v3.9.0.23

What's Changed

Feature

• Feature: init_chg hr for initializing charge density with hrs1_nao.csr by @dyzheng in #6791

Fix

• Fix kpar check for DSP by @Cstandardlib in #6825
• Fix local pseudopotential energy calculation with k-point parallelization by @A-006 in #6827
• Fix: Resolve memory leak when using solvation model in relaxing geometry by @LKFEIYI in #6835
• [Fix] Fix Docker directory permissions in workflow by @ZhouXY-PKU in #6845
• Fix: Al ESP result discrepancy & add wavefunction normalization by @lyb9812 in #6853
• Fix: Yet another wrong index in act_op_kpar for spin-polarized calculations in EXX PW by @Flying-dragon-boxing in #6847
• Fix: correct nvc++ compiler compatibility issues by @dzzz2001 in #6854
• Fix: doc of soc by @dyzheng in #6856
• Fix&Doc: do not overwrite k-point weights for non-MP k-point lists by @dyzheng in #6857
• Fix: no k weights for get_wf by @dyzheng in #6859
• Fix: skip MPI test for lapack UT by @dyzheng in #6861
• Fix cudaErrIllegalAddress by using correct device pointer by @Cstandardlib in #6862

Refactor

• [Refactor] Replaced all exposed mathematical library interface by @Critsium-xy in #6828
• Simplify Lmax and rmesh in Matrix_Orbs and Center2_Orb by @linpeize in #6829
• Refactor class DensityMatrix. by @linpeize in #6831
• Add check for init_wfc to use proper atomic/random starting wavefunction by @Cstandardlib in #6833
• add DensityMatrix<complex,complex> by @linpeize in #6834
• Refactor implicit solvation model by @LKFEIYI in #6836
• Refactor: Remove dependency on shell commands for file operations by @A-006 in #6826
• Refactor: reduce FFT calls in Leps2 by @LKFEIYI in #6839
• [Refactor] Complete clean exposed mathematical library interfaces by @Critsium-xy in #6838
• [Refactor] Complete rework of diago_lapack by @Critsium-xy in #6843
• Refactor and Fix Parallel Handling of Plane Wave Counts in Eigenvalue Output by @A-006 in #6844
• Refactor ModuleESolver::init_esolver() by @linpeize in #6849
• Refactor: simplify snap_psibeta_half_tddft.cpp by @dzzz2001 in #6846

Test

• Add new tests in the integrate tests of LCAO gamma only calculations and update the index to count relax/MD steps, now all steps start from 1, not 0 by @mohanchen in #6821

Others

• Optimize install_openmpi.sh script by @19hello in #6863
• Bump version to v3.9.0.23 by @Cstandardlib in #6866

Full Changelog: v3.9.0.22...v3.9.0.23