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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-19 19:52:20 +02:00
Commit Graph

546 Commits

Author SHA1 Message Date
ae3a4929b6 Using fast 2RDM s 2019-06-27 23:59:21 +02:00
82bbf95fea Fixed small bugs 2019-06-27 23:46:30 +02:00
92e44f53ba Fixed small bugs 2019-06-27 23:06:35 +02:00
3e38912dcb indentation 2019-06-27 22:52:32 +02:00
Emmanuel Giner
9bb66d5b3a added the RDMS 2019-06-27 18:23:28 +02:00
2ef517488c Optimized 1rdm 2019-06-26 01:43:16 +02:00
a128c20afa CASSCF works 2019-06-26 00:58:17 +02:00
5902f3231e Cleaned neworbs 2019-06-26 00:23:23 +02:00
6531181316 More cleaning 2019-06-25 19:10:50 +02:00
26be853c18 Cleaning 2019-06-25 18:53:48 +02:00
328ab2dadf All programs merged. Iterations not working 2019-06-24 17:03:27 +02:00
d29f82c080 CAS-CI and wdens merged 2019-06-24 16:42:16 +02:00
33f070ab04 CAS-CI works 2019-06-24 15:37:09 +02:00
e0ea399001 Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf 2019-06-24 15:33:12 +02:00
2f340f4841 CAS-CI with no vvvv 2019-06-24 15:32:26 +02:00
ecf8e0bb96 Biblio 2019-06-24 09:08:34 +02:00
03003690ed Documentation 2019-06-21 12:08:58 +02:00
e6eb789ab3 Dev lcpq (#49)
* Add energy components

* Fixed beta_rs

* Update do_single_excitation
2019-06-17 17:12:17 -05:00
72f920e111 Update do_single_excitation 2019-06-17 19:21:01 +02:00
Emmanuel Giner LCT
a035f42c76 modified scan 2019-06-17 11:59:19 +02:00
Emmanuel Giner LCT
5d4a51d287 Merge branch 'dev-lct' of https://github.com/QuantumPackage/qp2 into dev-lct 2019-06-17 11:37:28 +02:00
Emmanuel Giner LCT
7bb0f7d963 working on scan 2019-06-17 11:37:15 +02:00
9717223a4d Fixed beta_rs 2019-06-17 09:44:01 +02:00
5cb411d364 Add energy components 2019-06-17 09:39:05 +02:00
b28273ce8d Merge branch 'dev-lct' of github.com:QuantumPackage/qp2 into dev-lct 2019-06-15 00:46:29 +02:00
Emmanuel Giner LCT
f877b41ef5 added kinetic density 2019-06-15 00:45:51 +02:00
Emmanuel Giner LCT
35f7f7b773 added scan functional 2019-06-15 00:45:51 +02:00
191d8ff0af Added qp_tunnel 2019-06-15 00:43:09 +02:00
7cb3321152 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2019-06-15 00:42:04 +02:00
6479c294e8 Updated documentation 2019-06-15 00:29:13 +02:00
51f81843a6 Updated documentation 2019-06-15 00:20:35 +02:00
Emmanuel Giner LCT
a6bff0220f added kinetic density 2019-06-13 19:07:01 +02:00
Emmanuel Giner LCT
244b130a72 added scan functional 2019-06-13 15:58:04 +02:00
Anthony Scemama
5d6a3201fe
Merge pull request #48 from QuantumPackage/master
Merge release version
2019-06-11 11:53:47 +02:00
Anthony Scemama
2026a1d11f
Merge pull request #46 from QuantumPackage/dev-lct
Dev lct
2019-06-11 11:16:33 +02:00
da0ce1e11f Added bibtex entry 2019-06-11 10:47:03 +02:00
Emmanuel Giner LCT
c568f0b943 Merge branch 'master' into dev-lct 2019-06-08 16:40:13 +02:00
Emmanuel Giner LCT
de0802a56d Merge branch 'dev-lcpq' into dev-lct 2019-06-08 16:39:38 +02:00
Emmanuel Giner LCT
ff4f6d1c98 modifs in ec_lyp 2019-06-08 16:39:12 +02:00
Anthony Scemama
231b071d78
Merge pull request #45 from QuantumPackage/dev-lcpq
Dev lcpq
2019-06-08 16:24:33 +02:00
22ab996d00 Merge branch 'anbenali-Fix_Bug_ECP' 2019-06-08 15:52:55 +02:00
00375418e5 Merge branch 'Fix_Bug_ECP' of https://github.com/anbenali/qp2 into anbenali-Fix_Bug_ECP 2019-06-08 15:52:33 +02:00
cf4f9990bc Updated citation.ccf 2019-06-08 15:44:18 +02:00
c7dedf49ed More efficient multi-state selection 2019-06-08 15:14:57 +02:00
4c5759fe6f Modified README 2019-06-08 15:14:38 +02:00
c7ef5fc8c7 Fixed tests 2019-06-05 18:57:17 +02:00
3c6b417ae7 Type conversion 2019-06-05 18:00:04 +02:00
9c028127a0 Updated configure 2019-06-05 17:48:19 +02:00
ab10efa313 Merge branch 'dev-lcpq' of github.com:QuantumPackage/qp2 into dev-lcpq 2019-06-05 17:39:13 +02:00
f36629173d Updated configure 2019-06-05 17:39:01 +02:00