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3a6e9b7a05
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Merge branch 'dev' into casscf
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2019-07-24 13:19:20 +02:00 |
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2db0173057
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Merge branch 'master' into dev
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2019-07-24 13:17:04 +02:00 |
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bf96d8c0c8
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Renamed disk_access_nuclear_repulsion
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2019-07-23 14:54:03 +02:00 |
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edd2276b75
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Fixed usleep
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2019-07-09 17:33:44 +02:00 |
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1120d572fa
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Cleaning allocation of string
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2019-07-09 17:18:05 +02:00 |
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d9a88399d1
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Merge branch 'master' into dev
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2019-07-09 17:15:41 +02:00 |
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e0b06889c8
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Cleaning
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2019-07-09 17:15:30 +02:00 |
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3763767f77
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Fix bug with deterministic PT2
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2019-07-09 13:40:06 +02:00 |
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3f69f95275
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Optimized Hessian
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2019-07-06 02:17:07 +02:00 |
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970fd8837a
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OpenMP in Hessian
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2019-07-06 01:04:50 +02:00 |
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a744bc30d4
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Fast 4-idx transformation
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2019-07-05 23:54:08 +02:00 |
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0336738109
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Working on fast integrals
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2019-07-05 18:50:22 +02:00 |
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932befb2bb
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Properly ordered natural MOs
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2019-07-04 00:22:44 +02:00 |
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62ef1526a2
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OpenMP in bielec construction
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2019-07-03 21:48:01 +02:00 |
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721f5a662b
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OpenMP in 4idx
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2019-07-03 21:38:40 +02:00 |
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1018c686a9
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dgemm
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2019-07-03 20:34:09 +02:00 |
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21dc0f5380
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dgemm
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2019-07-03 08:58:30 +02:00 |
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0c2bf90cc5
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DGEMM in 4-idx natorb
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2019-07-03 01:08:48 +02:00 |
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05df77ddb8
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Fixed previous commit
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2019-07-02 23:30:36 +02:00 |
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1db247b27e
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n_core -> n_core_inactive
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2019-07-02 22:52:47 +02:00 |
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e69b2d6b25
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Cleaning in bitmasks
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2019-07-02 13:13:40 +02:00 |
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e42a4d8fc5
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Minor changes
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2019-07-01 17:20:09 +02:00 |
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Emmanuel Giner
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3c9728be99
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comments
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2019-06-29 17:34:20 +02:00 |
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Emmanuel Giner
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57eabff675
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added documentation for the two-rdm
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2019-06-29 17:29:32 +02:00 |
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Emmanuel Giner
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78fe995f55
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getting there with active orbitals
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2019-06-28 20:45:07 +02:00 |
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eginer
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de7e1f7095
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added test for energy
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2019-06-28 16:51:16 +02:00 |
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eginer
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c90c49b56c
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beginning to do it directly in physicist
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2019-06-28 15:55:32 +02:00 |
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eginer
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e9724fa8c7
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beginning to work on general routine for 2rdm
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2019-06-28 15:17:04 +02:00 |
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4445ac6c60
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Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
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2019-06-28 01:16:12 +02:00 |
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d742bdd655
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Cleaning
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2019-06-28 00:06:51 +02:00 |
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a4d2e39978
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Minor fix
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2019-06-28 00:04:12 +02:00 |
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ae3a4929b6
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Using fast 2RDM s
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2019-06-27 23:59:21 +02:00 |
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82bbf95fea
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Fixed small bugs
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2019-06-27 23:46:30 +02:00 |
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92e44f53ba
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Fixed small bugs
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2019-06-27 23:06:35 +02:00 |
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3e38912dcb
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indentation
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2019-06-27 22:52:32 +02:00 |
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Emmanuel Giner
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9bb66d5b3a
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added the RDMS
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2019-06-27 18:23:28 +02:00 |
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2ef517488c
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Optimized 1rdm
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2019-06-26 01:43:16 +02:00 |
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a128c20afa
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CASSCF works
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2019-06-26 00:58:17 +02:00 |
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5902f3231e
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Cleaned neworbs
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2019-06-26 00:23:23 +02:00 |
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6531181316
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More cleaning
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2019-06-25 19:10:50 +02:00 |
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26be853c18
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Cleaning
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2019-06-25 18:53:48 +02:00 |
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328ab2dadf
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All programs merged. Iterations not working
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2019-06-24 17:03:27 +02:00 |
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d29f82c080
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CAS-CI and wdens merged
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2019-06-24 16:42:16 +02:00 |
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33f070ab04
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CAS-CI works
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2019-06-24 15:37:09 +02:00 |
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2f340f4841
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CAS-CI with no vvvv
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2019-06-24 15:32:26 +02:00 |
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03003690ed
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Documentation
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2019-06-21 12:08:58 +02:00 |
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e6eb789ab3
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Dev lcpq (#49)
* Add energy components
* Fixed beta_rs
* Update do_single_excitation
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2019-06-17 17:12:17 -05:00 |
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72f920e111
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Update do_single_excitation
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2019-06-17 19:21:01 +02:00 |
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9717223a4d
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Fixed beta_rs
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2019-06-17 09:44:01 +02:00 |
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5cb411d364
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Add energy components
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2019-06-17 09:39:05 +02:00 |
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