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_corrof some elements are -1 by @dyzheng in deepmodeling#6049 - Fix: add the print header for
cusolvermpin scf info by @kirk0830 in deepmodeling#6038 - Fix:
nanvalues 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_tauto 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
.gitignoreafter 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