v3.7.2

Feature

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

CI

• test: add an option to set thread number in Autotest.sh by @pxlxingliang in deepmodeling#4668
• Test: Unit test for diago_lapack, add a build test and update the document by @Critsium-xy in deepmodeling#4610
• Test: add ccache installation step to cuda.yml by @dzzz2001 in deepmodeling#4688
• test: to make test fail when execute catch_properties.sh failed by @pxlxingliang in deepmodeling#4700
• test: correct the inputs in /examples by @pxlxingliang in deepmodeling#4717
• Test: add return value for mock in tests to suppress compile warning by @Cstandardlib in deepmodeling#4775

Perf

• Perf: optimize function grad_rl_sph_harm by @dzzz2001 in deepmodeling#4671
• Perf: optimize function pow in module_gint by @dzzz2001 in deepmodeling#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 deepmodeling#4727

Fix

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

Refactor

• Refactor: adjust cif file output by @hongriTianqi in deepmodeling#4584
• Refactor: remove EXX in LM and finally remove LM by @maki49 in deepmodeling#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 deepmodeling#4658
• delete redundant setting in STRU by @Satinelamp in deepmodeling#4689
• Refactor: replace most of input varibles by parameter by @Qianruipku in deepmodeling#4693
• Refactor david: transitionally replace the Psi-type variables basis and psi by @Cstandardlib in deepmodeling#4701
• Refactor david: remove HamiltPW::sPsi inside DiagoDavid by @Cstandardlib in deepmodeling#4708
• Refactor: reorganized HSolverPW<T, Device>::solve function in HSolverPW by @haozhihan in deepmodeling#4675
• Refactor: Remove useless variables from read_pp.h. by @sunliang98 in deepmodeling#4711
• Remove redundant code about david in hsolver by @Cstandardlib in deepmodeling#4713
• Refactor: separate parallel_comm from parallel_global by @haozhihan in deepmodeling#4715
• Refactor ESolver, separate out some functions that will be moved to other places later. by @mohanchen in deepmodeling#4812
• Refactor: enable const md_para as md_line passing parameter by @YuLiu98 in deepmodeling#4808
• Refactor david: complete removal of Psi and Hamilt datatypes by @Cstandardlib in deepmodeling#4722
• Refactor hsolver: redesign david interface to be consistent with dav_subspace by @Cstandardlib in deepmodeling#4726
• Refactor: Remove most usage of pdiagh in hsolver_lcao.cpp by @Critsium-xy in deepmodeling#4742
• Refactor: remove the explicit use of std::make_unique use in unittest by @kirk0830 in deepmodeling#4745
• Remove init_basis_lcao from ESolver_LCAO to LCAO_domain （Useful information about how to clean up ESolver) by @mohanchen in deepmodeling#4746
• Refactor for the DeePKS module by @mohanchen in deepmodeling#4762
• Refactor david: add docs and standardize the code by @Cstandardlib in deepmodeling#4734
• Refactor: Remove usage of pdiag_parak in hsolver_lcao by @Critsium-xy in deepmodeling#4767
• Reduce the size of LCAO_deepks_torch.cpp by @mohanchen in deepmodeling#4773
• Style: add braces to avoid dangling else in module_io/restart.cpp by @Cstandardlib in deepmodeling#4774
• Refactor: refactor set_diagethr, cal_hsolerror, cal_hsolerror func in hsolver class by @haozhihan in deepmodeling#4769
• Refactor: move GPU deallocation code in david by @Cstandardlib in deepmodeling#4794
• Refactor DeepKS (the fourth one) by @mohanchen in deepmodeling#4784
• Refactor: reorder INPUT parameters by @Qianruipku in deepmodeling#4797
• Refactor: allocate david gpu memory in unified constructor&destructor by @Cstandardlib in deepmodeling#4806
• Refactor: remove diago_iter_assist from hsolverPW by @haozhihan in deepmodeling#4790
• Update Esolver and DeePKS (5th) by @mohanchen in deepmodeling#4809
• Refactor: remove globalV from hsolver_pw by @haozhihan in deepmodeling#4764
• Keep refactoring DeePKS module (the third one) by @mohanchen in deepmodeling#4777

Code Quality

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

Docs

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

New Contributors

• @JohnYan98 made their first contribution in deepmodeling#4771

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