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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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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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aa745a2b57
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Removed trexio_f.f90
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2022-11-30 17:34:32 +01:00 |
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AbdAmmar
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29803d77ae
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save_for_qmcchem ok
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2022-10-04 14:25:43 +02:00 |
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AbdAmmar
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7cf48160e6
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dressing multi states
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2022-09-07 14:55:34 +02:00 |
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Abdallah Ammar
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5905fc563c
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dmc SVD param
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2022-08-01 12:06:37 +02:00 |
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61da8b1880
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Fixed uninstall
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2022-07-01 11:22:46 +02:00 |
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beb5150885
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Update trexio_f.f90
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2022-06-28 10:07:04 +02:00 |
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cf60101851
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Update trexio files
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2022-06-17 19:04:09 +02:00 |
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e1da425522
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Added install/uninstall scripts
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2022-06-17 16:17:47 +02:00 |
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9e9caf4037
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Fix TREXIO
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2022-05-25 15:24:19 +02:00 |
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50d842bfa7
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2022-05-25 14:59:33 +02:00 |
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bb3b69e62b
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Minor changes
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2022-05-25 14:58:35 +02:00 |
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63f93db584
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Improve trexio module
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2022-05-05 13:26:51 +02:00 |
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9745795b3d
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Import WF from TREXIO
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2022-04-27 16:06:56 +02:00 |
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fcce80d899
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Export determinants in TREXIO
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2022-04-27 15:16:08 +02:00 |
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04f6220317
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Update trexio module
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2022-04-11 23:05:24 +02:00 |
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d8a7caf967
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Fixed #1
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2022-04-11 23:03:50 +02:00 |
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cf7e20ff0b
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Initial tests
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2022-03-11 15:49:43 +01:00 |
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c77ac2598f
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Dressing with HTC
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2022-02-04 12:07:03 +01:00 |
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44ef244fc0
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2022-01-10 13:19:25 +01:00 |
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a11bbf629d
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Fix pseudos
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2022-01-10 13:19:22 +01:00 |
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ae30d07000
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Fix bug with trexio hdf5
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2022-01-10 10:42:35 +01:00 |
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5761cc4e30
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Fixed pseudos in trexio
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2022-01-03 10:26:55 +01:00 |
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d9237ab271
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Fix ECP part
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2022-01-03 02:10:16 +01:00 |
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e789983821
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Import trexio
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2022-01-03 01:20:16 +01:00 |
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f87df2b4e9
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Import trexio
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2021-12-30 14:42:50 +01:00 |
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a3d0f2f921
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2021-12-17 19:28:48 +01:00 |
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ee3c6e080c
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Modernization
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2021-12-17 19:28:01 +01:00 |
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e485e512f7
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Update trexio plugin
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2021-12-10 18:42:49 +01:00 |
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dbc66c0c55
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Storing ERI
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2021-12-08 11:09:54 +01:00 |
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427f0569a6
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Update for TREXIOv2
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2021-12-07 19:30:23 +01:00 |
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8eef226634
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Det-CSF conversion
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2021-12-03 14:48:52 +01:00 |
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Abdallah Ammar
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7b442c5341
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svdwf with tc
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2021-11-02 16:18:07 +01:00 |
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8094f81c72
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2021-10-12 16:00:32 +02:00 |
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be17a1cc0d
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Fix trexio
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2021-10-12 16:00:27 +02:00 |
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7caaa775f3
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Minor changes
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2021-09-07 18:46:34 +02:00 |
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568252c506
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2021-08-24 15:14:46 +02:00 |
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b7fcc7f9c3
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Fixed normalization in trexio
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2021-08-24 15:14:29 +02:00 |
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Abdallah Ammar
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43393ddc97
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dress SVD
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2021-07-31 14:26:26 +02:00 |
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Abdallah Ammar
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7a031b3356
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post QMC py
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2021-07-31 14:07:03 +02:00 |
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Abdallah Ammar
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46aadac71c
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Merge branch 'master' into 'master'
# Conflicts:
# devel/svdwf/Evar_TruncSVD.irp.f
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2021-07-31 09:07:58 +00:00 |
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e153c88f62
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Add dress.py
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2021-07-31 03:19:16 +02:00 |
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ef9028dcd7
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diag saves wf
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2021-07-31 03:18:28 +02:00 |
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6d5ec01e01
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dmc_dress OK
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2021-07-31 02:54:38 +02:00 |
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47b41fd82d
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Dressing OK
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2021-07-31 01:17:07 +02:00 |
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e9bd3ee096
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Fixed dressing
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2021-07-30 00:57:03 +02:00 |
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2eee95ba68
