1
0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-12-22 20:34:05 +01:00
Commit Graph

125 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
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
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
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