|
|
e15dceaa10
|
new format for pt2
|
2022-05-11 12:59:58 +02:00 |
|
|
|
57527c94a2
|
update binom_func to avoid .999...
|
2022-05-05 17:26:41 +02:00 |
|
|
|
c7f120f35e
|
Merge pull request #201 from Ydrnan/qp2_dev
update i_H_j
|
2022-05-05 16:36:16 +02:00 |
|
|
|
abac06299c
|
update i_H_j
|
2022-05-05 16:22:44 +02:00 |
|
|
|
be6c230f52
|
Accelerated PT2 by removing sort
|
2022-05-01 21:42:20 +02:00 |
|
|
|
f168b885db
|
Removed IPP dependency with intel using C quicksort
|
2022-05-01 14:43:21 +02:00 |
|
|
|
7cd6b13805
|
C quicksort
|
2022-05-01 14:27:16 +02:00 |
|
|
|
57b47807fa
|
Added CIS_read
|
2022-04-21 14:27:36 +02:00 |
|
|
|
1453c461d7
|
Merge branch 'master' into dev
|
2022-04-19 10:13:47 +02:00 |
|
|
|
790b2d5f3f
|
Drone CI
|
2022-04-19 10:13:38 +02:00 |
|
|
|
2c7ece82fe
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-04-19 10:09:42 +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 |
|
|
|
c99bc33a4f
|
Merge branch 'master' into dev
|
2022-04-14 01:15:32 +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 |
|
|
|
d8cc3b6840
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-04-12 14:14:43 +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 |
|
|
|
1274efa367
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2022-03-25 15:29:32 +01:00 |
|
|
|
10446b66bd
|
Minor change
|
2022-03-25 15:29:28 +01:00 |
|
|
|
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 |
|
