's grid for quadrature on the unit sphere by @jinzx10 in deepmodeling#5131
• RI-Hartree for LR-TDDFT benchmark with FHI-aims by @maki49 in deepmodeling#5084
• Radial quadrature grid by @jinzx10 in deepmodeling#5173
• Space group symmetry for EXX based on LibRI v0.2.1.0 by @maki49 in deepmodeling#5063
• add new init_chg method with wavefunctions by @Qianruipku in deepmodeling#5082

Fix

• Fix docs according to #5133 by @Cstandardlib in deepmodeling#5169
• Fix parallel LR-EXX and add a test case by @maki49 in deepmodeling#5188
• Fix read/write HexxR at nspin=4 by @maki49 in deepmodeling#5142
• Fix serial version compiling bug by @Critsium-xy in deepmodeling#5079
• Fix the undefined behavior in sph_bessel_recursive by @maki49 in deepmodeling#5158
• If the number of NAOs for an angular momentum is 0, filter the NAOs in exx by @PeizeLin in deepmodeling#5152
• Update function calls in pyabacus to align with new function signature in hpsi_func by @a1henu in deepmodeling#5176
• timer not closed in TDDFT code by @AsTonyshment in deepmodeling#5172
• add MPI_Barrier in unittest of CifParser when necessary to avoid unexpected behavoir by @kirk0830 in deepmodeling#5167
• add threshold file and enlarge ecut in exx test cases to prevent CI test failure by randomness by @maki49 in deepmodeling#5096
• bug of cal_ux by @Qianruipku in deepmodeling#5165
• discourage out_mul for PW to prohibit segfault error by @kirk0830 in deepmodeling#5102
• enlarge the threshold of case 281 by @maki49 in deepmodeling#5117
• fix a bug in diago_elpa_native.cpp by @dzzz2001 in deepmodeling#5155
• fix a cuda runtime error introduced by PR #5061 by @dzzz2001 in deepmodeling#5071
• init_chg wfc support npsin = 4 by @Qianruipku in deepmodeling#5166
• let only one rank do file I/O in unittest of orb_io by @kirk0830 in deepmodeling#5185
• minor fixes in LR by @maki49 in deepmodeling#5187
• move back Kpoint when basis_type="pw" by @A-006 in deepmodeling#5129
• optimize the memory usage by psi_initializer by @kirk0830 in deepmodeling#5120
• recover the wannier90 interface for lcao_in_pw case by @kirk0830 in deepmodeling#5177
• segmentation fault when deepks_scf=0 but deepks_out_labels=1 by @xuan112358 in deepmodeling#5090
• support kpar > 1 case to write rhog by @kirk0830 in deepmodeling#5145
• wrong STRU read in md restart case by @YuLiu98 in deepmodeling#5157
• fix cusolvermp compiling error with icpc and update ks_solver doc by @dzzz2001 in deepmodeling#5196

Perf

• change default pw_seed=0 by @WHUweiqingzhou in deepmodeling#5179
• optimize td_current by @dzzz2001 in deepmodeling#5181

