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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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569faa4e23
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Updated variance for stopping
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2019-05-27 17:54:29 +02:00 |
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39250742fd
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Added 2RDM plugin
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2019-05-15 09:43:03 +02:00 |
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0d8250e686
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Added truncate_wf
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2019-04-25 13:58:35 +02:00 |
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f02e90120a
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Add variance
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2019-04-08 10:13:10 +02:00 |
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e0b4a1f42f
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champ module
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2019-01-23 17:42:42 +01:00 |
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