Emmanuel Giner LCT
|
7df2c2a20c
|
trying to do stuffs in multi state rdms
|
2019-07-01 18:30:23 +02:00 |
|
Emmanuel Giner LCT
|
39da8cad5b
|
renamed two-rdm for explicit separation between all states and state average
|
2019-07-01 17:49:31 +02:00 |
|
Emmanuel Giner LCT
|
18ef6ab116
|
adding all states routines properly
|
2019-07-01 17:33:11 +02:00 |
|
|
|
e42a4d8fc5
|
Minor changes
|
2019-07-01 17:20:09 +02:00 |
|
|
|
cfaa8be875
|
Merge branch 'casscf' of github.com:QuantumPackage/qp2 into casscf
|
2019-07-01 16:31:54 +02:00 |
|
Emmanuel Giner LCT
|
3abbef9364
|
Merge remote-tracking branch 'origin/casscf' into dev-lct
|
2019-07-01 15:32:50 +02:00 |
|
Emmanuel Giner LCT
|
81e9590f86
|
added some missing files
|
2019-07-01 15:30:40 +02:00 |
|
|
|
d9b9190c06
|
Merge branch 'dev' into casscf
|
2019-07-01 12:15:23 +02:00 |
|
|
|
4f7eefccfd
|
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
|
2019-07-01 12:15:04 +02:00 |
|
|
|
2794b889d5
|
Fixed travis
|
2019-07-01 12:14:52 +02:00 |
|
Emmanuel Giner
|
3c9728be99
|
comments
|
2019-06-29 17:34:20 +02:00 |
|
Emmanuel Giner
|
57eabff675
|
added documentation for the two-rdm
|
2019-06-29 17:29:32 +02:00 |
|
Emmanuel Giner
|
78fe995f55
|
getting there with active orbitals
|
2019-06-28 20:45:07 +02:00 |
|
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 |
|
