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Changes to dft interface to reflect libxc devel branch CMake CI #115: Commit d5034a0 pushed by susilehtola
July 1, 2024 10:37 2h 13m 52s master
master
July 1, 2024 10:37 2h 13m 52s
Fix a few bugs in the localization code introduced by changes elsewhere CMake CI #114: Commit 5afd003 pushed by susilehtola
June 27, 2024 08:20 2h 16m 1s master
master
June 27, 2024 08:20 2h 16m 1s
Always use block diagonal NEO guess CMake CI #113: Commit 8808410 pushed by susilehtola
June 15, 2024 15:52 2h 14m 13s neo
neo
June 15, 2024 15:52 2h 14m 13s
Fix location of include file CMake CI #112: Commit 0813402 pushed by susilehtola
June 14, 2024 12:36 2h 13m 55s neo
neo
June 14, 2024 12:36 2h 13m 55s
Implement removal of center-of-mass terms, not sure if this is 100% c… CMake CI #111: Commit bc85fe5 pushed by susilehtola
March 7, 2024 14:54 2h 13m 23s neo
neo
March 7, 2024 14:54 2h 13m 23s
Print out expected position and rms size CMake CI #110: Commit 38a25f9 pushed by susilehtola
March 5, 2024 07:48 2h 13m 1s neo
neo
March 5, 2024 07:48 2h 13m 1s
Make H2+ bond length customizable CMake CI #109: Commit 5f6be64 pushed by susilehtola
March 5, 2024 07:32 2h 13m 40s neo
neo
March 5, 2024 07:32 2h 13m 40s
Support for H2+ in hneoci CMake CI #108: Commit 1be8bf3 pushed by susilehtola
March 3, 2024 03:29 2h 13m 6s neo
neo
March 3, 2024 03:29 2h 13m 6s
CMake CI CMake CI #107: by susilehtola
February 4, 2024 07:16 2h 12m 46s neo
neo
February 4, 2024 07:16 2h 12m 46s
Autogenerated protonic basis CMake CI #106: Commit 586a2cb pushed by susilehtola
February 4, 2024 06:03 2h 14m 3s neo
neo
February 4, 2024 06:03 2h 14m 3s
Move find_identical_nuclei() function from guess to a proper function… CMake CI #105: Commit 560aaa1 pushed by susilehtola
February 2, 2024 05:17 2h 14m 37s master
master
February 2, 2024 05:17 2h 14m 37s
Changes CMake CI #104: Pull request #90 opened by susilehtola
February 2, 2024 05:16 2h 14m 24s changes
changes
February 2, 2024 05:16 2h 14m 24s
Move find_identical_nuclei() function from guess to a proper function… CMake CI #103: Commit 774d7cd pushed by susilehtola
February 2, 2024 05:15 2h 14m 54s changes
changes
February 2, 2024 05:15 2h 14m 54s
Considerably increase default linear dependence cutoffs in density fi… CMake CI #102: Commit 6373505 pushed by susilehtola
January 21, 2024 12:25 2h 12m 50s master
master
January 21, 2024 12:25 2h 12m 50s
Allocate memory in ERIscreen if none was given CMake CI #101: Commit cb5bb90 pushed by susilehtola
January 21, 2024 11:03 2h 20m 17s master
master
January 21, 2024 11:03 2h 20m 17s
Remove method of Eichkorn et al from density fitting code, instead al… CMake CI #100: Commit ec73829 pushed by susilehtola
January 21, 2024 10:59 2h 20m 40s master
master
January 21, 2024 10:59 2h 20m 40s
Fix bug in density fitting code CMake CI #99: Commit b423da9 pushed by susilehtola
January 17, 2024 07:50 2h 10m 54s master
master
January 17, 2024 07:50 2h 10m 54s
Fix issue in previous commit CMake CI #98: Commit 146f703 pushed by susilehtola
January 15, 2024 15:26 2h 10m 50s master
master
January 15, 2024 15:26 2h 10m 50s
Density matrix digestion CMake CI #97: Commit 40bb0b4 pushed by susilehtola
January 15, 2024 15:21 2m 22s master
master
January 15, 2024 15:21 2m 22s
Some changes CMake CI #96: Pull request #89 opened by susilehtola
January 15, 2024 15:21 2m 41s changes
changes
January 15, 2024 15:21 2m 41s
Density matrix digestion CMake CI #95: Commit 8808417 pushed by susilehtola
January 15, 2024 15:20 2m 16s changes
changes
January 15, 2024 15:20 2m 16s
Add citations to auxiliary basis generation CMake CI #94: Commit 2f6ddc9 pushed by susilehtola
September 29, 2023 12:11 2h 57m 41s master
master
September 29, 2023 12:11 2h 57m 41s
The basis set tool now has significant parallelized code so we should… CMake CI #93: Commit e020779 pushed by susilehtola
September 29, 2023 12:08 3h 25m 13s master
master
September 29, 2023 12:08 3h 25m 13s
Fix off-by-one error in ERIChol, which leads to crash if there is onl… CMake CI #92: Commit a8658f9 pushed by susilehtola
August 4, 2023 17:39 2h 59m 21s master
master
August 4, 2023 17:39 2h 59m 21s