|
|
0858cb290f
|
Half of J1
|
2023-07-20 17:54:10 +02:00 |
|
|
|
898d9e04d2
|
More on GPU
|
2023-07-20 16:30:45 +02:00 |
|
|
|
493f2cf7d8
|
More on GPU
|
2023-07-17 15:52:10 +02:00 |
|
|
|
79060ff6e1
|
Added loop
|
2023-07-17 14:21:22 +02:00 |
|
|
|
eaa7160884
|
Added g_occ
|
2023-07-17 14:00:54 +02:00 |
|
|
|
a07c149795
|
g_vir on GPU
|
2023-07-17 02:55:14 +02:00 |
|
|
|
0ff20e5992
|
More in C
|
2023-07-17 00:29:39 +02:00 |
|
|
|
c45db49df5
|
Preparing files
|
2023-07-16 21:18:57 +02:00 |
|
|
|
2df6c19772
|
Prepared for more DGEMM
|
2023-07-16 21:07:02 +02:00 |
|
|
|
389b217f8a
|
Simplified A1
|
2023-07-16 20:27:59 +02:00 |
|
|
|
c57f940eb3
|
Multi-GPU
|
2023-07-16 18:08:36 +02:00 |
|
|
|
ed440c16a2
|
Working
|
2023-07-16 17:27:14 +02:00 |
|
|
|
5cec1b8a0c
|
Added gpu_dgemm
|
2023-07-16 15:39:37 +02:00 |
|
|
|
0c6e6a1ca0
|
GPU acceleration
|
2023-07-16 13:52:11 +02:00 |
|
|
|
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 |
|
|
|
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 |
|
