Anthony Scemama 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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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-07-01 16:26:18 +02:00
d5192bcbc9 Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
90e9d4bf7e casscf works with full integral transformation
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-06-28 06:52:47 +02:00
b430721eb4 Estimate cost
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-06-27 22:42:47 +02:00
0ac591c407 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
08e59877d0 Forgot file
7b0815354d Fixed qmc_e_curve
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-06-25 05:22:46 +02:00
cf3b4fe449 Curved for Cyrus
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-06-08 21:30:30 +02:00
08a66a51b5 Added abproducts
0589635dc2 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
f816f9b668 Fix HDF5 in configure
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-06-07 21:00:29 +02:00
53f956e204 Complete FCI
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-05-21 04:22:36 +02:00
6333429d20 Reduced memory
693b81265e Hdiag
4372cc8403 Added 1st version of SVD optimization
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-05-06 21:34:58 +02:00
0ea3df3502 Improving trexio export
1df54bc2fe Added electron group
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-05-05 21:04:59 +02:00
e326b4bb5e Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
e6b198990a Coord
5fcb287955 Start writing trexio file
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scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-05-03 20:05:02 +02:00
318cd87976 Tab
scemama transferred repository scemama/qmckl to TREX/qmckl 2021-04-20 14:48:39 +02:00
scemama transferred repository scemama/irpjast to TREX/irpjast 2021-04-20 14:48:09 +02:00
scemama synced commits to master at scemama/qp_plugins_scemama from mirror 2021-03-17 20:25:50 +01:00
ec6c19596c Bug fix in import_integrals_mo
564ac4b089 Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
0444334684 Bug fix
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