PTEROSOR/QuAcK
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QuAcK is a small quantum chemistry package written in Fortran. It is mostly used for easy prototyping.
273 Commits 5 Branches 1 Tag 21 MiB
Fortran 93.4%
Python 2.6%
Shell 1.5%
Cuda 1.4%
C 1%
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Anthony Scemama 15f65c7010
Merge pull request #2 from pfloos/add-license-1 
Create LICENSE
2020-06-04 18:36:17 +02:00
basis basis 2020-01-17 13:57:03 +01:00
bin bin dir 2019-07-15 13:52:45 +02:00
examples new basis 2020-06-04 13:08:31 +02:00
include GIC functional 2020-04-06 19:40:42 +02:00
input new basis 2020-06-04 13:08:31 +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 scripts 2020-03-22 20:34:12 +01:00
src new basis 2020-06-04 13:08:31 +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

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.