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
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Tab
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2021-05-03 15:21:05 +02:00 |
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Abdallah AMMAR
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cb34b1abd6
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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
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2021-04-08 17:16:12 +02:00 |
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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 |
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Abdallah Ammar
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b012a115c7
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saved 3 fichiers
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2021-04-08 16:42:42 +02:00 |
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Abdallah AMMAR
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4724e9f6f0
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random svd
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2021-04-08 16:31:31 +02:00 |
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ec6c19596c
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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
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2021-03-17 14:00:56 +01:00 |
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c3890acae7
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Fixed Hmo.qp
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2021-03-12 13:15:32 +01:00 |
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2399a3ecaa
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Added Hmo.qp
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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
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2021-02-22 16:25:05 +01:00 |
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e3bc5b8c40
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openmp in mpn
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2021-01-04 22:37:55 +01:00 |
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9b114f17e5
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Frozen core in mpn
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2021-01-04 22:14:55 +01:00 |
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b177795477
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MPN OK
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2020-12-24 00:25:57 +01:00 |
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aa7ac08615
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Add nuclear repulsion
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2020-12-23 02:38:34 +01:00 |
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ac95c76665
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Add MPN
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2020-12-23 02:21:15 +01:00 |
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eed703afa9
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Added entropy
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2020-12-23 00:29:55 +01:00 |
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c34324368e
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Added general MRCI
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2020-12-15 19:02:38 +01:00 |
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cf7601575a
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Added CASSCF
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2020-10-26 13:45:08 +01:00 |
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9ee6182443
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OpenMP in random svd
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2020-09-30 21:20:45 +02:00 |
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16d5b14f36
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Added svdwf module
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2020-09-30 20:44:53 +02:00 |
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04c75ab70c
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Fixed basis bug
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2020-09-24 10:07:25 +02:00 |
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101012938f
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Removed H matrix elements in champ
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2020-08-26 10:53:46 +02:00 |
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164bf79053
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Fixed Python3
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2020-05-13 00:54:02 +02:00 |
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