v3.9.0.15

What's Changed

Feature

• Feature: add DFT-1/2 and shell DFT-1/2, only support PW esolvers_ks_pw. (Useful information to support DFT-1/2 method with pw basis set) by @Wuming-HUST in deepmodeling#6490

Fix

• Fix : add overlap output for deepks_out_freq_elec by @xuan112358 in deepmodeling#6505
• Fix: correct an output in LR hsolver by @maki49 in deepmodeling#6503
• fix: psi error for large system by @dyzheng in deepmodeling#6501
• Fix a minor bug in v_xc timer by @AsTonyshment in deepmodeling#6514
• Fix: fix output bug by @dzzz2001 in deepmodeling#6518
• Fix: fix memory leak in gint module by @dzzz2001 in deepmodeling#6515
• Fix: replace fflush with flush by @dzzz2001 in deepmodeling#6521
• Fix: Plug memory leak in dav_subspace by @Cstandardlib in deepmodeling#6532

Refactor

• Refactor: change cal_proj() to cal_mul() in Exx_Opt_Orb by @linpeize in deepmodeling#6506
• Refactor: EXX PW Code Structure by @Flying-dragon-boxing in deepmodeling#6431
• [Refactor] Move module_fft to source_base by @Critsium-xy in deepmodeling#6508
• Refactor: Simplify EXX related code in ESolver_KS_PW by @Flying-dragon-boxing in deepmodeling#6530
• Move some codes out of esolver_fp by @mohanchen in deepmodeling#6527
• 1. Improve output accuracy of Exx_Opt_Orb by @linpeize in deepmodeling#6509
• Update output formats, prepare for ABACUS 3.11 version by @mohanchen in deepmodeling#6522
• Add some timers related to FFT by @mohanchen in deepmodeling#6537

Test

• Tests: Update DeePKS UT to make sure it covers some checks. by @ErjieWu in deepmodeling#6480
• Tests: Activate PW/GPU test for out_wfc_pw by @Cstandardlib in deepmodeling#6523

Docs

• docs: Added keyword descriptions for the DFT-1/2 method. by @Wuming-HUST in deepmodeling#6528

Version Update

• Bump version to v3.9.0.15 by @Cstandardlib in deepmodeling#6540

New Contributors

• @Wuming-HUST made their first contribution in deepmodeling#6490

Full Changelog: deepmodeling/abacus-develop@v3.9.0.14...v3.9.0.15