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mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-12-23 04:43:38 +01:00
Commit Graph

87 Commits

Author SHA1 Message Date
Emmanuel Giner
501cc317d6 added the possibility to have a gradient based convergence in casscf 2021-07-02 18:04:05 +02:00
Emmanuel Giner
08b3f247f0 added the possibility to diagonalize the SXmatrix with Davidson 2021-07-02 17:46:24 +02:00
Emmanuel Giner
98c3948d6a changed hessian in order to better select the blocks 2021-07-02 16:02:33 +02:00
Emmanuel Giner
1edbd0b890 added the diagonal hessian 2021-07-01 18:16:23 +02:00
Emmanuel Giner
d5192bcbc9 Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama 2021-07-01 11:41:31 +02:00
Emmanuel Giner
90e9d4bf7e casscf works with full integral transformation 2021-06-30 18:31:03 +02:00
b430721eb4 Estimate cost 2021-06-27 23:45:30 +02:00
0ac591c407 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama 2021-06-27 15:53:37 +02:00
08e59877d0 Forgot file 2021-06-27 15:53:27 +02:00
7b0815354d Fixed qmc_e_curve 2021-06-27 15:22:17 +02:00
cf3b4fe449 Curved for Cyrus 2021-06-25 00:03:06 +02:00
08a66a51b5 Added abproducts 2021-06-08 15:40:54 +02:00
0589635dc2 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama 2021-06-08 15:39:04 +02:00
53f956e204 Complete FCI 2021-06-07 15:15:01 +02:00
f816f9b668 Fix HDF5 in configure 2021-06-03 01:18:05 +02:00
6333429d20 Reduced memory 2021-05-21 00:55:28 +02:00
693b81265e Hdiag 2021-05-21 00:19:52 +02:00
4372cc8403 Added 1st version of SVD optimization 2021-05-20 18:33:23 +02:00
0ea3df3502 Improving trexio export 2021-05-06 19:58:30 +02:00
1df54bc2fe Added electron group 2021-05-06 10:40:36 +02:00
e326b4bb5e Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama 2021-05-05 18:18:30 +02:00
e6b198990a Coord 2021-05-05 18:17:56 +02:00
5fcb287955 Start writing trexio file 2021-05-05 17:15:14 +02:00
318cd87976 Tab 2021-05-03 15:21:05 +02:00
ec6c19596c Bug fix in import_integrals_mo 2021-03-17 14:54:31 +01:00
564ac4b089 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama 2021-03-17 14:01:00 +01:00
0444334684 Bug fix 2021-03-17 14:00:56 +01:00
c3890acae7 Fixed Hmo.qp 2021-03-12 13:15:32 +01:00
2399a3ecaa Added Hmo.qp 2021-03-12 13:13:49 +01:00
0f890c872d add hmo.qp to import_integrals 2021-03-08 12:54:34 +01:00
8371b5318f Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama 2021-02-22 16:25:16 +01:00
7039831efc Added Abdallah's file 2021-02-22 16:25:05 +01:00
e3bc5b8c40 openmp in mpn 2021-01-04 22:37:55 +01:00
9b114f17e5 Frozen core in mpn 2021-01-04 22:14:55 +01:00
b177795477 MPN OK 2020-12-24 00:25:57 +01:00
aa7ac08615 Add nuclear repulsion 2020-12-23 02:38:34 +01:00
ac95c76665 Add MPN 2020-12-23 02:21:15 +01:00
eed703afa9 Added entropy 2020-12-23 00:29:55 +01:00
c34324368e Added general MRCI 2020-12-15 19:02:38 +01:00
cf7601575a Added CASSCF 2020-10-26 13:45:08 +01:00
9ee6182443 OpenMP in random svd 2020-09-30 21:20:45 +02:00
16d5b14f36 Added svdwf module 2020-09-30 20:44:53 +02:00
e0e053b72f ne - en 2020-03-24 09:33:51 +01:00
01c8a13f1a Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama 2020-03-24 09:33:00 +01:00
68af2e6886 en - ne 2020-03-24 09:32:46 +01:00
8091a86042 Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama 2020-03-24 09:11:59 +01:00
70336a8e2d Unique integrals 2020-03-24 09:11:56 +01:00
39d5c4276e Renaming 2020-03-24 09:10:27 +01:00
5e6654cb9a Export 2020-03-23 17:38:41 +01:00
aacc3057c8 Added export_integrals 2020-03-23 17:34:43 +01:00