Refactor

• Refactor ModuleIO::read/write_cube() by @PeizeLin in deepmodeling#5150
• USE PARAM instead of GlobalV by @A-006 in deepmodeling#5053
• Use PARAM instead of GlobalV::dir* by @A-006 in deepmodeling#5097
• Use PARAM instead of GlobalV::domag* by @A-006 in deepmodeling#5115
• Use PARAM instead of GlobalV::test* by @A-006 in deepmodeling#5065
• Use PARAM instead of deepks* by @A-006 in deepmodeling#5104
• Use PARAM instead of ks_solver,nb2d,search_radius by @A-006 in deepmodeling#5138
• Use Param.inp insetead of GlobalV::MIXING* by @A-006 in deepmodeling#5070
• add CalAtomsInfo to modify parameter by @Qianruipku in deepmodeling#5132
• add namespace XC_Functional_Libxc by @PeizeLin in deepmodeling#5151
• consistent order of hpsi by @Cstandardlib in deepmodeling#5134
• optimize the performanace of psi_initializer with omp by @kirk0830 in deepmodeling#5146
• refactor HsolverPW & HsolverPW_SDFT func by @haozhihan in deepmodeling#5094
• refactor hsolver-lcao func by @haozhihan in deepmodeling#5148
• refactor paw code in HSolverLIP by @haozhihan in deepmodeling#5126
• remove GlobalC::ORB by @jinzx10 in deepmodeling#5085
• remove GlobalC::ORB in module_hamilt_lcao by @jinzx10 in deepmodeling#5068
• remove hsolver base class from module_hsolver by @haozhihan in deepmodeling#5093
• remove my_conj func from hsolver_lcao by @haozhihan in deepmodeling#5128
• remove useless warning for dp by @YuLiu98 in deepmodeling#5153
• use ELPA_WITH_NVIDIA_GPU_VERSION to judge elpa setup gpu by @goodchong in deepmodeling#5163
• Use PARAM instead of nspin,cal_stress by @A-006 in deepmodeling#5136

Tools

• Toochain update: new download url and MPICH/OpenMPI version by @QuantumMisaka in deepmodeling#5088
• Toolchain 202403 by @QuantumMisaka in deepmodeling#5144

Build

• Bump pre-commit-ci/lite-action from 1.0.2 to 1.0.3 by @dependabot in deepmodeling#5110

Docs

• update hpsi_func requirements by @Cstandardlib in deepmodeling#5190

Full Changelog: v3.7.5...v3.8.0

v3.7.5

What's Changed

Feature

• Feature: support automatic binary output of charge density by @kirk0830 in deepmodeling#4991
• add elpa native to solver generate eigen by @goodchong in deepmodeling#4969
• Feature: add fparam and aparam for dp esolver by @YuLiu98 in deepmodeling#5047
• Feature: add rescaling parameter into dp by @Qianruipku in deepmodeling#5050

Performance

• Perf: optimize the openmp strategy in calculate_HR by @dzzz2001 in deepmodeling#5037
• Perf: optimize function snap_psibeta_half_tddft by @dzzz2001 in deepmodeling#5041

Fix

• Build: Fix ENABLE_CNPY Link Errors by @jieli-matrix in deepmodeling#5003
• Fix: bug in charge extrapolation by @YuLiu98 in deepmodeling#5007
• Fix toolchain scalapack problem by @QuantumMisaka in deepmodeling#5014
• Fix HexxR readin directory by @maki49 in deepmodeling#5025
• Fix bug in reallocating HContainter when not all the processors have elements of (0,0) atom pair by @maki49 in deepmodeling#5028
• Fix: close mixing_gg0 after PBE-loop in no-separate-loop EXX process by @maki49 in deepmodeling#5034
• Fix: fix the issue that out_chg -1 not really work by @kirk0830 in deepmodeling#5046
• Fix: Assert the mesh of <PP_BETA> not exceeding pp.mesh. by @sunliang98 in deepmodeling#5049
• fix wrong dp_potential after rescaling by @Qianruipku in deepmodeling#5055

Refactor

• Refactor: refactor set_diagethr func and remove phsol from esolver [version 2] by @haozhihan in deepmodeling#5017
• Refactor:Replace GlobalV::KSPACING with PARAM.inp.kspacing. by @A-006 in deepmodeling#5040
• Fix&Refactor: support naive and complete CIF file I/O interface by @kirk0830 in deepmodeling#5023
• Refactor: remove GlobalC::ORB from module_io by @jinzx10 in deepmodeling#5056
• Refactor: remove useless code about phsol by @haozhihan in deepmodeling#5054

