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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e0ea399001
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Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
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2019-06-24 15:33:12 +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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ecf8e0bb96
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Biblio
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2019-06-24 09:08:34 +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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Emmanuel Giner LCT
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a035f42c76
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modified scan
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2019-06-17 11:59:19 +02:00 |
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Emmanuel Giner LCT
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5d4a51d287
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Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct
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2019-06-17 11:37:28 +02:00 |
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Emmanuel Giner LCT
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7bb0f7d963
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working on scan
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2019-06-17 11:37:15 +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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b28273ce8d
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Merge branch 'dev-lct' of github.com:QuantumPackage/qp2 into dev-lct
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2019-06-15 00:46:29 +02:00 |
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Emmanuel Giner LCT
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f877b41ef5
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added kinetic density
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2019-06-15 00:45:51 +02:00 |
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Emmanuel Giner LCT
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35f7f7b773
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added scan functional
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2019-06-15 00:45:51 +02:00 |
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191d8ff0af
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Added qp_tunnel
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2019-06-15 00:43:09 +02:00 |
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7cb3321152
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2019-06-15 00:42:04 +02:00 |
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6479c294e8
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Updated documentation
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2019-06-15 00:29:13 +02:00 |
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51f81843a6
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Updated documentation
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2019-06-15 00:20:35 +02:00 |
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Emmanuel Giner LCT
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a6bff0220f
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added kinetic density
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2019-06-13 19:07:01 +02:00 |
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Emmanuel Giner LCT
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244b130a72
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added scan functional
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2019-06-13 15:58:04 +02:00 |
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Anthony Scemama
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5d6a3201fe
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Merge pull request #48 from QuantumPackage/master
Merge release version
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2019-06-11 11:53:47 +02:00 |
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Anthony Scemama
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2026a1d11f
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Merge pull request #46 from QuantumPackage/dev-lct
Dev lct
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2019-06-11 11:16:33 +02:00 |
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da0ce1e11f
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Added bibtex entry
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2019-06-11 10:47:03 +02:00 |
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Emmanuel Giner LCT
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c568f0b943
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Merge branch 'master' into dev-lct
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2019-06-08 16:40:13 +02:00 |
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Emmanuel Giner LCT
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de0802a56d
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Merge branch 'dev-lcpq' into dev-lct
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2019-06-08 16:39:38 +02:00 |
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Emmanuel Giner LCT
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ff4f6d1c98
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modifs in ec_lyp
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2019-06-08 16:39:12 +02:00 |
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Anthony Scemama
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231b071d78
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Merge pull request #45 from QuantumPackage/dev-lcpq
Dev lcpq
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2019-06-08 16:24:33 +02:00 |
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22ab996d00
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Merge branch 'anbenali-Fix_Bug_ECP'
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2019-06-08 15:52:55 +02:00 |
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00375418e5
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Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP
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2019-06-08 15:52:33 +02:00 |
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