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

172 Commits

Author SHA1 Message Date
7847ccc674 GPU acceleration 2023-07-16 13:48:58 +02:00
5c1d3987a3 GPU acceleration 2023-07-16 13:47:44 +02:00
8abf589c90 Working 2023-07-16 13:16:11 +02:00
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
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
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