|
|
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 |
|
|
|
114d4a695c
|
Fixed bug
|
2021-12-03 17:39:10 +01:00 |
|
|
|
f918fcf13e
|
Fixed bug in det-csf provider
|
2021-12-03 15:30:07 +01:00 |
|
|
|
4d380c9948
|
File name
|
2021-12-03 15:20:59 +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
|
3d4d3824f9
|
Merge branch 'master' of gitlab.com:AbdAmmar/qp_plugins_scemama
|
2021-07-31 11:16:58 +02:00 |
|
Abdallah Ammar
|
232b8bdb70
|
Merge branch 'master' into 'master'
Dressing works
See merge request AbdAmmar/qp_plugins_scemama!1
|
2021-07-31 09:10:27 +00:00 |
|
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 |
|
Abdallah Ammar
|
4385cb2991
|
Merge gitlab.com:scemama/qp_plugins_scemama
Conflicts:
devel/svdwf/Evar_TruncSVD.irp.f
|
2021-07-28 17:28:31 +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 |
|
