v3.9.0.4
What's Changed
Feature
- Feature: add out_mat_ds to print <phi|dphi> matrix by @dyzheng in deepmodeling#6149
- Feature: LDOS mode for pw by @YuLiu98 in deepmodeling#6167
Fix
- Fix: A bug caused by the incorrect update of DMR for deepks_out_labels>0 but deepks_scf=0 by @ErjieWu in deepmodeling#6155
- Fix: Fix periodic boundary condition search issue by enforcing
search_pbc=trueby @AsTonyshment in deepmodeling#6163 - Fix: add MPI_Finalize in QUIT function by @Critsium-xy in deepmodeling#6160
- Fix : fix the segment fault of md/relax of deepks by changing location of ld.init_DMR to before_scf by @xuan112358 in deepmodeling#6170
Refactor
- Refactor: reduce the read-in loop in sts_line by @YuLiu98 in deepmodeling#6148
- Refactor the rt-TDDFT integrate tests by @mohanchen in deepmodeling#6157
- Update namespace ModuleGint by @linpeize in deepmodeling#6169
- Keep refactoring the integrate tests by @mohanchen in deepmodeling#6165
- Update get_wf codes and output formats by @mohanchen in deepmodeling#6154
Perf
- Perf: Use phialpha in calculate_HR in DeePKS to avoid duplicate calculations. by @ErjieWu in deepmodeling#6159
Test
- delete some useless integrate tests (in my opinions, we are wasting time to run these tests, they should be covered by unittests) by @mohanchen in deepmodeling#6152
- Add Gtest for GPU pw_basis and pw_basis_k by @A-006 in deepmodeling#6087
- Delete some useless integrate tests by @mohanchen in deepmodeling#6164
Full Changelog: v3.9.0.3...v3.9.0.4