eginer
|
d9b2298d9a
|
improved casscf and added README.rst
|
2023-10-06 15:36:38 +02:00 |
|
eginer
|
2b62bfc999
|
working on casscf_cipsi
|
2023-10-06 11:28:20 +02:00 |
|
|
|
0242e9c376
|
Changed formats E to ES
continuous-integration/drone/push Build is failing
|
2023-07-04 22:17:31 +02:00 |
|
|
|
caa11f20ea
|
Fixed singles when no beta exc
continuous-integration/drone/push Build is failing
|
2023-06-10 11:56:07 +02:00 |
|
|
|
f2ca86ef60
|
Improved cholesky
|
2023-05-26 11:48:08 +02:00 |
|
|
|
5e26befc1e
|
Merge branch 'master' into dev-stable
|
2023-05-04 11:56:22 +02:00 |
|
|
|
e8782546c1
|
Better fix for pt2_max
|
2023-05-04 11:54:35 +02:00 |
|
|
|
ba2e783e8c
|
Fix pt2_max extra iterations
|
2023-05-04 11:41:58 +02:00 |
|
|
|
bfdfb546bd
|
Fix pt2_max extra iterations
|
2023-05-04 11:41:17 +02:00 |
|
|
|
5fb6ed0180
|
Added JSON in FCI
|
2023-04-24 00:50:07 +02:00 |
|
|
|
5b6ecfa564
|
Improve thread-safety
continuous-integration/drone/push Build was killed
|
2023-04-17 17:03:16 +02:00 |
|
eginer
|
4e35f9dbf6
|
does not work
|
2023-03-15 11:55:03 +01:00 |
|
|
|
86974ea2d4
|
molecular properties in cipsi
|
2023-03-11 22:36:20 +01:00 |
|
|
|
edb1b43563
|
Updated PT2
|
2023-02-16 14:15:15 +01:00 |
|
|
|
f2724461cd
|
Update print in PT2
|
2023-02-08 14:44:49 +01:00 |
|
kossoski
|
62c28db6da
|
correction
|
2022-04-13 13:32:14 +02:00 |
|
kossoski
|
69138a2d25
|
Hierarchy CI
|
2022-04-13 13:25:39 +02:00 |
|
|
|
52c460367d
|
fix error pt2
|
2022-04-11 13:55:00 +02:00 |
|
|
|
e6d0835657
|
fix error pt2 from det already in the wf
|
2022-04-08 17:21:03 +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 |
|
|
|
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 |
|
|
|
bc71a23ffb
|
Bug in molden + bug in print
|
2022-01-04 12:53:34 +01:00 |
|
|
|
c6261aa99f
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
Conflicts:
external/qp2-dependencies
|
2021-12-20 19:12:14 +01:00 |
|
Emmanuel Giner
|
043543bc15
|
merged the threshold_sav
|
2021-12-17 18:32:35 +01:00 |
|
|
|
f2e3a12c05
|
Updated constant PT2 selection
|
2021-12-10 14:35:28 +01:00 |
|
|
|
41f9c8ea6b
|
Fixed OpenMP bug in selection (slave_large)
|
2021-12-08 01:47:18 +01:00 |
|
|
|
dc43924aa6
|
Cleaning
|
2021-12-07 22:53:28 +01:00 |
|
|
|
4318b0a04b
|
OpenMP nested merged
|
2021-11-29 10:39:34 +01:00 |
|
Emmanuel Giner
|
8a7d6444ab
|
removed some stuffs to clean the CIPSI module
|
2021-10-18 08:56:25 +02:00 |
|
|
|
d90eb54b24
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-07-28 17:51:40 +02:00 |
|
|
|
f7181971aa
|
Fixed wrong plugin location
|
2021-07-28 17:51:28 +02:00 |
|
|
|
b3c2f3c204
|
Basis in qp_convert_output_to_ezfio
|
2021-06-25 00:11:57 +02:00 |
|
|
|
5577334c17
|
Fix C99
|
2021-06-16 12:21:27 +02:00 |
|
|
|
0ad8058aea
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2021-06-01 10:27:38 +02:00 |
|
|
|
32e2afca90
|
Using Intel IPP for sorting
|
2021-05-31 01:49:34 +02:00 |
|
|
|
4fd0626557
|
Merge branch 'master' into dev
|
2021-05-30 22:34:36 +02:00 |
|
|
|
e7dd374ab9
|
Removed omp_set_nested
|
2021-05-24 21:55:14 +02:00 |
|
|
|
b77b4e9610
|
Merge branch 'master' into dev
|
2021-05-17 15:08:58 +02:00 |
|
|
|
f543d386a9
|
Fix minor bug in multi-state PT2
|
2021-05-17 15:08:44 +02:00 |
|
|
|
cfd41fc13d
|
Modify exc degree in cipsi
|
2021-04-29 14:43:02 +02:00 |
|
|
|
8da63eeb7d
|
Removed dependency to cblas
|
2021-04-28 00:25:50 +02:00 |
|
|
|
dd8ff9854a
|
Removed debug print
|
2021-04-27 00:37:09 +02:00 |
|
|
|
e0ce8d026b
|
Fixed distributed PT2
|
2021-04-27 00:35:18 +02:00 |
|
|
|
0459eb475a
|
scanf
|
2021-04-26 22:24:07 +02:00 |
|
