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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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a459a4ff45
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-12-10 14:57:31 +01:00 |
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b9800fb00f
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Added AMD Rome config file
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2019-12-10 14:57:01 +01:00 |
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Kevin Gasperich
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f65b7c0ead
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minor name change
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2019-12-09 12:16:48 -06:00 |
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15ab29206c
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Fixed type conversions
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2019-12-03 00:15:01 +01:00 |
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ff209ff451
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Fixed OCaml
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2019-12-02 23:53:10 +01:00 |
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eb3a8a679c
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Working on periodic
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2019-12-02 19:25:35 +01:00 |
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46d61b4117
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Added imaginary EZFIO arrays for one-e
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2019-12-02 18:18:30 +01:00 |
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6d064b9bf0
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Added ao_one_e_ints_periodic
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2019-12-02 16:20:11 +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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4dde03bf38
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Allow negative charges in qp_create_ezfio
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2019-11-26 14:27:48 +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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98857368ee
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Merge pull request #71 from QuantumPackage/bugfix
Fixed selection weight on slaves
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2019-11-19 20:54:03 +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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35e8e70a1f
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removed warnings in ocaml
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2019-11-19 18:17:50 +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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ed25bf565c
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Merge branch 'mmap' into dev
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2019-11-19 18:05:17 +01:00 |
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68e2173a68
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Merge branch 'master' into dev
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2019-11-19 17:57:21 +01:00 |
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2e600b5737
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-11-19 17:56:51 +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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634aa4d7a3
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Update README.md
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2019-10-28 19:20:02 +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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d516a57650
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Merge pull request #70 from QuantumPackage/dev-lct
Version 2.1
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2019-10-28 17:57:28 +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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50d972923c
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-10-28 16:08:55 +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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d00f55c28a
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Update EZFIO
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2019-10-27 23:48:25 +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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eginer
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ecc9faa0b9
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super_ci density matrix seems to work
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2019-10-22 19:39:49 +02:00 |
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