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803a59b586
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Removed J1 from args
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2023-08-03 02:12:15 +02:00 |
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eec4af61e2
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K1 on GPU
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2023-08-03 01:21:16 +02:00 |
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2763954c19
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Removed compute_J1
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2023-08-02 23:50:28 +02:00 |
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9d5df395aa
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More dgemm
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2023-08-02 19:51:12 +02:00 |
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b376fe685c
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Introduced cuda streams
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2023-08-02 18:31:44 +02:00 |
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5da8e2cba4
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Upload integrals only once
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2023-08-02 16:21:49 +02:00 |
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cf980f0fae
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Removing dgeam
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2023-07-20 18:17:46 +02:00 |
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0858cb290f
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Half of J1
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2023-07-20 17:54:10 +02:00 |
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898d9e04d2
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More on GPU
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2023-07-20 16:30:45 +02:00 |
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493f2cf7d8
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More on GPU
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2023-07-17 15:52:10 +02:00 |
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79060ff6e1
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Added loop
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2023-07-17 14:21:22 +02:00 |
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eaa7160884
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Added g_occ
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2023-07-17 14:00:54 +02:00 |
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a07c149795
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g_vir on GPU
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2023-07-17 02:55:14 +02:00 |
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0ff20e5992
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More in C
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2023-07-17 00:29:39 +02:00 |
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c45db49df5
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Preparing files
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2023-07-16 21:18:57 +02:00 |
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2df6c19772
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Prepared for more DGEMM
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2023-07-16 21:07:02 +02:00 |
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389b217f8a
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Simplified A1
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2023-07-16 20:27:59 +02:00 |
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c57f940eb3
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Multi-GPU
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2023-07-16 18:08:36 +02:00 |
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ed440c16a2
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Working
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2023-07-16 17:27:14 +02:00 |
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5cec1b8a0c
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Added gpu_dgemm
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2023-07-16 15:39:37 +02:00 |
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0c6e6a1ca0
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GPU acceleration
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2023-07-16 13:52:11 +02:00 |
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7847ccc674
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GPU acceleration
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2023-07-16 13:48:58 +02:00 |
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5c1d3987a3
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GPU acceleration
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2023-07-16 13:47:44 +02:00 |
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8abf589c90
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Working
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2023-07-16 13:16:11 +02:00 |
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358002d70f
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Working
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2023-07-16 11:42:42 +02:00 |
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a9ee23aba4
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C version OK
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2023-07-16 09:54:58 +02:00 |
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a264f8bb6f
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2023-05-31 11:02:17 +02:00 |
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1c8b82cdff
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Fix normalization factor in trexio
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2023-05-31 11:01:37 +02:00 |
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531cabe735
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Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
Conflicts:
devel/dmc_dress/dressing_vector.irp.f
devel/trexio/uninstall
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2023-05-24 15:24:48 +02:00 |
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8efcf7a649
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Rewrote qmc_e_curve
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2023-05-24 15:23:39 +02:00 |
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8859303008
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Fixed qmcchem plugin
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2023-05-19 13:35:42 +02:00 |
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ad2b6b97c6
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Removed TREXIO plugin: introduced in QP.
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2023-05-16 15:43:23 +02:00 |
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6f04cc0eb0
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Allow no basis set
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2023-05-10 14:44:30 +02:00 |
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192f4c6913
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Fixed one-two electron
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2023-05-04 17:49:41 +02:00 |
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e71d81aaef
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Fixed dimensions in cholesky
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2023-05-04 16:37:00 +02:00 |
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5fd6574601
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Cholesky MOs in TREXIO
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2023-05-04 15:54:46 +02:00 |
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77600429a3
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2023-05-04 14:32:04 +02:00 |
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400ec36d26
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Added cholesky vectors in export
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2023-05-04 14:31:49 +02:00 |
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Anthony Scemama
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fcbb5122f2
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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
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2023-05-03 11:13:42 +00:00 |
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cfbae398c7
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TREXIO
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2023-04-24 01:42:04 +02:00 |
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ddc3f28a67
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Fixed set_ao_basis_ao_prim_num_max
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2023-04-03 15:53:19 +02:00 |
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533026d3cb
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2023-03-09 10:52:12 +01:00 |
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b72ea96670
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Added export_trexio routine
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2023-03-09 10:50:44 +01:00 |
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c52dcd8846
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Removed debug in trexio
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2022-12-31 12:48:26 +01:00 |
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edc592e012
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Work on tc
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2022-12-07 10:18:33 +01:00 |
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54aaaad227
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Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
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2022-12-07 10:17:19 +01:00 |
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2d20035e02
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Update read integrals
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2022-12-07 09:53:26 +01:00 |
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d8b80f4b55
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Fix trexio->QP converter
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2022-12-05 17:47:27 +01:00 |
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ec1a0e8af4
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Removed LIB
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2022-11-30 17:38:02 +01:00 |
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c379376737
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Commented MO energies
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2022-11-30 17:36:02 +01:00 |
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