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Releases: deepmodeling/abacus-develop

v3.8.5

12 Dec 09:27
@Qianruipku Qianruipku
v3.8.5
1f9779d
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v3.8.5

What's Changed

Feature

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

Fix

Refactor

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

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

Contributors

goodchong, mohanchen, and 13 other contributors
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v3.8.4

02 Dec 06:50
@WHUweiqingzhou WHUweiqingzhou
v3.8.4
b377902
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v3.8.4

What's Changed

Refactor

  • Feature: set relax_nmax=0 to enable dry run by @YuLiu98 in #5595
  • Feature: enable get_s for nspin=4 by @YuLiu98 in #5614
  • Feature: output mat of <phi|r|phi> with get_S by @dyzheng in #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 #5325
  • Implement a new BFGS optimizer, used for geometry relaxation by @19hello in #5467

Fix

Test

Doc

Refactor

New Contributors

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

Contributors

mohanchen, jinzx10, and 13 other contributors
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v3.8.3

22 Nov 08:05
@WHUweiqingzhou WHUweiqingzhou
v3.8.3
e0202e0
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v3.8.3

What's Changed

Feature

Fix

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

Doc

Refactor

Test

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

goodchong, mohanchen, and 22 other contributors
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v3.8.2

04 Nov 03:04
@dyzheng dyzheng
v3.8.2
9847e76
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v3.8.2

Feature

Refactor

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

Fix

Doc

Perf

Build

Test

New Contributors

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

Contributors

Critsium-xy, WHUweiqingzhou, and 15 other contributors
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v3.8.1

21 Oct 08:42
@kirk0830 kirk0830
v3.8.1
146a509
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v3.8.1

What's Changed

Build(deps)

CI

Docs

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

Feature

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

Fix

Refactor

Test

Tools

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

Contributors

Critsium-xy, jinzx10, and 16 other contributors
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v3.8.0

08 Oct 01:57
@kirk0830 kirk0830
v3.8.0
29b3abc
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v3.8.0

What's Changed

Feature

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

Fix

Perf

Refactor

Tools

Build

Docs

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

Contributors

goodchong, Critsium-xy, and 17 other contributors
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v3.7.5

09 Sep 06:41
@jinzx10 jinzx10
v3.7.5
732c2b8
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v3.7.5

What's Changed

Feature

Performance

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

Fix

Refactor

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

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

Contributors

goodchong, jinzx10, and 10 other contributors
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v3.7.4

26 Aug 05:04
@pxlxingliang pxlxingliang
v3.7.4
0324167
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v3.7.4

What's Changed

Feature

Fix

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

Refactor

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

Tools

New Contributors

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

Contributors

goodchong, jinzx10, and 12 other contributors
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v3.7.3

12 Aug 07:52
@kirk0830 kirk0830
v3.7.3
1ddf8e2
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v3.7.3

What's Changed

Feature

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

Doc

Fix

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

Perf

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

Refactor

Tools

Full Changelog: v3.7.2...v3.7.3

Contributors

jinzx10, WHUweiqingzhou, and 17 other contributors
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v3.7.2

29 Jul 06:26
@WHUweiqingzhou WHUweiqingzhou
v3.7.2
a0d709f
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v3.7.2

Feature

  • Feature: LR-TDDFT by @maki49 in #4472
  • Feature: enable multiple species in LJ by @YuLiu98 in #4659
  • Feature : Add deepks_v_delta, which can help to train DeepKS model with loss term about Hamiltonian, psi and band by @xuan112358 in #4594
  • Feature: nspin=2 LR-TDDFT solving singlet/triplet by @maki49 in #4710
  • Feature: read a slice of bands from WFC_NAO files & enable custom close-to-HOMO nocc for LR by @maki49 in #4691
  • Feature: Support calculation of multi-k point band-decomposed charge density under LCAO basis by @AsTonyshment in #4698
  • Feature: output vacuum level when output electrostatic potential by @YuLiu98 in #4799
  • Feature: write band energy of T, VL, VNL, Hartree and XC terms separately by @maki49 in #4805
  • Feature: Partial function heterogeneous parallel acceleration of force/stress_cc. by @grysgreat in #4555
  • Add normalization procedure for partial charge in multi-k calculations when if_separate_k=1 by @AsTonyshment in #4724
  • Feature: support k-parallelism diagonalization in lcao basis by @hongriTianqi in #4650
  • update out_dos_lcao of '2' for output PDOS by @Chentao168 in #4782

CI

Perf

  • Perf: optimize function grad_rl_sph_harm by @dzzz2001 in #4671
  • Perf: optimize function pow in module_gint by @dzzz2001 in #4680
  • Perf: optimize force calculation in module_gint (Useful information about how to take advantages of data locality to improve the code efficiency) by @dzzz2001 in #4727

