|
|
0a254628e5
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
c429ed483a
|
Discussion list QP
continuous-integration/drone/push Build is failing
|
2022-07-04 15:20:15 +02:00 |
|
|
|
bd719b72af
|
Update README.md
continuous-integration/drone/push Build is failing
New logo and European funding in readme
|
2022-06-16 17:15:28 +02:00 |
|
|
|
790b2d5f3f
|
Drone CI
continuous-integration/drone/push Build is failing
|
2022-04-19 10:13:38 +02:00 |
|
|
|
057fe8185b
|
Drone CI
continuous-integration/drone/push Build encountered an error
|
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
continuous-integration/drone/push Build was killed
|
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
continuous-integration/drone/push Build was killed
|
2022-04-12 17:29:29 +02:00 |
|
|
|
57bf2e2739
|
Drone
continuous-integration/drone/push Build was killed
|
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
continuous-integration/drone Build was killed
continuous-integration/drone/push Build was killed
|
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 |
|
|
|
511a80e062
|
add excitation energies in eV
|
2022-03-28 20:08:35 +02:00 |
|
|
|
1dac2bd9b2
|
Merge pull request #192 from Ydrnan/qp2_dev
csf fix segfault
|
2022-03-28 16:43:32 +02:00 |
|
|
|
1a890a78df
|
dsqrt
|
2022-03-25 09:32:56 +01:00 |
|
|
|
e63fa3fdd5
|
Fixed tooth_width=0.0
|
2022-03-25 09:30:43 +01:00 |
|
|
|
bda8951042
|
remove print
|
2022-03-24 16:18:51 +01:00 |
|
|
|
8a759e6a94
|
csf remove do while loops
|
2022-03-24 16:14:31 +01:00 |
|
|
|
22b28fc774
|
csf fix segfault
|
2022-03-22 10:49:39 +01:00 |
|
|
|
b70ae8dc58
|
Merge pull request #191 from Ydrnan/qp2_dev
output print dipole for n_states >= 1 + read_wf true
|
2022-03-16 13:42:42 +01:00 |
|
|
|
7da10a66cf
|
output print dipole for n_states >= 1 + read_wf true
|
2022-03-16 11:42:26 +01:00 |
|
|
|
44d953b47c
|
Merge pull request #190 from Ydrnan/qp2_dev
dipole moments x,y,z
|
2022-03-16 10:26:33 +01:00 |
|
|
|
cf96b74b52
|
Remove debug
|
2022-03-16 10:26:18 +01:00 |
|
|
|
6b0162e229
|
dipole moments x,y,z
|
2022-03-15 16:25:21 +01:00 |
|
|
|
199a48c98d
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-03-10 11:41:32 +01:00 |
|
|
|
27dc0c06ae
|
Optimize PT2
|
2022-03-10 00:55:23 +01:00 |
|
|
|
416ff24ff4
|
Fixed previous commit
|
2022-03-09 10:40:30 +01:00 |
|
|
|
25c50aab59
|
Improving PT2
|
2022-03-09 10:23:27 +01:00 |
|
|
|
0c8f5e5f0b
|
Accelerating PT2 again
|
2022-03-08 23:43:29 +01:00 |
|
|
|
6b118362df
|
Accelerating PT2 again
|
2022-03-08 23:30:13 +01:00 |
|
|
|
cef2ab8a91
|
Accelerated PT2
|
2022-03-08 11:24:17 +01:00 |
|
