qp_plugins_scemama

scemama/qp_plugins_scemama

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mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-12-22 04:13:40 +01:00

371fb7bcfa Adapted trexio file master Anthony Scemama 2024-03-05 15:36:55 +0100
ec08ab13be Fixed memory leak in CCSD GPU Anthony Scemama 2024-01-30 09:17:51 +0100
4d2adddbd9 Fix CCSD GPU Anthony Scemama 2023-12-06 21:43:47 +0100
b557b57a3b Added gpu_malloc in gpu_dgemm Anthony Scemama 2023-12-06 21:40:20 +0100
29903111f4 Allocate managed memory only if full Anthony Scemama 2023-12-06 10:42:52 +0100
a08342f60c memory leak Anthony Scemama 2023-12-05 18:28:26 +0100
0c5b6834b1 Managed memory Anthony Scemama 2023-12-05 17:45:25 +0100
36fda1d1bb Fix density matrices in SR correction Anthony Scemama 2023-11-10 14:23:26 +0100
adec973978 Multi-state corrections Anthony Scemama 2023-11-02 12:29:53 +0100
c4794b62ba Introduced small mu correction Anthony Scemama 2023-10-19 23:21:48 +0200
f0a02e3cf2 Forgot file Anthony Scemama 2023-10-17 00:31:41 +0200
7b7db6786f SR correction OK Anthony Scemama 2023-10-17 00:29:34 +0200
44e3033457 Computing alpha_0 correction Anthony Scemama 2023-10-16 16:44:45 +0200
282ebf07b1 Deprecated CASCF and CC plugins Anthony Scemama 2023-10-03 18:23:26 +0200
0e768f7d4d Fix error in SP Anthony Scemama 2023-08-21 13:23:18 +0200
095053333a Added SP files Anthony Scemama 2023-08-21 13:17:39 +0200
0d53d4fcaa Fix malloc on GPU Anthony Scemama 2023-08-21 12:34:55 +0200
3a43d6aea6 Cleaning C Anthony Scemama 2023-08-05 01:47:59 +0200
699c555633 Compute energy on GPU Anthony Scemama 2023-08-05 00:50:58 +0200
971a0ff160 Refactoring Anthony Scemama 2023-08-04 16:54:48 +0200
ec6e5fde68 Merge turpan:~/qp2/plugins/qp_plugins_scemama Anthony Scemama 2023-08-04 16:43:42 +0200
ac2614a0f3 r1 on GPU Anthony Scemama 2023-08-04 15:49:48 +0200
d61ecb35c4 r1 on GPU Anthony Scemama 2023-08-04 15:49:48 +0200
a7e0832dae Starting r1 on GPU Anthony Scemama 2023-08-04 14:07:49 +0200
8c6fb17a8d H_vo on GPU Anthony Scemama 2023-08-04 12:33:52 +0200
98948f1947 Added H_vv Anthony Scemama 2023-08-04 12:09:07 +0200
ecd9531ee6 H_oo on GPU Anthony Scemama 2023-08-03 19:46:41 +0200
2ea84d4ffc Separate upload of t1, t2 and tau Anthony Scemama 2023-08-03 17:29:57 +0200
d3c87d8181 r2 fully on GPU Anthony Scemama 2023-08-03 12:00:09 +0200
a541abd04a r2 on GPU Anthony Scemama 2023-08-03 03:21:32 +0200
30e2e086a0 more dgemm Anthony Scemama 2023-08-03 02:53:50 +0200
803a59b586 Removed J1 from args Anthony Scemama 2023-08-03 02:12:15 +0200
eec4af61e2 K1 on GPU Anthony Scemama 2023-08-03 01:21:16 +0200
2763954c19 Removed compute_J1 Anthony Scemama 2023-08-02 23:50:28 +0200
9d5df395aa More dgemm Anthony Scemama 2023-08-02 19:51:12 +0200
b376fe685c Introduced cuda streams Anthony Scemama 2023-08-02 18:31:44 +0200
5da8e2cba4 Upload integrals only once Anthony Scemama 2023-08-02 16:17:43 +0200
cf980f0fae Removing dgeam Anthony Scemama 2023-07-20 18:17:46 +0200
0858cb290f Half of J1 Anthony Scemama 2023-07-20 17:54:10 +0200
898d9e04d2 More on GPU Anthony Scemama 2023-07-20 14:53:40 +0200
493f2cf7d8 More on GPU Anthony Scemama 2023-07-17 14:51:50 +0200
79060ff6e1 Added loop Anthony Scemama 2023-07-17 14:21:22 +0200
eaa7160884 Added g_occ Anthony Scemama 2023-07-17 14:00:54 +0200
a07c149795 g_vir on GPU Anthony Scemama 2023-07-17 02:55:14 +0200
0ff20e5992 More in C Anthony Scemama 2023-07-17 00:29:39 +0200
c45db49df5 Preparing files Anthony Scemama 2023-07-16 21:18:57 +0200
2df6c19772 Prepared for more DGEMM Anthony Scemama 2023-07-16 20:34:35 +0200
389b217f8a Simplified A1 Anthony Scemama 2023-07-16 20:27:59 +0200
c57f940eb3 Multi-GPU Anthony Scemama 2023-07-16 18:05:37 +0200
ed440c16a2 Working Anthony Scemama 2023-07-16 17:27:14 +0200
5cec1b8a0c Added gpu_dgemm Anthony Scemama 2023-07-16 15:39:37 +0200
