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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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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 |
|
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
|
Fix HDF5 in configure
|
2021-06-03 01:18:05 +02:00 |
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6333429d20
|
Reduced memory
|
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
|
2021-05-06 19:58:30 +02:00 |
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1df54bc2fe
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Added electron group
|
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
|
2021-05-05 18:17:56 +02:00 |
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5fcb287955
|
Start writing trexio file
|
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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ec6c19596c
|
Bug fix in import_integrals_mo
|
2021-03-17 14:54:31 +01:00 |
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564ac4b089
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2021-03-17 14:01:00 +01:00 |
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|
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0444334684
|
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
|
add hmo.qp to import_integrals
|
2021-03-08 12:54:34 +01:00 |
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8371b5318f
|
Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
|
2021-02-22 16:25:16 +01:00 |
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7039831efc
|
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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aa7ac08615
|
Add nuclear repulsion
|
2020-12-23 02:38:34 +01:00 |
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ac95c76665
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Add MPN
|
2020-12-23 02:21:15 +01:00 |
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eed703afa9
|
Added entropy
|
2020-12-23 00:29:55 +01:00 |
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c34324368e
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Added general MRCI
|
2020-12-15 19:02:38 +01:00 |
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cf7601575a
|
Added CASSCF
|
2020-10-26 13:45:08 +01:00 |
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9ee6182443
|
OpenMP in random svd
|
2020-09-30 21:20:45 +02:00 |
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16d5b14f36
|
Added svdwf module
|
2020-09-30 20:44:53 +02:00 |
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