|
|
3a6e9b7a05
|
Merge branch 'dev' into casscf
|
2019-07-24 13:19:20 +02:00 |
|
|
|
2db0173057
|
Merge branch 'master' into dev
|
2019-07-24 13:17:04 +02:00 |
|
|
|
ff3e5b2ac1
|
Force opam installation with OCaml 4.7.1
|
2019-07-24 13:05:12 +02:00 |
|
|
|
2e86462070
|
Update README.md
|
2019-07-24 12:56:45 +02:00 |
|
|
|
861aed9dd4
|
Update GITHUB.md
|
2019-07-24 12:40:05 +02:00 |
|
|
|
2f89be4ee9
|
Fixing travis
|
2019-07-24 12:33:08 +02:00 |
|
|
|
0007455846
|
Fixing travis
|
2019-07-24 10:27:39 +02:00 |
|
|
|
be6c9b533e
|
Fixing travis
|
2019-07-24 09:36:51 +02:00 |
|
|
|
c405dc99d3
|
Fixing travis
|
2019-07-24 09:07:49 +02:00 |
|
|
|
4e58fe7576
|
Typo
|
2019-07-24 08:12:22 +02:00 |
|
|
|
a8dbea61d3
|
Fixed opam installation
|
2019-07-24 08:11:17 +02:00 |
|
|
|
bf96d8c0c8
|
Renamed disk_access_nuclear_repulsion
|
2019-07-23 14:54:03 +02:00 |
|
|
|
edd2276b75
|
Fixed usleep
|
2019-07-09 17:33:44 +02:00 |
|
|
|
1120d572fa
|
Cleaning allocation of string
|
2019-07-09 17:18:05 +02:00 |
|
|
|
d9a88399d1
|
Merge branch 'master' into dev
|
2019-07-09 17:15:41 +02:00 |
|
|
|
e0b06889c8
|
Cleaning
|
2019-07-09 17:15:30 +02:00 |
|
|
|
a6c95879de
|
Merge pull request #50 from QuantumPackage/bugfix
Fix bug with deterministic PT2
|
2019-07-09 14:34:11 +02:00 |
|
|
|
3763767f77
|
Fix bug with deterministic PT2
|
2019-07-09 13:40:06 +02:00 |
|
|
|
3f69f95275
|
Optimized Hessian
|
2019-07-06 02:17:07 +02:00 |
|
|
|
970fd8837a
|
OpenMP in Hessian
|
2019-07-06 01:04:50 +02:00 |
|
|
|
a744bc30d4
|
Fast 4-idx transformation
|
2019-07-05 23:54:08 +02:00 |
|
|
|
0336738109
|
Working on fast integrals
|
2019-07-05 18:50:22 +02:00 |
|
|
|
932befb2bb
|
Properly ordered natural MOs
|
2019-07-04 00:22:44 +02:00 |
|
|
|
62ef1526a2
|
OpenMP in bielec construction
|
2019-07-03 21:48:01 +02:00 |
|
|
|
721f5a662b
|
OpenMP in 4idx
|
2019-07-03 21:38:40 +02:00 |
|
|
|
1018c686a9
|
dgemm
|
2019-07-03 20:34:09 +02:00 |
|
|
|
21dc0f5380
|
dgemm
|
2019-07-03 08:58:30 +02:00 |
|
|
|
3967b197fa
|
Biblio
|
2019-07-03 08:29:59 +02:00 |
|
|
|
0c2bf90cc5
|
DGEMM in 4-idx natorb
|
2019-07-03 01:08:48 +02:00 |
|
|
|
05df77ddb8
|
Fixed previous commit
|
2019-07-02 23:30:36 +02:00 |
|
|
|
1db247b27e
|
n_core -> n_core_inactive
|
2019-07-02 22:52:47 +02:00 |
|
|
|
e69b2d6b25
|
Cleaning in bitmasks
|
2019-07-02 13:13:40 +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 |
|
|
|
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 |
|
