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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 |
|
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 |
|
Emmanuel Giner LCT
|
a6bff0220f
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added kinetic density
|
2019-06-13 19:07:01 +02:00 |
|
Emmanuel Giner LCT
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244b130a72
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added scan functional
|
2019-06-13 15:58:04 +02:00 |
|
Anthony Scemama
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5d6a3201fe
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Merge pull request #48 from QuantumPackage/master
Merge release version
|
2019-06-11 11:53:47 +02:00 |
|
Anthony Scemama
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2026a1d11f
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Merge pull request #46 from QuantumPackage/dev-lct
Dev lct
|
2019-06-11 11:16:33 +02:00 |
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da0ce1e11f
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Added bibtex entry
|
2019-06-11 10:47:03 +02:00 |
|
Emmanuel Giner LCT
|
c568f0b943
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Merge branch 'master' into dev-lct
|
2019-06-08 16:40:13 +02:00 |
|
Emmanuel Giner LCT
|
de0802a56d
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Merge branch 'dev-lcpq' into dev-lct
|
2019-06-08 16:39:38 +02:00 |
|
Emmanuel Giner LCT
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ff4f6d1c98
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modifs in ec_lyp
|
2019-06-08 16:39:12 +02:00 |
|
Anthony Scemama
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231b071d78
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Merge pull request #45 from QuantumPackage/dev-lcpq
Dev lcpq
|
2019-06-08 16:24:33 +02:00 |
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22ab996d00
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Merge branch 'anbenali-Fix_Bug_ECP'
|
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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cf4f9990bc
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Updated citation.ccf
|
2019-06-08 15:44:18 +02:00 |
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c7dedf49ed
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More efficient multi-state selection
|
2019-06-08 15:14:57 +02:00 |
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4c5759fe6f
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Modified README
|
2019-06-08 15:14:38 +02:00 |
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c7ef5fc8c7
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Fixed tests
|
2019-06-05 18:57:17 +02:00 |
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3c6b417ae7
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Type conversion
|
2019-06-05 18:00:04 +02:00 |
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9c028127a0
|
Updated configure
|
2019-06-05 17:48:19 +02:00 |
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ab10efa313
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-06-05 17:39:13 +02:00 |
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f36629173d
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Updated configure
|
2019-06-05 17:39:01 +02:00 |
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8a127a9bab
|
added selection_weight to fci slave
|
2019-06-05 17:34:36 +02:00 |
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8cdcd08579
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Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq
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2019-06-05 17:28:46 +02:00 |
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720a63aadf
|
Bubblewrap and libcap install scripts
|
2019-06-05 17:28:15 +02:00 |
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b71579ab43
|
Moved print_e_components
|
2019-06-05 16:17:53 +02:00 |
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7c285bddf3
|
Printing of components of energy:
|
2019-06-05 15:38:05 +02:00 |
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453cfa0b65
|
Improved weights
|
2019-06-05 15:07:36 +02:00 |
|
Emmanuel Giner LCT
|
71c186e67a
|
added gradients of the squared of the total density
|
2019-06-04 19:35:09 +02:00 |
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04ca07a540
|
Modified weighted selection for exp
|
2019-06-04 18:13:52 +02:00 |
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f514ba0acd
|
Fixed bug in deterministic variance
|
2019-06-04 18:11:50 +02:00 |
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bd9816d6e3
|
Fixed ZMQ stalling because of pseudo_sym
|
2019-06-04 18:10:56 +02:00 |
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