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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

180 Commits

Author SHA1 Message Date
04f6220317 Update trexio module 2022-04-11 23:05:24 +02:00
d8a7caf967 Fixed #1 2022-04-11 23:03:50 +02:00
cf7e20ff0b Initial tests 2022-03-11 15:49:43 +01:00
c77ac2598f Dressing with HTC 2022-02-04 12:07:03 +01:00
44ef244fc0 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama 2022-01-10 13:19:25 +01:00
a11bbf629d Fix pseudos 2022-01-10 13:19:22 +01:00
ae30d07000 Fix bug with trexio hdf5 2022-01-10 10:42:35 +01:00
5761cc4e30 Fixed pseudos in trexio 2022-01-03 10:26:55 +01:00
d9237ab271 Fix ECP part 2022-01-03 02:10:16 +01:00
e789983821 Import trexio 2022-01-03 01:20:16 +01:00
f87df2b4e9 Import trexio 2021-12-30 14:42:50 +01:00
a3d0f2f921 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama 2021-12-17 19:28:48 +01:00
ee3c6e080c Modernization 2021-12-17 19:28:01 +01:00
e485e512f7 Update trexio plugin 2021-12-10 18:42:49 +01:00
dbc66c0c55 Storing ERI 2021-12-08 11:09:54 +01:00
427f0569a6 Update for TREXIOv2 2021-12-07 19:30:23 +01:00
8eef226634 Det-CSF conversion 2021-12-03 14:48:52 +01:00
Abdallah Ammar
7b442c5341 svdwf with tc 2021-11-02 16:18:07 +01:00
8094f81c72 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama 2021-10-12 16:00:32 +02:00
be17a1cc0d Fix trexio 2021-10-12 16:00:27 +02:00
7caaa775f3 Minor changes 2021-09-07 18:46:34 +02:00
568252c506 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama 2021-08-24 15:14:46 +02:00
b7fcc7f9c3 Fixed normalization in trexio 2021-08-24 15:14:29 +02:00
Abdallah Ammar
43393ddc97 dress SVD 2021-07-31 14:26:26 +02:00
Abdallah Ammar
7a031b3356 post QMC py 2021-07-31 14:07:03 +02:00
Abdallah Ammar
46aadac71c Merge branch 'master' into 'master'
# Conflicts:
#   devel/svdwf/Evar_TruncSVD.irp.f
2021-07-31 09:07:58 +00:00
e153c88f62 Add dress.py 2021-07-31 03:19:16 +02:00
ef9028dcd7 diag saves wf 2021-07-31 03:18:28 +02:00
6d5ec01e01 dmc_dress OK 2021-07-31 02:54:38 +02:00
47b41fd82d Dressing OK 2021-07-31 01:17:07 +02:00
e9bd3ee096 Fixed dressing 2021-07-30 00:57:03 +02:00
2eee95ba68 Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama 2021-07-28 17:24:40 +02:00
2c8b4e230b Add dmc_dress 2021-07-28 17:24:03 +02:00
Abdallah Ammar
2fd2fcac5d svd save 2021-07-28 17:19:18 +02:00
Emmanuel Giner
bc2ecb8b2d minor modifs in casscf 2021-07-22 23:31:08 +02:00
Emmanuel Giner
14f4a79a4b added new stopping criterion in CASSCF 2021-07-21 11:30:05 +02:00
8875d58f03 Added symmetry plugin 2021-07-12 14:14:26 +02:00
Emmanuel Giner
041a8fce54 moved from touch to soft_touch state_following_casscf in casscf.irp.f 2021-07-04 17:11:43 +02:00
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
Abdallah AMMAR
cb34b1abd6 evaluate the matrix < U_k V_k| H | U_l V_l> after SVD C = U sigma V 2021-04-14 00:45:47 +02:00
Abdallah Ammar
7e1d1bcc9f Merge branch 'master' of gitlab.com:AbdAmmar/qp_plugins_scemama
Conflicts:
	devel/svdwf/Evar_TruncSVD.irp.f
	devel/svdwf/NEED
2021-04-08 17:16:12 +02:00
Abdallah AMMAR
bf4bebacb5 Merge /home/ammar/qp2/plugins/qp_plugins_scemama 2021-04-08 16:49:30 +02:00
Abdallah Ammar
b012a115c7 saved 3 fichiers 2021-04-08 16:42:42 +02:00
Abdallah AMMAR
4724e9f6f0 random svd 2021-04-08 16:31:31 +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
8b93b4b1f8 map_unique 2020-03-10 09:46:49 +01:00
4a9ced7303 Added bounds check 2020-03-10 09:44:59 +01:00
4ddec11676 Fixing import_integrals_mo 2020-03-04 16:17:22 +01:00
4cea5b32c9 Renaming 2020-03-04 14:45:07 +01:00
2f82733825 Documentation and import MO integrals 2020-03-04 14:43:22 +01:00
80a3ecdda0 Added class.irp.f 2019-10-01 13:02:52 +02:00
409ad536e0 Optimized curly_W and Fock 2019-09-23 20:03:13 +02:00