v3.9.0.8

What's Changed

Fix

• Fix: fix a bug of out_mat_dh by @dzzz2001 in deepmodeling#6283

Feature

• Add Mt_Gemm for the nonlocal_pw by @A-006 in deepmodeling#6253
• Feature: universal customized parameterization on exchange-correlation functionals by @kirk0830 in deepmodeling#6270
• Feature: add complex erf function by @1041176461 in deepmodeling#6301
• add exx nscf file check by @linpeize in deepmodeling#6288
• add write_libxc_r by @linpeize in deepmodeling#6293
• Combine relax_new with relax_old by @19hello in deepmodeling#6303
• print out geometry information during bfgs_trad relax by @lanshuyue in deepmodeling#6314

Refactor

• Reconstruct the LCAO codes for the parameter 'PARAM.inp.out_interval', enable a unified control of output information every few ionic steps. by @mohanchen in deepmodeling#6272
• Update the 'get_s' command and related description. Update the 'DOS' output filenames. Move some functions in 'after_all_runners' to 'after_scf'. Change 'out_dm' to 'out_dmk' and change 'out_dm1' to 'out_dmr' by @mohanchen in deepmodeling#6278
• Move DeePKS printing message from screen to log file. by @ErjieWu in deepmodeling#6281
• Refactor: replace ENABLE_DEEPKS & ENABLE_MLKEDF with ENABLE_MLALGO by @haozhihan in deepmodeling#6271
• Refactor: Migrate ML KEDF Descriptor Calculation & Output to module_io by @sunliang98 in deepmodeling#6287
• Refactor: Combine some checking functions in DeePKS. by @ErjieWu in deepmodeling#6285
• Refactor: Optimize the code structure of K_Vectors by @Flying-dragon-boxing in deepmodeling#6263
• Change examples and update DOS files, etc. by @mohanchen in deepmodeling#6291
• [Refactor] Move certain files to source_main by @Critsium-xy in deepmodeling#6290
• refactor Exx_Info::coulomb_param for RI by @linpeize in deepmodeling#6295
• Update output filenames for PCHG by @mohanchen in deepmodeling#6299
• [Refactor] Rename module_esolver to source_esolver by @Critsium-xy in deepmodeling#6300
• [Refactor] Rename module_hsolver to source_hsolver by @Critsium-xy in deepmodeling#6305
• Refactor: the ccp parameters to support additional Coulomb matrix construction methods. by @1041176461 in deepmodeling#6307
• [Refactor] Rename module_base to source_base by @Critsium-xy in deepmodeling#6311
• Refactor: change the name of keyword force_thr_ev2 to force_zero_out for clarity by @kirk0830 in deepmodeling#6313
• remove deprecated INPUT exx parameters by @linpeize in deepmodeling#6317

Test

• Test: Add version check workflow for release validation by @sunliang98 in deepmodeling#6273

Version Update

• Update version.h by @xuan112358 in deepmodeling#6320

New Contributors

• @lanshuyue made their first contribution in deepmodeling#6314

Full Changelog: deepmodeling/abacus-develop@v3.9.0.7...v3.9.0.8