|
|
400ec36d26
|
Added cholesky vectors in export
|
2023-05-04 14:31:49 +02:00 |
|
|
|
cfbae398c7
|
TREXIO
|
2023-04-24 01:42:04 +02:00 |
|
|
|
ddc3f28a67
|
Fixed set_ao_basis_ao_prim_num_max
|
2023-04-03 15:53:19 +02:00 |
|
|
|
533026d3cb
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2023-03-09 10:52:12 +01:00 |
|
|
|
b72ea96670
|
Added export_trexio routine
|
2023-03-09 10:50:44 +01:00 |
|
|
|
c52dcd8846
|
Removed debug in trexio
|
2022-12-31 12:48:26 +01:00 |
|
|
|
2d20035e02
|
Update read integrals
|
2022-12-07 09:53:26 +01:00 |
|
|
|
d8b80f4b55
|
Fix trexio->QP converter
|
2022-12-05 17:47:27 +01:00 |
|
|
|
ec1a0e8af4
|
Removed LIB
|
2022-11-30 17:38:02 +01:00 |
|
|
|
c379376737
|
Commented MO energies
|
2022-11-30 17:36:02 +01:00 |
|
|
|
aa745a2b57
|
Removed trexio_f.f90
|
2022-11-30 17:34:32 +01:00 |
|
|
|
61da8b1880
|
Fixed uninstall
|
2022-07-01 11:22:46 +02:00 |
|
|
|
beb5150885
|
Update trexio_f.f90
|
2022-06-28 10:07:04 +02:00 |
|
|
|
cf60101851
|
Update trexio files
|
2022-06-17 19:04:09 +02:00 |
|
|
|
e1da425522
|
Added install/uninstall scripts
|
2022-06-17 16:17:47 +02:00 |
|
|
|
9e9caf4037
|
Fix TREXIO
|
2022-05-25 15:24:19 +02:00 |
|
|
|
50d842bfa7
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2022-05-25 14:59:33 +02:00 |
|
|
|
bb3b69e62b
|
Minor changes
|
2022-05-25 14:58:35 +02:00 |
|
|
|
63f93db584
|
Improve trexio module
|
2022-05-05 13:26:51 +02:00 |
|
|
|
9745795b3d
|
Import WF from TREXIO
|
2022-04-27 16:06:56 +02:00 |
|
|
|
fcce80d899
|
Export determinants in TREXIO
|
2022-04-27 15:16:08 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
be17a1cc0d
|
Fix trexio
|
2021-10-12 16:00:27 +02:00 |
|
|
|
b7fcc7f9c3
|
Fixed normalization in trexio
|
2021-08-24 15:14:29 +02:00 |
|
|
|
08e59877d0
|
Forgot file
|
2021-06-27 15:53:27 +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 |
|
|
|
f816f9b668
|
Fix HDF5 in configure
|
2021-06-03 01:18:05 +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 |
|
|
|
e6b198990a
|
Coord
|
2021-05-05 18:17:56 +02:00 |
|
|
|
5fcb287955
|
Start writing trexio file
|
2021-05-05 17:15:14 +02:00 |
|
