Anthony Scemama scemama
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-12-05 20:07:08 +01:00
0c5b6834b1 Managed memory
36fda1d1bb Fix density matrices in SR correction
adec973978 Multi-state corrections
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scemama pushed to master at scemama/submatrix 2023-10-20 13:28:43 +02:00
2e42ebad74 Simplified with if let
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-10-20 05:18:34 +02:00
c4794b62ba Introduced small mu correction
scemama created branch master in scemama/submatrix 2023-10-19 18:43:11 +02:00
scemama pushed to master at scemama/submatrix 2023-10-19 18:43:11 +02:00
9496db0255 Iterators
scemama created repository scemama/submatrix 2023-10-19 18:42:57 +02:00
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-10-17 00:58:35 +02:00
f0a02e3cf2 Forgot file
7b7db6786f SR correction OK
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-10-16 16:48:34 +02:00
44e3033457 Computing alpha_0 correction
282ebf07b1 Deprecated CASCF and CC plugins
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scemama pushed to master at scemama/StochasticTriples 2023-09-19 12:09:24 +02:00
f95ce56d94 Add references
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-08-21 20:31:04 +02:00
0e768f7d4d Fix error in SP
095053333a Added SP files
0d53d4fcaa Fix malloc on GPU
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-08-05 07:02:51 +02:00
3a43d6aea6 Cleaning C
699c555633 Compute energy on GPU
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-08-04 22:52:52 +02:00
971a0ff160 Refactoring
ec6e5fde68 Merge turpan:~/qp2/plugins/qp_plugins_scemama
ac2614a0f3 r1 on GPU
d61ecb35c4 r1 on GPU
a7e0832dae Starting r1 on GPU
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-08-04 14:42:50 +02:00
8c6fb17a8d H_vo on GPU
98948f1947 Added H_vv
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-08-03 22:22:50 +02:00
ecd9531ee6 H_oo on GPU
2ea84d4ffc Separate upload of t1, t2 and tau
d3c87d8181 r2 fully on GPU
a541abd04a r2 on GPU
30e2e086a0 more dgemm
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-08-02 22:11:14 +02:00
9d5df395aa More dgemm
b376fe685c Introduced cuda streams
5da8e2cba4 Upload integrals only once
cf980f0fae Removing dgeam
0858cb290f Half of J1
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-07-17 22:41:26 +02:00
493f2cf7d8 More on GPU
79060ff6e1 Added loop
eaa7160884 Added g_occ
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-07-17 06:25:09 +02:00
a07c149795 g_vir on GPU
0ff20e5992 More in C
c45db49df5 Preparing files
2df6c19772 Prepared for more DGEMM
389b217f8a Simplified A1
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-07-16 22:15:09 +02:00
0c6e6a1ca0 GPU acceleration
7847ccc674 GPU acceleration
5c1d3987a3 GPU acceleration
8abf589c90 Working
358002d70f Working
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-05-31 15:54:18 +02:00
a264f8bb6f Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
1c8b82cdff Fix normalization factor in trexio
8859303008 Fixed qmcchem plugin
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-05-24 20:24:23 +02:00
531cabe735 Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
8efcf7a649 Rewrote qmc_e_curve
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