Anthony Scemama scemama
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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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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-05-16 16:24:18 +02:00
ad2b6b97c6 Removed TREXIO plugin: introduced in QP.
6f04cc0eb0 Allow no basis set
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-05-09 21:11:38 +02:00
192f4c6913 Fixed one-two electron
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-05-04 18:47:01 +02:00
e71d81aaef Fixed dimensions in cholesky
5fd6574601 Cholesky MOs in TREXIO
77600429a3 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
400ec36d26 Added cholesky vectors in export
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-05-03 18:24:53 +02:00
fcbb5122f2 Merge branch 'master' into 'master'
29803d77ae save_for_qmcchem ok
7cf48160e6 dressing multi states
5905fc563c dmc SVD param
7b442c5341 svdwf with tc
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-04-24 05:23:58 +02:00
cfbae398c7 TREXIO
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-04-03 19:23:58 +02:00
ddc3f28a67 Fixed set_ao_basis_ao_prim_num_max
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2023-03-09 14:19:54 +01:00
533026d3cb Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
b72ea96670 Added export_trexio routine
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-12-31 20:42:47 +01:00
c52dcd8846 Removed debug in trexio
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-12-07 12:42:43 +01:00
edc592e012 Work on tc
54aaaad227 Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
2d20035e02 Update read integrals
d8b80f4b55 Fix trexio->QP converter
cf7e20ff0b Initial tests
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-12-01 01:32:42 +01:00
ec1a0e8af4 Removed LIB
c379376737 Commented MO energies
aa745a2b57 Removed trexio_f.f90
61da8b1880 Fixed uninstall
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-06-28 15:16:26 +02:00
beb5150885 Update trexio_f.f90
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-06-23 21:10:29 +02:00
7dd95fdc43 Add LICENSE
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-06-18 00:55:44 +02:00
cf60101851 Update trexio files
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-06-17 16:45:44 +02:00
e1da425522 Added install/uninstall scripts
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-05-25 21:59:19 +02:00
9e9caf4037 Fix TREXIO
50d842bfa7 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
bb3b69e62b Minor changes
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-05-05 20:27:19 +02:00
63f93db584 Improve trexio module