Full Changelog: v3.7.4...v3.7.5

v3.7.4

What's Changed

Feature

• Feature: update LibRI v0.2.0 by @PeizeLin in deepmodeling#4830
• Feature: support control on precison of charge cube output by @kirk0830 in deepmodeling#4958
• Feature: Add diago_dav_subspace module to pyabacus by @a1henu in deepmodeling#4883
• Feature: output T(k) by @jinzx10 in deepmodeling#4982

Fix

• Fix an EXX bug with out_mat_hs2 by @maki49 in deepmodeling#4956
• fix bug in catching properties for out_eband_terms by @maki49 in deepmodeling#4962
• Fix: Fix the I/O problem of Rappe pseudopotential caused by the change of mesh. by @sunliang98 in deepmodeling#4973
• Fix: do not always output HexxR but only for NSCF by @maki49 in deepmodeling#4994
• Fix: enable scf_ene_thr for EXX outer loop by @maki49 in deepmodeling#4993
• Fix compile warnings about after_scf by @maki49 in deepmodeling#4996

Refactor

• Refactor: rescale vel to temperature when read in vel by @YuLiu98 in deepmodeling#4953
• Refactor: reset_diag_ethr && cal_hsolve_error func in hsolver by @haozhihan in deepmodeling#4940
• Refactor: Remove Dependency on Custom Class const_nums in david by @Cstandardlib in deepmodeling#4950
• Refactor: update charge extra to accelerate md by @YuLiu98 in deepmodeling#4954
• Refactor: Remove the inheritance relationship between hsolverLCAO/hsolverLIP and hsolver by @haozhihan in deepmodeling#4960
• Refactor: remove template in Chebyshev by @Qianruipku in deepmodeling#4972
• Performance: heterogeneous operator of npw loop in force_cc. by @grysgreat in deepmodeling#4978

Tools

• Toolchain : libcomm version update by @QuantumMisaka in deepmodeling#4966
• add elpa gpu in docker cuda image by @goodchong in deepmodeling#4980

• update version by @pxlxingliang in deepmodeling#5001

New Contributors

• @a1henu made their first contribution in deepmodeling#4883

Full Changelog: v3.7.3...v3.7.4

v3.7.3

What's Changed

Feature

• (for development) support general realspace projection onto PW basis: SphericalBesselTransformer-based-FourierTransformation by @kirk0830 in deepmodeling#4864
• Support outputting partial charge densities for different k-points and spins separately when using PW basis set by @AsTonyshment in deepmodeling#4829
• automatically use gpu if possible by @caic99 in deepmodeling#4826
• enable SCF can converge if SCF reach a chosen energy threshold by @WHUweiqingzhou in deepmodeling#4898
• enable multi-k calculation for CUDA version of module_gint by @dzzz2001 in deepmodeling#4839
• stop abacus manually according to the keyword in EXIT by @YuLiu98 in deepmodeling#4822

Doc

• real spherical harmonics and basis ordering clarified by @jinzx10 in deepmodeling#4922
• SchmidtOrth in david by @Cstandardlib in deepmodeling#4855

Fix

• Fix a bug in stress op that could cause errors in OpenMP multithreading calculations. by @grysgreat in deepmodeling#4932
• Fix bug due to the forgotten fix_gamma in writing eband terms by @maki49 in deepmodeling#4934
• Fix bug in add_HexxR at nspin=4 by @maki49 in deepmodeling#4893
• Fix the issue of mete-vlocal not being initialized. by @A-006 in deepmodeling#4933
• Fix the issue of some timer instances not being closed, resulting in incorrect time statistics by @AsTonyshment in deepmodeling#4939
• Incorrect negative signs in length gague RT-TDDFT by @AsTonyshment in deepmodeling#4871
• Revert "Move the cal_nnrg file and modify the variable length. (#4886)" by @A-006 in deepmodeling#4921
• a possible bug when dir is auto by @Qianruipku in deepmodeling#4948
• avoid nan in the output of time percentage by @pxlxingliang in deepmodeling#4857
• avoid the redundant file-reading and remove the useless output in write_Vxc by @maki49 in deepmodeling#4902
• correct the behavior of profile1d function in cube_manipulator.py by @kirk0830 in deepmodeling#4892
• dcu error in pw_force calculation by @grysgreat in deepmodeling#4786
• delete the unexpected debug info during scf by @kirk0830 in deepmodeling#4936
• error with DFTU force&stress with NSPIN=4 by @dyzheng in deepmodeling#4825
• fix the bug induced by pseudo_dir and orbital_dir default value by @Qianruipku in deepmodeling#4881
• improve the experience of using molden.py postprocessing tool by both developer and user by @kirk0830 in deepmodeling#4942
• reference to parameter instead of global variable in tool functions in DiagoDavid by @Cstandardlib in deepmodeling#4873

