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