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fix an output for debug (#6066) Doxygen Documentation Deployment #884: Commit 8b24258 pushed by mohanchen
4m 11s develop
develop
4m 11s
Refactor: Remove some files in DeePKS and add some features. (#6065) Doxygen Documentation Deployment #883: Commit 391b41b pushed by mohanchen
4m 1s develop
develop
4m 1s
Feature&Docs: support the indent control on FmtTable (#6055) Doxygen Documentation Deployment #882: Commit 4adc91b pushed by mohanchen
4m 24s develop
develop
4m 24s
Feature: write Vxc(R) (#6061) Doxygen Documentation Deployment #881: Commit 2e13f9f pushed by mohanchen
2m 38s develop
develop
2m 38s
Fix: nan values in LCAO band-decomposed charge density (get_pchg) (#6… Doxygen Documentation Deployment #880: Commit cdc88cf pushed by mohanchen
2m 31s develop
develop
2m 31s
Refactor: set dm_to_rho as a new esolver (#6059) Doxygen Documentation Deployment #879: Commit ef61f00 pushed by mohanchen
1m 17s develop
develop
1m 17s
Update output formats in running.log (#6053) Doxygen Documentation Deployment #878: Commit e119b1f pushed by Qianruipku
4m 47s develop
develop
4m 47s
[Toolchain] pack-run and package url (#6051) Doxygen Documentation Deployment #877: Commit c1c0b0b pushed by mohanchen
4m 19s develop
develop
4m 19s
Refactor symmetr.cpp, update some output formats in surfchem, etc. (#… Doxygen Documentation Deployment #876: Commit 239cc0a pushed by mohanchen
4m 8s develop
develop
4m 8s
Reopen unit test for DeePKS multi-k case. (#6039) Doxygen Documentation Deployment #875: Commit 924d29d pushed by mohanchen
4m 1s develop
develop
4m 1s
Add templates for recip_to_real in the pw_basis (#6023) Doxygen Documentation Deployment #874: Commit 2610f1e pushed by mohanchen
4m 4s develop
develop
4m 4s
Fix: add the print header for cusolvermp in scf info (#6038) Doxygen Documentation Deployment #873: Commit d591a60 pushed by mohanchen
4m 18s develop
develop
4m 18s
Fix: DFT+U force&stress with of some elements are -1 (#6049) Doxygen Documentation Deployment #872: Commit bbc0a91 pushed by mohanchen
3m 3s develop
develop
3m 3s
directly enter exx loop when init_wfc=file (#6019) Doxygen Documentation Deployment #871: Commit 0ec187d pushed by mohanchen
3m 56s develop
develop
3m 56s
Fix: Enable EXX PW ACE only when separate_loop is on (#6043) Doxygen Documentation Deployment #870: Commit d749424 pushed by mohanchen
5m 16s develop
develop
5m 16s
Feature: Make sKG support GPU (#6046) Doxygen Documentation Deployment #869: Commit 6b7796f pushed by mohanchen
3m 1s develop
develop
3m 1s
add LBFGS method (#6005) Doxygen Documentation Deployment #868: Commit 2b23c18 pushed by mohanchen
4m 0s develop
develop
4m 0s
Optimize: Compilation time of vdwd3_autoset_xcparam.cpp (#6042) Doxygen Documentation Deployment #867: Commit eef959d pushed by mohanchen
4m 8s develop
develop
4m 8s
exclude toolchain/install/ in .gitignore after toolchain run (#6033) Doxygen Documentation Deployment #866: Commit 7e4d663 pushed by mohanchen
4m 11s develop
develop
4m 11s
Fix: Angular momentum quantum number check in reading SOC pseudopot f… Doxygen Documentation Deployment #865: Commit 28a3540 pushed by mohanchen
1m 1s develop
develop
1m 1s
Add two LCAO base group GPU version compilation options in toolchain … Doxygen Documentation Deployment #864: Commit 76af832 pushed by mohanchen
3m 55s develop
develop
3m 55s
Update latest Intel oneAPI default compiler for cxx (#6035) Doxygen Documentation Deployment #863: Commit 65171f9 pushed by mohanchen
3m 48s develop
develop
3m 48s
Fix: Enhance the warning message when the XC name cannot be recognize… Doxygen Documentation Deployment #862: Commit fa3b783 pushed by mohanchen
5m 11s develop
develop
5m 11s
Fix: calculate magnetic moments with onsite_radius>0 (#6024) Doxygen Documentation Deployment #861: Commit bc05444 pushed by mohanchen
1m 0s develop
develop
1m 0s
Add genelpa warning if matrix is not positive definite (#6022) Doxygen Documentation Deployment #860: Commit 06df0ee pushed by mohanchen
4m 12s develop
develop
4m 12s