Anthony Scemama scemama
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-04-27 17:01:24 +02:00
9745795b3d Import WF from TREXIO
fcce80d899 Export determinants in TREXIO
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-04-12 01:26:56 +02:00
04f6220317 Update trexio module
d8a7caf967 Fixed #1
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-01-11 13:41:52 +01:00
44ef244fc0 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
a11bbf629d Fix pseudos
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-01-10 21:21:51 +01:00
ae30d07000 Fix bug with trexio hdf5
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-01-03 17:56:49 +01:00
5761cc4e30 Fixed pseudos in trexio
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2022-01-03 09:50:35 +01:00
d9237ab271 Fix ECP part
e789983821 Import trexio
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-12-30 16:00:34 +01:00
f87df2b4e9 Import trexio
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-12-18 01:50:35 +01:00
a3d0f2f921 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
ee3c6e080c Modernization
8094f81c72 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
be17a1cc0d Fix trexio
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-12-10 22:20:36 +01:00
e485e512f7 Update trexio plugin
dbc66c0c55 Storing ERI
427f0569a6 Update for TREXIOv2
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-12-03 18:50:33 +01:00
114d4a695c Fixed bug
f918fcf13e Fixed bug in det-csf provider
4d380c9948 File name
8eef226634 Det-CSF conversion
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-09-08 01:33:30 +02:00
7caaa775f3 Minor changes
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-08-24 18:38:41 +02:00
568252c506 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
b7fcc7f9c3 Fixed normalization in trexio
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-07-31 14:48:40 +02:00
46aadac71c Merge branch 'master' into 'master'
2fd2fcac5d svd save
cb34b1abd6 evaluate the matrix < U_k V_k| H | U_l V_l> after SVD C = U sigma V
7e1d1bcc9f Merge branch 'master' of gitlab.com:AbdAmmar/qp_plugins_scemama
bf4bebacb5 Merge /home/ammar/qp2/plugins/qp_plugins_scemama
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-07-31 06:38:41 +02:00
e153c88f62 Add dress.py
ef9028dcd7 diag saves wf
6d5ec01e01 dmc_dress OK
47b41fd82d Dressing OK
e9bd3ee096 Fixed dressing
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-07-28 21:28:41 +02:00
2eee95ba68 Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
2c8b4e230b Add dmc_dress
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-07-23 02:38:40 +02:00
bc2ecb8b2d minor modifs in casscf
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-07-21 18:05:21 +02:00
14f4a79a4b added new stopping criterion in CASSCF
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-07-12 21:53:03 +02:00
8875d58f03 Added symmetry plugin
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-07-04 17:56:16 +02:00
041a8fce54 moved from touch to soft_touch state_following_casscf in casscf.irp.f
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-07-03 01:06:17 +02:00
501cc317d6 added the possibility to have a gradient based convergence in casscf
08b3f247f0 added the possibility to diagonalize the SXmatrix with Davidson
98c3948d6a changed hessian in order to better select the blocks
1edbd0b890 added the diagonal hessian
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