GitHub - susilehtola/erkale: ERKALE -- HF/DFT from Hel

ERKALE -- HF/DFT from Hel

Name	Name	Last commit message	Last commit date
Latest commit susilehtola Tighten the default density fitting threshold to 1e-7. Mar 24, 2025 ab1145d · Mar 24, 2025 History 2,191 Commits
.github/workflows	.github/workflows	Should specify hdf5 library	Jun 23, 2021
basis	basis	Add protonic basis sets	Mar 18, 2025
cmake	cmake	Changed first name from Jussi to Susi.	Nov 25, 2012
config	config	Incremental formation was not working, re-enabled it.	Jul 26, 2013
doc	doc	Updates to users' guide	Jan 28, 2021
examples	examples	Drop deprecated keyword from example runfile.	May 16, 2014
refdata	refdata	Another try to fix the tests. (#35 )	Nov 18, 2018
sap	sap	Update SAP potentials from more accurate finite element calculations.	Nov 20, 2019
src	src	Tighten the default density fitting threshold to 1e-7.	Mar 24, 2025
tests	tests	Another try to fix the tests. (#35 )	Nov 18, 2018
AUTHORS	AUTHORS	Updated AUTHORS.	Nov 7, 2013
CITATION	CITATION	Add a few missing citations.	Mar 12, 2015
CMakeLists.txt	CMakeLists.txt	Catching C++ exceptions is now a compile time option	May 22, 2023
COPYING	COPYING	Initial import.	May 21, 2011
Doxyfile	Doxyfile	Initial import.	May 21, 2011
INSTALL	INSTALL	Update INSTALL.	May 29, 2019
LICENSE	LICENSE	Add a LICENSE document	May 29, 2019
README.md	README.md	Add Users' Guide to repository.	Jan 7, 2019
TODO	TODO	Update TODO.	Mar 22, 2015
compile.sh	compile.sh	Fix closing shell if script gets sourced	Dec 15, 2020