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
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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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e0e053b72f
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ne - en
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2020-03-24 09:33:51 +01:00 |
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01c8a13f1a
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Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
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2020-03-24 09:33:00 +01:00 |
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68af2e6886
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en - ne
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2020-03-24 09:32:46 +01:00 |
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8091a86042
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Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama
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2020-03-24 09:11:59 +01:00 |
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70336a8e2d
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Unique integrals
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2020-03-24 09:11:56 +01:00 |
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39d5c4276e
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Renaming
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2020-03-24 09:10:27 +01:00 |
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5e6654cb9a
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Export
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2020-03-23 17:38:41 +01:00 |
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aacc3057c8
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Added export_integrals
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2020-03-23 17:34:43 +01:00 |
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8b93b4b1f8
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map_unique
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2020-03-10 09:46:49 +01:00 |
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4a9ced7303
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Added bounds check
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2020-03-10 09:44:59 +01:00 |
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4ddec11676
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Fixing import_integrals_mo
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2020-03-04 16:17:22 +01:00 |
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4cea5b32c9
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Renaming
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2020-03-04 14:45:07 +01:00 |
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2f82733825
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Documentation and import MO integrals
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2020-03-04 14:43:22 +01:00 |
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80a3ecdda0
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Added class.irp.f
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2019-10-01 13:02:52 +02:00 |
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409ad536e0
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Optimized curly_W and Fock
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2019-09-23 20:03:13 +02:00 |
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dc915d31d7
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Optimized r1_cc
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2019-09-23 18:48:48 +02:00 |
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444ea0206b
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Dgemmized CC
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2019-09-23 17:47:55 +02:00 |
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e39a069fd5
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Using dgemm in r2_cc
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2019-09-19 16:19:11 +02:00 |
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b6c41bb9d0
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Optimizing r2_cc
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2019-09-18 00:52:53 +02:00 |
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1a10877cdd
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Optimizing r2_cc
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2019-09-17 23:25:40 +02:00 |
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1fa7c93458
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Cleaning
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2019-09-14 15:07:26 +02:00 |
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34c08ae5a6
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Removed r1 and r2
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2019-09-14 15:01:09 +02:00 |
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8b131877c4
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Curly Fock
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2019-09-14 14:42:46 +02:00 |
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3e6b874f9e
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Removed tau
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2019-09-14 14:32:41 +02:00 |
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10ae28d78d
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Removed taus
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2019-09-14 14:28:30 +02:00 |
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56c3466c42
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Removed t1, t2
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2019-09-14 14:25:53 +02:00 |
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a6e87526b1
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Removed nO nV
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2019-09-14 14:15:25 +02:00 |
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170f59c9cd
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Swap loop indices in CC
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2019-09-13 21:30:17 +02:00 |
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baa350efb1
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General CCSD
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2019-09-11 17:09:30 +02:00 |
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217a828b15
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Single-ref amplitudes OK
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2019-09-10 17:09:01 +02:00 |
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c4b7fda051
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Created amplitudes module
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2019-09-10 16:35:14 +02:00 |
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6778974ae5
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Guess amplitudes OK
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2019-09-10 13:35:20 +02:00 |
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aee13ced42
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Working on CC
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2019-09-09 17:48:01 +02:00 |
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c69525722a
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fork CC from mveril and pfloos
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2019-09-09 16:51:15 +02:00 |
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dd65b2677b
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CASSDTQ
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2019-08-25 12:21:05 +02:00 |
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67e2818ee2
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Added QMCChem module
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2019-07-23 15:12:25 +02:00 |
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5e60f68b89
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Plugin for reading AO integrals
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2019-07-23 14:45:31 +02:00 |
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2906771a3d
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Obsolete variance plugin
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2019-06-17 19:22:29 +02:00 |
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604b88e2da
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Compute the H elements for QMC
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2019-06-17 19:20:38 +02:00 |
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5978792a58
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Add rpt2 matching
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2019-06-04 10:44:03 +02:00 |
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