PTEROSOR/QuAcK
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QuAcK is a small quantum chemistry package written in Fortran. It is mostly used for easy prototyping.
353 Commits 5 Branches 1 Tag 21 MiB
Fortran 93.4%
Python 2.6%
Shell 1.5%
Cuda 1.4%
C 1%
69a0b5193d
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Pierre-Francois Loos 69a0b5193d slow CIS(D) correction (in spinorbital basis)
2020-10-01 23:05:23 +02:00
basis basis 2020-01-17 13:57:03 +01:00
bin bin dir 2019-07-15 13:52:45 +02:00
examples slow CIS(D) correction (in spinorbital basis) 2020-10-01 23:05:23 +02:00
include GIC functional 2020-04-06 19:40:42 +02:00
input slow CIS(D) correction (in spinorbital basis) 2020-10-01 23:05:23 +02:00
int gitignore 2020-06-10 15:40:44 +02:00
lib add lib directory 2019-05-08 09:13:11 +02:00
plot add directories 2019-05-08 09:15:46 +02:00
scripts correction of EA sign and added Fundamental Gap in the print 2020-07-09 10:44:19 +02:00
src slow CIS(D) correction (in spinorbital basis) 2020-10-01 23:05:23 +02:00
utils inital commit for quack 2019-02-07 22:49:12 +01:00
GoDuck non dTDA 2020-06-01 11:35:17 +02:00
GoInt GoInt 2019-03-13 10:17:20 +01:00
GoQCaml beyond TDA for dynamic BSE 2020-05-20 16:46:07 +02:00
GoSph sph ready 2019-05-07 22:55:36 +02:00
GoXC revive eDFT code 2020-03-14 23:00:44 +01:00
LICENSE Create LICENSE 2020-06-04 18:35:51 +02:00
PyDuck inital commit for quack 2019-02-07 22:49:12 +01:00
PyOptions.json eta parameter 2019-09-22 21:15:53 +02:00
PyOptions.template.json eta parameter 2019-09-22 21:15:53 +02:00
README.md Update README.md 2019-03-19 11:39:55 +01:00
scan_w.sh scaling of N-centered 2020-09-29 09:43:01 +02:00

README.md

QuAcK

QuAcK is a small quantum chemistry package which does some weird stuff. In particular, quack can performed i) various types of GW calculations (G0W0, evGW, qsGW, etc). ii) ensemble DFT calculations (under progress) QuAcK also include a very slow integral package called IntPak which does compute many types of different integrals.