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3cf55e2676
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print_energy.irp.f
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2020-02-26 15:58:14 +01:00 |
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547fea1d58
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Sorted and uniqued REPLACE file
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2020-02-26 09:52:48 +01:00 |
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e4734e9480
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Removed old ZMQ-PT2 routines
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2020-02-26 09:48:31 +01:00 |
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6676c9fa7b
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2020-02-20 20:53:20 +01:00 |
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5c404a21d9
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Merge branch 'master' into dev
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2020-02-20 20:51:32 +01:00 |
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Kevin Gasperich
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38a92488f6
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Update occ_pattern.irp.f
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2020-02-20 12:49:34 -06:00 |
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56cd9239fd
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Merge pull request #76 from QuantumPackage/features_emsl
Features emsl
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2020-02-12 14:39:15 -06:00 |
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d923ba2752
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Merge branch 'master' into features_emsl
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2020-02-12 14:01:42 -06:00 |
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82e68255b2
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Removed qmcpack specific function
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2020-02-12 13:08:05 -06:00 |
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47eef124ef
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Fixed test file
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2020-02-05 16:49:59 +01:00 |
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5d6805f926
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Fixing tests
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2020-02-05 14:27:28 +01:00 |
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8af3e708ad
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Fixing tests
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2020-02-05 13:11:04 +01:00 |
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a812993d8c
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Fixed tests
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2020-02-05 11:48:44 +01:00 |
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c50707568c
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New weights in selection
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2020-01-07 15:48:37 +01:00 |
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9fd07ced0e
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Merge branch 'master' into dev
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2020-01-07 11:44:20 +01:00 |
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Anouar Benali
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aded338cc5
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Fix for save_for_qmcpack (#72)
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2020-01-02 13:17:17 -06:00 |
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0da7d27422
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-17 11:36:20 +01:00 |
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8a7d12efdf
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Fixed
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2019-12-17 11:36:10 +01:00 |
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172e245543
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Fixed parallel selection with a huge nb of slaves
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2019-12-17 11:27:35 +01:00 |
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0b2fe07290
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New selection scheme with SA, variance and rPT2
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2019-12-17 10:54:03 +01:00 |
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2f3ce3d59a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-02 15:01:42 +01:00 |
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cc5543d5bf
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Dynamic Davidson threshold
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2019-11-26 10:22:07 +01:00 |
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fe56579ae4
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Safe lapack calls with int32
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2019-11-21 09:56:30 +01:00 |
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4fa043f9af
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print
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2019-11-20 16:47:41 +01:00 |
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b9c828b6a1
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Merge branch 'bugfix' into dev
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2019-11-19 19:02:53 +01:00 |
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9a149e4cfb
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Fixed selection weight on slaves
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2019-11-19 18:59:34 +01:00 |
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8185c9420e
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Merge branch 'master' into dev
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2019-11-19 18:07:59 +01:00 |
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55736addf2
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Update tests
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2019-11-19 18:07:51 +01:00 |
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bca317a415
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Optimizations
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2019-11-19 00:07:21 +01:00 |
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08d197ebbb
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Optimizations
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2019-11-18 20:06:05 +01:00 |
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0f8ea82d68
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Don't recompute 1st Davidson iteration
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2019-11-18 15:56:26 +01:00 |
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328672f6be
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Comments
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2019-10-30 15:28:46 +01:00 |
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4087f1ebbc
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Update fci tests
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2019-10-29 18:00:09 +01:00 |
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35f7b26ec5
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Fixed bug in get_d0
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2019-10-29 12:15:20 +01:00 |
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7237e885c3
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Removed debbuging code
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2019-10-29 01:26:34 +01:00 |
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b7fc1b94a6
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Fixed bug in singles
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2019-10-29 01:22:42 +01:00 |
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ced612bd06
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Shortened file names
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2019-10-28 18:24:48 +01:00 |
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Emmanuel Giner LCT
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294cd677f1
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added EZFIO.cfg and test file for casscf
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2019-10-28 16:11:23 +01:00 |
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Emmanuel Giner LCT
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6fb14f05a7
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added EZFIO.cfg
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2019-10-28 16:08:37 +01:00 |
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Emmanuel Giner LCT
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b470cb6c1e
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state average works
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2019-10-25 17:31:09 +02:00 |
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Emmanuel Giner LCT
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65a5b87a43
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put the correct weight in the 2RDM
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2019-10-25 01:30:30 +02:00 |
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Emmanuel Giner LCT
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4257399ca9
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Compatibility with EZFIO v1.6.0
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2019-10-24 21:41:54 +02:00 |
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Emmanuel Giner LCT
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9ba571a910
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removed generators bitmaks, and casscf with not continuous orbital windows is working
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2019-10-24 19:02:42 +02:00 |
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Emmanuel Giner LCT
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40239f100c
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Merge alors
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2019-10-24 13:56:53 +02:00 |
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Emmanuel Giner LCT
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502e787323
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added general svd for new mo
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2019-10-24 13:44:40 +02:00 |
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Emmanuel Giner
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7793832613
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tunning the neworbs
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2019-10-23 02:50:11 +02:00 |
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Emmanuel Giner
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99a3071489
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the casscf adapts
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2019-10-23 02:42:17 +02:00 |
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eginer
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b7992a11a9
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working ...
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2019-10-23 00:11:55 +02:00 |
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eginer
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0b6bc9abc1
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not much of improvements ...
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2019-10-22 20:22:54 +02:00 |
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eginer
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713ef176a1
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natural orbitals of the super_ci works
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2019-10-22 20:00:19 +02:00 |
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