eginer
|
cf0c8e75ae
|
added point charges test
|
2023-02-07 13:13:14 +01:00 |
|
eginer
|
766fabf1d2
|
point charges work
|
2023-02-07 12:50:33 +01:00 |
|
|
|
ddf2035d2b
|
OCaml code modernization
|
2023-02-06 16:32:23 +01:00 |
|
|
|
0cf6d5c969
|
gitignore + removed old cray config file
|
2023-02-06 16:20:22 +01:00 |
|
|
|
5f817af805
|
Fix compilation with OCaml 4220e2cb9b
|
2023-02-06 13:55:46 +01:00 |
|
|
|
a1518175cb
|
Added copper to cc-pcvdz
|
2023-02-06 13:49:10 +01:00 |
|
|
|
bdbcdf13f6
|
Updated config files
|
2023-02-06 13:47:37 +01:00 |
|
|
|
d73347b7b4
|
Help message in qp_set_frozen_core
|
2023-02-06 13:45:27 +01:00 |
|
|
|
78b0e5d68c
|
RELEASE_NOTES.org
|
2023-02-06 13:44:33 +01:00 |
|
|
|
4220e2cb9b
|
Update for ARM: Use OPAMPACK
|
2023-02-06 13:43:09 +01:00 |
|
|
|
ed5419390c
|
Update for bats 1.7
|
2023-02-06 13:42:20 +01:00 |
|
|
|
28549bf042
|
Clean MOs for TCSCF in qp_reset
|
2023-02-06 13:39:16 +01:00 |
|
|
|
10bbe1f06e
|
Release notes
|
2023-02-06 13:38:50 +01:00 |
|
|
|
2b82ad0d4f
|
Fixing directories without NEED
|
2023-02-06 11:46:04 +01:00 |
|
|
|
da344f6bcd
|
Fix documentation
|
2023-01-26 12:46:01 +01:00 |
|
|
|
d387ee549a
|
Fix compilation with gfortran
|
2022-11-01 10:21:36 +01:00 |
|
|
|
71693637b6
|
Fix normalization in qp_edit
|
2022-09-15 18:12:27 +02:00 |
|
|
|
c8109a1f51
|
Fixing tests
|
2022-08-29 15:45:09 +02:00 |
|
|
|
058cf26ae4
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
0a254628e5
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
c429ed483a
|
Discussion list QP
|
2022-07-04 15:20:15 +02:00 |
|
|
|
bd719b72af
|
Update README.md
New logo and European funding in readme
|
2022-06-16 17:15:28 +02:00 |
|
|
|
790b2d5f3f
|
Drone CI
|
2022-04-19 10:13:38 +02:00 |
|
|
|
057fe8185b
|
Drone CI
|
2022-04-19 10:09:22 +02:00 |
|
|
|
aed545f02c
|
Merge branch 'master' of github.com:QuantumPackage/qp2
|
2022-04-19 10:05:53 +02:00 |
|
|
|
1c4e1e1eeb
|
Drone CI
|
2022-04-19 10:04:39 +02:00 |
|
|
|
75dca5f9b5
|
Update droneCI
|
2022-04-14 01:15:21 +02:00 |
|
|
|
971436e656
|
Merge branch 'master' of github.com:QuantumPackage/qp2
|
2022-04-14 00:00:13 +02:00 |
|
|
|
d692391b6b
|
Drone CI file
|
2022-04-13 23:58:55 +02:00 |
|
|
|
ac0e6bc3ca
|
Merge pull request #199 from QuantumPackage/dev
Dev
|
2022-04-13 19:54:30 +02:00 |
|
|
|
a1ed2282fa
|
Adjust tests
|
2022-04-13 19:54:14 +02:00 |
|
|
|
662757e79f
|
Merge branch 'master' into dev
|
2022-04-13 19:23:15 +02:00 |
|
|
|
8d304f19e3
|
Merge pull request #198 from kossoski/dev
Dev
|
2022-04-13 18:47:05 +02:00 |
|
|
|
3762409767
|
Fixed ref values for tests
|
2022-04-13 17:58:24 +02:00 |
|
|
|
8cbabc6494
|
Fixed ref values for tests
|
2022-04-13 13:40:04 +02:00 |
|
kossoski
|
62c28db6da
|
correction
|
2022-04-13 13:32:14 +02:00 |
|
kossoski
|
69138a2d25
|
Hierarchy CI
|
2022-04-13 13:25:39 +02:00 |
|
|
|
e813fd04f9
|
Drone
|
2022-04-12 17:29:29 +02:00 |
|
|
|
57bf2e2739
|
Drone
|
2022-04-12 17:25:48 +02:00 |
|
|
|
c3d95a8562
|
Drone
|
2022-04-12 16:00:33 +02:00 |
|
|
|
554af892ff
|
Update drone
|
2022-04-12 15:55:51 +02:00 |
|
|
|
82409d3e73
|
Added drone CI config
|
2022-04-12 15:49:20 +02:00 |
|
|
|
19185c06f4
|
Add cipsi_save.sh
|
2022-04-11 23:55:17 +02:00 |
|
|
|
76b5fed5c1
|
Merge pull request #197 from Ydrnan/qp2_dev
fix error pt2
|
2022-04-11 14:21:52 +02:00 |
|
|
|
52c460367d
|
fix error pt2
|
2022-04-11 13:55:00 +02:00 |
|
|
|
c102795499
|
Merge pull request #196 from Ydrnan/qp2_dev
fix error pt2 from det already in the wf
|
2022-04-11 10:03:19 +02:00 |
|
|
|
e6d0835657
|
fix error pt2 from det already in the wf
|
2022-04-08 17:21:03 +02:00 |
|
|
|
bd74e84bb1
|
Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
|
2022-04-05 16:28:34 +02:00 |
|
|
|
e3e4036921
|
Fix psi_det_size
|
2022-04-05 16:15:51 +02:00 |
|
|
|
5d7da0567a
|
Merge pull request #194 from Ydrnan/qp2_dev
cis: add excitation energies in eV
|
2022-03-28 23:27:51 +02:00 |
|
