eginer
|
de7e1f7095
|
added test for energy
|
2019-06-28 16:51:16 +02:00 |
|
eginer
|
c90c49b56c
|
beginning to do it directly in physicist
|
2019-06-28 15:55:32 +02:00 |
|
eginer
|
e9724fa8c7
|
beginning to work on general routine for 2rdm
|
2019-06-28 15:17:04 +02:00 |
|
|
|
4445ac6c60
|
Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
|
2019-06-28 01:16:12 +02:00 |
|
|
|
d742bdd655
|
Cleaning
|
2019-06-28 00:06:51 +02:00 |
|
|
|
a4d2e39978
|
Minor fix
|
2019-06-28 00:04:12 +02:00 |
|
|
|
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 |
|
