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