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@WHUweiqingzhou WHUweiqingzhou released this 29 Jul 06:26
· 294 commits to develop since this release
v3.7.2
a0d709f
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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 #4797
  • Refactor: allocate david gpu memory in unified constructor&destructor by @Cstandardlib in #4806
  • Refactor: remove diago_iter_assist from hsolverPW by @haozhihan in #4790
  • Update Esolver and DeePKS (5th) by @mohanchen in #4809
  • Refactor: remove globalV from hsolver_pw by @haozhihan in #4764
  • Keep refactoring DeePKS module (the third one) by @mohanchen in #4777

Code Quality

  • Code Quality: polish the docs in Symmetry Class and remove some unused functions by @WHUweiqingzhou in #4776

Docs

  • Doc: Correct the formula of $\Delta\rho_R$ in the annotation of scf_thr_type. by @sunliang98 in #4683
  • Docs: adjust read the docs grammar as suggested by @caic99 in #4730
  • Docs: add docs for running_scf.log file in docs/advanced/input_files. by @JohnYan98 in #4771
  • Tool: for Gaussian cube file manipulation (Useful Information: ABACUS+Bader charge analysis) by @kirk0830 in #4684

New Contributors

Full Changelog: v3.7.1...v3.7.2

Contributors

mohanchen, hongriTianqi, and 22 other contributors
Assets 2
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