v3.9.0.3

What's Changed

Feature

• Feature: Make KG-KSDFT support GPU by @Qianruipku in deepmodeling#6013
• Add two LCAO base group GPU version compilation options in toolchain by @tang070205 in deepmodeling#6014
• add LBFGS method by @19hello in deepmodeling#6005
• Feature: Make sKG support GPU by @Qianruipku in deepmodeling#6046
• Feature: write Vxc(R) by @maki49 in deepmodeling#6061
• Feature&Docs: support the indent control on FmtTable by @kirk0830 in deepmodeling#6055
• Feature: print the expectation value of angular momentum operators Lx/Ly/Lz for ABACUS NAO basis by @kirk0830 in deepmodeling#6097
• Feature: LDOS in pw basis set by @YuLiu98 in deepmodeling#6100
• Feature : deepks_out_labels = 2 for label preperation in deepks training by @xuan112358 in deepmodeling#6104
• Feature: LDOS in lcao basis sets by @YuLiu98 in deepmodeling#6123
• Feature: Add gamma point extrapolation for EXX PW by @Flying-dragon-boxing in deepmodeling#6118
• Feature: add postprocess for stm plot by @YuLiu98 in deepmodeling#6137

Fix

• Fix : out_mat_dh will lead to different result with MPI-1core with MPI-4core by @xuan112358 in deepmodeling#6018
• [Fix] Fix DCU port compilation error by @Critsium-xy in deepmodeling#6017
• Fix: calculate magnetic moments with onsite_radius>0(DFT+U case) by @dyzheng in deepmodeling#6024
• Fix: Enhance the warning message when the XC name cannot be recognized. by @sunliang98 in deepmodeling#6025
• Fix: Angular momentum quantum number check in reading SOC pseudopot file by @AsTonyshment in deepmodeling#6027
• Add genelpa warning if matrix is not positive definite by @Cstandardlib in deepmodeling#6022
• Fix: Enable EXX PW ACE only when separate_loop is on by @Flying-dragon-boxing in deepmodeling#6043
• Fix: directly enter exx loop when init_wfc=="file" by @maki49 in deepmodeling#6019
• Fix: DFT+U force&stress with orbital_corr of some elements are -1 by @dyzheng in deepmodeling#6049
• Fix: add the print header for cusolvermp in scf info by @kirk0830 in deepmodeling#6038
• Fix: nan values in LCAO band-decomposed charge density (get_pchg) by @AsTonyshment in deepmodeling#6060
• Fix an output for debug by @maki49 in deepmodeling#6066
• Fix: add a check before calculating EXX force by @maki49 in deepmodeling#6067
• Fixing problem for running meta functionals with kinetic energy density mixed by @BariumOxide13716 in deepmodeling#6071
• Fix: modify warning output by @dzzz2001 in deepmodeling#6074
• Fix: Sign problem in DeePKS cal_pdm(). by @ErjieWu in deepmodeling#6082
• Fix: std::out_of_range of map when out_mat_t with multi-core by @YuLiu98 in deepmodeling#6090
• fix a typo(missing newline) in cuda.md by @OutisLi in deepmodeling#6103
• Fix: v_delta_precalc error in DeePKS. by @ErjieWu in deepmodeling#6106
• Fix: add exit 1 for shell UTs by @Qianruipku in deepmodeling#6122
• Fix: bug of divide_mpi_groups by @Qianruipku in deepmodeling#6120
• Fix some output information typo by @mohanchen in deepmodeling#6133
• Fix: Enhance the computational stability of tau_vw. by @sunliang98 in deepmodeling#6136
• Fix: Avoid hexadecimal output during relax process of HSE by @xuan112358 in deepmodeling#6146
• Fix: update weight in ldos by @YuLiu98 in deepmodeling#6144

Refactor

• Refactor: math_kernel_op by @Qianruipku in deepmodeling#6020
• Add templates for recip_to_real in the pw_basis by @A-006 in deepmodeling#6023
• Refactor symmetr.cpp, update some output formats in surfchem, etc. by @mohanchen in deepmodeling#6052
• Update output formats in running.log by @mohanchen in deepmodeling#6053
• Refactor: set dm_to_rho as a new esolver by @YuLiu98 in deepmodeling#6059
• Refactor: Remove some files in DeePKS and add some features. by @ErjieWu in deepmodeling#6065
• Refactor:Change potentials to module_pot by @A-006 in deepmodeling#6070
• Refactor: reduce the memory consumption of cal_gint_vlocal by @dzzz2001 in deepmodeling#6069
• Update ABACUS output formats, accept it after 3.10 version by @mohanchen in deepmodeling#6076
• Refactor: replace 3.14 using PI by @YuLiu98 in deepmodeling#6085
• Refactor: Remove C++17 syntax and optimize DMR calculation in DeePKS. by @ErjieWu in deepmodeling#6094
• Rafactor:remove GlobalC::rhopw by @A-006 in deepmodeling#6093
• Update Hamiltonian and Operator classes by @mohanchen in deepmodeling#6084
• [Refactor] Remove uncapsulted scalapack functions in dftu_occup.cpp by @Critsium-xy in deepmodeling#6099
• Refactor: Simplify some functions in DeePKS. by @ErjieWu in deepmodeling#6102
• Update DOS output formats (pw basis). by @mohanchen in deepmodeling#6113
• Refactor&Docs: add annotation beside commented-out lines in VDW module by @kirk0830 in deepmodeling#6117
• Refactor the LCAO DOS codes by @mohanchen in deepmodeling#6127
• Refactor: Move cal_tau to esolver_ks.cpp. by @sunliang98 in deepmodeling#6135
• Refactor: replace 3.14 using PI by @YuLiu98 in deepmodeling#6085
• Update DOS codes and related changes with respect to 'magnetzation' variable and default results of 204_NO_KP_NC example, reconstruct esolver by adding a new file pw_setup.cpp in esolver by @mohanchen in deepmodeling#6145

Perf

• Optimize: Compilation time of vdwd3_autoset_xcparam.cpp by @Qianruipku in deepmodeling#6042
• Perf: optimize cal_DMR and folding_HR by @dzzz2001 in deepmodeling#6068

Test

• Test: add test and output for dry run by @YuLiu98 in deepmodeling#6015
• test: fix Dockerfile.intel by @pxlxingliang in deepmodeling#5999
• Reopen unit test for DeePKS multi-k case. by @ErjieWu in deepmodeling#6039
• Tests: remove mock of print func in md/esolver tests by @YuLiu98 in deepmodeling#6073
• changing test 218 by @BariumOxide13716 in deepmodeling#6088
• Test: add test for pw LDOS by @YuLiu98 in deepmodeling#6109

Docs

• Doc: fix the format by @WHUweiqingzhou in deepmodeling#6008
• Update latest Intel oneAPI default compiler for cxx by @Cstandardlib in deepmodeling#6035
• exclude toolchain/install/ in .gitignore after toolchain run by @kluophysics in deepmodeling#6033
• [Toolchain] pack-run and package url by @QuantumMisaka in deepmodeling#6051
• Feature&Docs: support the indent control on FmtTable by @kirk0830 in deepmodeling#6055
• Docs: Correct intro to output in quickstart by @Cstandardlib in deepmodeling#6095
• Refactor&Docs: add annotation beside commented-out lines in VDW module by @kirk0830 in deepmodeling#6117

New Contributors

• @tang070205 made their first contribution in deepmodeling#6014
• @kluophysics made their first contribution in deepmodeling#6033
• @OutisLi made their first contribution in deepmodeling#6103

Full Changelog: v3.9.0.2...v3.9.0.3