v3.7.5
What's Changed
Feature
- Feature: support automatic binary output of charge density by @kirk0830 in deepmodeling#4991
- add elpa native to solver generate eigen by @goodchong in deepmodeling#4969
- Feature: add fparam and aparam for dp esolver by @YuLiu98 in deepmodeling#5047
- Feature: add rescaling parameter into dp by @Qianruipku in deepmodeling#5050
Performance
- Perf: optimize the openmp strategy in calculate_HR by @dzzz2001 in deepmodeling#5037
- Perf: optimize function snap_psibeta_half_tddft by @dzzz2001 in deepmodeling#5041
Fix
- Build: Fix ENABLE_CNPY Link Errors by @jieli-matrix in deepmodeling#5003
- Fix: bug in charge extrapolation by @YuLiu98 in deepmodeling#5007
- Fix toolchain scalapack problem by @QuantumMisaka in deepmodeling#5014
- Fix HexxR readin directory by @maki49 in deepmodeling#5025
- Fix bug in reallocating HContainter when not all the processors have elements of (0,0) atom pair by @maki49 in deepmodeling#5028
- Fix: close mixing_gg0 after PBE-loop in no-separate-loop EXX process by @maki49 in deepmodeling#5034
- Fix: fix the issue that
out_chg -1
not really work by @kirk0830 in deepmodeling#5046 - Fix: Assert the mesh of <PP_BETA> not exceeding pp.mesh. by @sunliang98 in deepmodeling#5049
- fix wrong dp_potential after rescaling by @Qianruipku in deepmodeling#5055
Refactor
- Refactor: refactor set_diagethr func and remove phsol from esolver [version 2] by @haozhihan in deepmodeling#5017
- Refactor:Replace GlobalV::KSPACING with PARAM.inp.kspacing. by @A-006 in deepmodeling#5040
- Fix&Refactor: support naive and complete CIF file I/O interface by @kirk0830 in deepmodeling#5023
- Refactor: remove GlobalC::ORB from module_io by @jinzx10 in deepmodeling#5056
- Refactor: remove useless code about phsol by @haozhihan in deepmodeling#5054
Full Changelog: v3.7.4...v3.7.5