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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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4572aa1661
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Added qp_basis
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2020-02-04 19:30:04 +01:00 |
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ad8adda841
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Documentation in configure
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2020-02-04 19:04:36 +01:00 |
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1191679173
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Removed basis set files and added configure/install script
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2020-02-04 18:33:41 +01:00 |
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694df1d649
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Fixed sexplib version in configure
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2020-01-07 11:02:11 +01:00 |
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b9e30a96ac
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Merge branch 'master' into bugfix
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2020-01-07 11:01:44 +01:00 |
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39be892bfe
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Fixed sexplib version in configure
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2020-01-07 09:25:00 +01:00 |
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66967702d7
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Merge branch 'master' into bugfix
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2020-01-07 09:24:27 +01:00 |
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197b1b8af7
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Updated papers
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2020-01-06 09:40:35 +01:00 |
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c2a6c99c4c
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Merge branch 'master' into biblio
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2020-01-06 09:32:54 +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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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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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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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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55736addf2
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Update tests
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2019-11-19 18:07:51 +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 |
|
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 |
|
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 |
|
eginer
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c518296711
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Merge branch 'casscf_good' into features_casscf
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2019-10-22 19:01:44 +02:00 |
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eginer
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4c69e8fd00
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modified core_inact dimension
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2019-10-22 19:01:31 +02:00 |
|
eginer
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fb73acf38d
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super_ci dm not working
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2019-10-22 18:56:26 +02:00 |
|
eginer
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d1145b48db
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added swap_orb.irp.f
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2019-10-22 14:18:25 +02:00 |
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eginer
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7df04ab04e
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removed useless files in casscf
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2019-10-22 10:39:27 +02:00 |
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eginer
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9c1932eb04
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fixed casscf
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2019-10-21 19:35:08 +02:00 |
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eginer
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6a41ec1da4
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casscf really good
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2019-10-21 19:19:26 +02:00 |
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e61cf32ea3
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Force GCC for dependencies
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2019-10-21 17:40:54 +02:00 |
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Emmanuel Giner LCT
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e3cbde9ac8
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merge alors
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2019-10-21 17:35:48 +02:00 |
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