Fix

  • Fix MKL problem in pyabacus example ex_s_rotate.py by @maki49 in #4669
  • Fix a possible compile error in module_lr/lr_spectrum.cpp by @maki49 in #4672
  • Fix the problematic logic in catch_properties.sh induced by #4472 by @maki49 in #4678
  • Fix the exx-md/relax bug induced by LM refactor by @maki49 in #4686
  • Fix: change C++14 codes to C++11 by @Qianruipku in #4682
  • Fix the missing EXX operator and minor refactor in LR-HSE by @maki49 in #4696
  • Fix: fix a typo related to pexsi in fedm_gamma.cpp by @Flying-dragon-boxing in #4702
  • Fix the bug causing incorrect Berry phase calculations under the pw basis. by @jingan-181 in #4704
  • Fix: error of non-diagonal nonlocal pseudopotential with LCAO by @dyzheng in #4705
  • Fix: replace part of GlobalV::var by parameter by @Qianruipku in #4706
  • Fix: memory leak of basis set in david by @Cstandardlib in #4731
  • Fix: replace most of bare pointers with weak/unique_ptr in module_lr to prevent memory leak (Useful information about how to use smart pointers in C++11)) by @maki49 in #4720
  • Fix: DeePKS MD calculation restart by DMK and fixed the lack of DeePKS tests by @dyzheng in #4605
  • Fix: eliminate compilaton error due to the #define private public macro in all unittests by @kirk0830 in #4733
  • Fix: no Fail of read_input_serial_test.cpp by @Qianruipku in #4749
  • Fix: Fix the memory leak cause by kbeta in read_pp.cpp by @sunliang98 in #4758
  • Fix: fix a memory leak in module_gint by @dzzz2001 in #4721
  • Fix: consider fractional electron number by @Qianruipku in #4770
  • Fix: eliminate the implicit type conversion when calculating number of electrons of system and repair bessel_nao_rcut behavior by @kirk0830 in #4788
  • Fix a memory leak in LR constructor by @maki49 in #4793
  • Fix bugs in deepks_v_delta by @xuan112358 in #4780
  • fix: wrong use of bessel_nao_rcut by @Qianruipku in #4792
  • Fix the incorrect calculation of partial charge for multi-k-points under both PW and LCAO when symmetry is turned on by @AsTonyshment in #4803

Refactor

  • Refactor: adjust cif file output by @hongriTianqi in #4584
  • Refactor: remove EXX in LM and finally remove LM by @maki49 in #4679
  • Refactor: remove comm_2D from Parallel_2D (Useful Information: BLACS encapsulates MPI and maintains its own internal data structure for MPI communicators) by @jinzx10 in #4658
  • delete redundant setting in STRU by @Satinelamp in #4689
  • Refactor: replace most of input varibles by parameter by @Qianruipku in #4693
  • Refactor david: transitionally replace the Psi-type variables basis and psi by @Cstandardlib in #4701
  • Refactor david: remove HamiltPW::sPsi inside DiagoDavid by @Cstandardlib in #4708
  • Refactor: reorganized HSolverPW<T, Device>::solve function in HSolverPW by @haozhihan in #4675
  • Refactor: Remove useless variables from read_pp.h. by @sunliang98 in #4711
  • Remove redundant code about david in hsolver by @Cstandardlib in #4713
  • Refactor: separate parallel_comm from parallel_global by @haozhihan in #4715
  • Refactor ESolver, separate out some functions that will be moved to other places later. by @mohanchen in #4812
  • Refactor: enable const md_para as md_line passing parameter by @YuLiu98 in #4808
  • Refactor david: complete removal of Psi and Hamilt datatypes by @Cstandardlib in #4722
  • Refactor hsolver: redesign david interface to be consistent with dav_subspace by @Cstandardlib in #4726
  • Refactor: Remove most usage of pdiagh in hsolver_lcao.cpp by @Critsium-xy in #4742
  • Refactor: remove the explicit use of std::make_unique use in unittest by @kirk0830 in #4745
  • Remove init_basis_lcao from ESolver_LCAO to LCAO_domain （Useful information about how to clean up ESolver) by @mohanchen in #4746
  • Refactor for the DeePKS module by @mohanchen in #4762
  • Refactor david: add docs and standardize the code by @Cstandardlib in #4734
  • Refactor: Remove usage of pdiag_parak in hsolver_lcao by @Critsium-xy in #4767
  • Reduce the size of LCAO_deepks_torch.cpp by @mohanchen in #4773
  • Style: add braces to avoid dangling else in module_io/restart.cpp by @Cstandardlib in #4774
  • Refactor: refactor set_diagethr, cal_hsolerror, cal_hsolerror func in hsolver class by @haozhihan in #4769
  • Refactor: move GPU deallocation code in david by @Cstandardlib in #4794
  • Refactor DeepKS (the fourth one) by @mohanchen in #4784
  • Refactor: reorder INPUT parameters by @Qianruipku in https://github.com/deepmodeling/a...
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Contributors

mohanchen, hongriTianqi, and 22 other contributors
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