Perf

• optimize the construction of HexxR in NSCF by @maki49 in deepmodeling#4952
• use openmp to accelerate fvnl_dbeta_gamma.cpp by @dzzz2001 in deepmodeling#4814

Refactor

• Add heterogeneous parallel code for the stress loc module. by @grysgreat in deepmodeling#4854
• Continue to move the deepks output files into the OUT folder by @xuan112358 in deepmodeling#4924
• Heterogeneous parallel acceleration hsolver-pw force_scc. by @grysgreat in deepmodeling#4759
• Make Hsolver_sdft a local variable in hamilt_to_density function by @Qianruipku in deepmodeling#4941
• Move pseudo::set_pseudo to Pseudopot::complete_default. by @sunliang98 in deepmodeling#4811
• Move the cal_nnrg file and modify the variable length. by @A-006 in deepmodeling#4886
• Relate to PEXSI-related changes caused by refactor #4767 by @Flying-dragon-boxing in deepmodeling#4858
• Remove INPUT class by @Qianruipku in deepmodeling#4815
• Replace Esolver_OF::mu_ with efermi. by @sunliang98 in deepmodeling#4849
• Replace the pointers in pseudo and Pseudopot_upf with std::vector. by @sunliang98 in deepmodeling#4862
• Use lambda expressions to reduce if conditions. by @grysgreat in deepmodeling#4828
• Use pointers instead of function calls in OpenMP by @A-006 in deepmodeling#4827
• add cal_becp-like example for radial projector-involving PW operators development by @kirk0830 in deepmodeling#4887
• change HsolverPW call manner by @haozhihan in deepmodeling#4795
• change hsolver-lcao call manner in SpinConstrain by @haozhihan in deepmodeling#4946
• change hsolver-lip call manner by @haozhihan in deepmodeling#4931
• change hsolver_lcao call manner by @haozhihan in deepmodeling#4929
• change the order of initializing member variables by @kirk0830 in deepmodeling#4865
• discourage part of the use of c-style array in psi initializer by @kirk0830 in deepmodeling#4866
• merge after_scf by @YuLiu98 in deepmodeling#4889
• move set_is_occupied func from hsolver to elecstate by @haozhihan in deepmodeling#4847
• remove pelec frome hsolverpw solve func by @haozhihan in deepmodeling#4846
• remove do_after_converge by @YuLiu98 in deepmodeling#4910
• remove function mult_psi_DM and mult_psi_DM_new by @dzzz2001 in deepmodeling#4926
• remove pes from hsolver by @haozhihan in deepmodeling#4861
• remove the inheritance of HSolverLR by @maki49 in deepmodeling#4917
• remove uncessary interfaces in module_io by @YuLiu98 in deepmodeling#4835
• remove useless values in Hsolverpw by @haozhihan in deepmodeling#4875
• replace dsytrf & dsytri & gemv by dsysv in Broyden_mixing by @WHUweiqingzhou in deepmodeling#4842

Tools

• Toolchain 202402 by @QuantumMisaka in deepmodeling#4945
• support molden file generation from ABACUS LCAO calculation via NAO2GTO by @kirk0830 in deepmodeling#4937

Full Changelog: deepmodeling/abacus-develop@v3.7.2...v3.7.3