0c6e6a1ca0 GPU acceleration Anthony Scemama 2023-07-16 13:50:40 +0200
7847ccc674 GPU acceleration Anthony Scemama 2023-07-16 13:48:58 +0200
5c1d3987a3 GPU acceleration Anthony Scemama 2023-07-16 13:47:44 +0200
8abf589c90 Working Anthony Scemama 2023-07-16 13:16:11 +0200
358002d70f Working Anthony Scemama 2023-07-16 11:42:42 +0200
a9ee23aba4 C version OK Anthony Scemama 2023-07-16 09:54:58 +0200
a264f8bb6f Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama Anthony Scemama 2023-05-31 11:02:17 +0200
1c8b82cdff Fix normalization factor in trexio Anthony Scemama 2023-05-31 11:01:37 +0200
531cabe735 Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama Anthony Scemama 2023-05-24 15:24:48 +0200
8efcf7a649 Rewrote qmc_e_curve Anthony Scemama 2023-05-24 15:23:39 +0200
8859303008 Fixed qmcchem plugin Anthony Scemama 2023-05-19 13:35:42 +0200
ad2b6b97c6 Removed TREXIO plugin: introduced in QP. Anthony Scemama 2023-05-16 15:43:23 +0200
6f04cc0eb0 Allow no basis set Anthony Scemama 2023-05-10 14:44:30 +0200
192f4c6913 Fixed one-two electron Anthony Scemama 2023-05-04 17:49:41 +0200
e71d81aaef Fixed dimensions in cholesky Anthony Scemama 2023-05-04 16:37:00 +0200
5fd6574601 Cholesky MOs in TREXIO Anthony Scemama 2023-05-04 15:54:46 +0200
77600429a3 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama Anthony Scemama 2023-05-04 14:32:04 +0200
400ec36d26 Added cholesky vectors in export Anthony Scemama 2023-05-04 14:31:49 +0200
fcbb5122f2 Merge branch 'master' into 'master' Anthony Scemama 2023-05-03 11:13:42 +0000
cfbae398c7 TREXIO Anthony Scemama 2023-04-24 01:42:04 +0200
ddc3f28a67 Fixed set_ao_basis_ao_prim_num_max Anthony Scemama 2023-04-03 15:53:19 +0200
533026d3cb Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama Anthony Scemama 2023-03-09 10:52:12 +0100
b72ea96670 Added export_trexio routine Anthony Scemama 2023-03-09 10:50:44 +0100
c52dcd8846 Removed debug in trexio Anthony Scemama 2022-12-31 12:48:26 +0100
edc592e012 Work on tc Anthony Scemama 2022-12-07 10:18:33 +0100
54aaaad227 Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama Anthony Scemama 2022-12-07 10:17:19 +0100
2d20035e02 Update read integrals Anthony Scemama 2022-12-07 09:53:26 +0100
d8b80f4b55 Fix trexio->QP converter Anthony Scemama 2022-12-05 17:44:07 +0100
ec1a0e8af4 Removed LIB Anthony Scemama 2022-11-30 17:38:02 +0100
c379376737 Commented MO energies Anthony Scemama 2022-11-30 17:36:02 +0100
aa745a2b57 Removed trexio_f.f90 Anthony Scemama 2022-11-30 17:34:27 +0100
29803d77ae save_for_qmcchem ok AbdAmmar 2022-10-04 14:25:43 +0200
7cf48160e6 dressing multi states AbdAmmar 2022-09-07 14:55:34 +0200
5905fc563c dmc SVD param Abdallah Ammar 2022-08-01 12:06:37 +0200
61da8b1880 Fixed uninstall Anthony Scemama 2022-07-01 11:22:46 +0200
beb5150885 Update trexio_f.f90 Anthony Scemama 2022-06-27 19:14:31 +0200
7dd95fdc43 Add LICENSE Anthony Scemama 2022-06-23 12:42:44 +0000
cf60101851 Update trexio files Anthony Scemama 2022-06-17 19:04:09 +0200
e1da425522 Added install/uninstall scripts Anthony Scemama 2022-06-17 16:17:47 +0200
9e9caf4037 Fix TREXIO Anthony Scemama 2022-05-25 15:24:19 +0200
50d842bfa7 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama Anthony Scemama 2022-05-25 14:59:33 +0200
bb3b69e62b Minor changes Anthony Scemama 2022-05-25 14:58:35 +0200
63f93db584 Improve trexio module Anthony Scemama 2022-05-05 13:26:51 +0200
9745795b3d Import WF from TREXIO Anthony Scemama 2022-04-27 16:06:56 +0200
fcce80d899 Export determinants in TREXIO Anthony Scemama 2022-04-27 15:16:08 +0200
04f6220317 Update trexio module Anthony Scemama 2022-04-11 23:05:24 +0200
d8a7caf967 Fixed #1 Anthony Scemama 2022-04-11 23:03:50 +0200
cf7e20ff0b Initial tests Anthony Scemama 2022-03-11 15:49:43 +0100
c77ac2598f Dressing with HTC Anthony Scemama 2022-02-04 12:07:03 +0100

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