|
|
358002d70f
|
Working
|
2023-07-16 11:42:42 +02:00 |
|
|
|
a9ee23aba4
|
C version OK
|
2023-07-16 09:54:58 +02:00 |
|
|
|
a264f8bb6f
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2023-05-31 11:02:17 +02:00 |
|
|
|
1c8b82cdff
|
Fix normalization factor in trexio
|
2023-05-31 11:01:37 +02:00 |
|
|
|
531cabe735
|
Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
Conflicts:
devel/dmc_dress/dressing_vector.irp.f
devel/trexio/uninstall
|
2023-05-24 15:24:48 +02:00 |
|
|
|
8efcf7a649
|
Rewrote qmc_e_curve
|
2023-05-24 15:23:39 +02:00 |
|
|
|
8859303008
|
Fixed qmcchem plugin
|
2023-05-19 13:35:42 +02:00 |
|
|
|
ad2b6b97c6
|
Removed TREXIO plugin: introduced in QP.
|
2023-05-16 15:43:23 +02:00 |
|
|
|
6f04cc0eb0
|
Allow no basis set
|
2023-05-10 14:44:30 +02:00 |
|
|
|
192f4c6913
|
Fixed one-two electron
|
2023-05-04 17:49:41 +02:00 |
|
|
|
e71d81aaef
|
Fixed dimensions in cholesky
|
2023-05-04 16:37:00 +02:00 |
|
|
|
5fd6574601
|
Cholesky MOs in TREXIO
|
2023-05-04 15:54:46 +02:00 |
|
|
|
77600429a3
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2023-05-04 14:32:04 +02:00 |
|
|
|
400ec36d26
|
Added cholesky vectors in export
|
2023-05-04 14:31:49 +02:00 |
|
Anthony Scemama
|
fcbb5122f2
|
Merge branch 'master' into 'master'
# Conflicts:
# devel/dmc_dress/EZFIO.cfg
# devel/dmc_dress/dressing_vector.irp.f
# devel/qmcchem/save_for_qmcchem.irp.f
|
2023-05-03 11:13:42 +00:00 |
|
|
|
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 |
|
|
|
edc592e012
|
Work on tc
|
2022-12-07 10:18:33 +01:00 |
|
|
|
54aaaad227
|
Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
|
2022-12-07 10:17:19 +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 |
|
AbdAmmar
|
29803d77ae
|
save_for_qmcchem ok
|
2022-10-04 14:25:43 +02:00 |
|
AbdAmmar
|
7cf48160e6
|
dressing multi states
|
2022-09-07 14:55:34 +02:00 |
|
Abdallah Ammar
|
5905fc563c
|
dmc SVD param
|
2022-08-01 12:06:37 +02:00 |
|
|
|
61da8b1880
|
Fixed uninstall
|
2022-07-01 11:22:46 +02:00 |
|
|
|
beb5150885
|
Update trexio_f.f90
|
2022-06-28 10:07:04 +02:00 |
|
Anthony Scemama
|
7dd95fdc43
|
Add LICENSE
|
2022-06-23 12:42:44 +00:00 |
|
|
|
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 |
|
|
|
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 |
|