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Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
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2021-07-28 17:24:40 +02:00 |
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2c8b4e230b
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Add dmc_dress
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2021-07-28 17:24:03 +02:00 |
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Abdallah Ammar
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2fd2fcac5d
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svd save
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2021-07-28 17:19:18 +02:00 |
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Emmanuel Giner
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bc2ecb8b2d
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minor modifs in casscf
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2021-07-22 23:31:08 +02:00 |
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Emmanuel Giner
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14f4a79a4b
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added new stopping criterion in CASSCF
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2021-07-21 11:30:05 +02:00 |
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8875d58f03
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Added symmetry plugin
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2021-07-12 14:14:26 +02:00 |
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Emmanuel Giner
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041a8fce54
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moved from touch to soft_touch state_following_casscf in casscf.irp.f
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2021-07-04 17:11:43 +02:00 |
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Emmanuel Giner
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501cc317d6
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added the possibility to have a gradient based convergence in casscf
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2021-07-02 18:04:05 +02:00 |
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Emmanuel Giner
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08b3f247f0
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added the possibility to diagonalize the SXmatrix with Davidson
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2021-07-02 17:46:24 +02:00 |
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Emmanuel Giner
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98c3948d6a
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changed hessian in order to better select the blocks
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2021-07-02 16:02:33 +02:00 |
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Emmanuel Giner
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1edbd0b890
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added the diagonal hessian
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2021-07-01 18:16:23 +02:00 |
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Emmanuel Giner
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d5192bcbc9
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Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
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2021-07-01 11:41:31 +02:00 |
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Emmanuel Giner
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90e9d4bf7e
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casscf works with full integral transformation
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2021-06-30 18:31:03 +02:00 |
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b430721eb4
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Estimate cost
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2021-06-27 23:45:30 +02:00 |
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0ac591c407
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2021-06-27 15:53:37 +02:00 |
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08e59877d0
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Forgot file
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2021-06-27 15:53:27 +02:00 |
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7b0815354d
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Fixed qmc_e_curve
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2021-06-27 15:22:17 +02:00 |
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cf3b4fe449
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Curved for Cyrus
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2021-06-25 00:03:06 +02:00 |
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08a66a51b5
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Added abproducts
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2021-06-08 15:40:54 +02:00 |
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0589635dc2
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2021-06-08 15:39:04 +02:00 |
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53f956e204
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Complete FCI
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2021-06-07 15:15:01 +02:00 |
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f816f9b668
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Fix HDF5 in configure
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2021-06-03 01:18:05 +02:00 |
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6333429d20
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Reduced memory
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2021-05-21 00:55:28 +02:00 |
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693b81265e
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Hdiag
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2021-05-21 00:19:52 +02:00 |
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4372cc8403
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Added 1st version of SVD optimization
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2021-05-20 18:33:23 +02:00 |
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0ea3df3502
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Improving trexio export
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2021-05-06 19:58:30 +02:00 |
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1df54bc2fe
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Added electron group
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2021-05-06 10:40:36 +02:00 |
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e326b4bb5e
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2021-05-05 18:18:30 +02:00 |
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e6b198990a
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Coord
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2021-05-05 18:17:56 +02:00 |
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5fcb287955
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Start writing trexio file
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2021-05-05 17:15:14 +02:00 |
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318cd87976
|
Tab
|
2021-05-03 15:21:05 +02:00 |
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Abdallah AMMAR
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cb34b1abd6
|
evaluate the matrix < U_k V_k| H | U_l V_l> after SVD C = U sigma V
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2021-04-14 00:45:47 +02:00 |
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Abdallah Ammar
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7e1d1bcc9f
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Merge branch 'master' of gitlab.com:AbdAmmar/qp_plugins_scemama
Conflicts:
devel/svdwf/Evar_TruncSVD.irp.f
devel/svdwf/NEED
|
2021-04-08 17:16:12 +02:00 |
|
Abdallah AMMAR
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bf4bebacb5
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Merge /home/ammar/qp2/plugins/qp_plugins_scemama
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2021-04-08 16:49:30 +02:00 |
|
Abdallah Ammar
|
b012a115c7
|
saved 3 fichiers
|
2021-04-08 16:42:42 +02:00 |
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Abdallah AMMAR
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4724e9f6f0
|
random svd
|
2021-04-08 16:31:31 +02:00 |
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ec6c19596c
|
Bug fix in import_integrals_mo
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2021-03-17 14:54:31 +01:00 |
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564ac4b089
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2021-03-17 14:01:00 +01:00 |
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0444334684
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Bug fix
|
2021-03-17 14:00:56 +01:00 |
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c3890acae7
|
Fixed Hmo.qp
|
2021-03-12 13:15:32 +01:00 |
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2399a3ecaa
|
Added Hmo.qp
|
2021-03-12 13:13:49 +01:00 |
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0f890c872d
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add hmo.qp to import_integrals
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2021-03-08 12:54:34 +01:00 |
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8371b5318f
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Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
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2021-02-22 16:25:16 +01:00 |
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7039831efc
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Added Abdallah's file
|
2021-02-22 16:25:05 +01:00 |
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e3bc5b8c40
|
openmp in mpn
|
2021-01-04 22:37:55 +01:00 |
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9b114f17e5
|
Frozen core in mpn
|
2021-01-04 22:14:55 +01:00 |
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b177795477
|
MPN OK
|
2020-12-24 00:25:57 +01:00 |
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