|
|
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 |
|
Emmanuel Giner
|
e7834fa7c5
|
beginning to make work
|
2019-07-08 13:13:48 +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 |
|
Emmanuel Giner
|
53eb7f5531
|
compiles
|
2019-07-05 15:48:31 +02:00 |
|
Emmanuel Giner
|
b1c7c121b2
|
working on pert rdms
|
2019-07-05 15:39:27 +02:00 |
|
Emmanuel Giner
|
25b20651ba
|
fixed compilation bugs
|
2019-07-05 13:36:53 +02:00 |
|
Emmanuel Giner
|
fd118fcc75
|
beginning to compute perturbative rdm
|
2019-07-05 13:05:11 +02:00 |
|
Emmanuel Giner
|
62f82b03c0
|
OPENMP TWO-RDM
|
2019-07-05 10:31:02 +02:00 |
|
Emmanuel Giner
|
e3779e3c63
|
bug fixed in openmp 2 rdms
|
2019-07-04 18:04:43 +02:00 |
|
Emmanuel Giner
|
887afe97b4
|
two rdm seems to work with buffer, ready for openmp
|
2019-07-04 17:34:56 +02:00 |
|
Emmanuel Giner
|
59aaf3806d
|
the alpha/beta single work
|
2019-07-04 16:43:08 +02:00 |
|
Emmanuel Giner
|
919662ee0b
|
beginning to rewrite two_rdm
|
2019-07-04 16:16:57 +02:00 |
|
Emmanuel Giner
|
a599079240
|
Merge branch 'casscf' into dev-lct
|
2019-07-04 14:28:34 +02:00 |
|
Emmanuel Giner LCT
|
55286d7889
|
improvement in casscf with CISD, CISDTQ and so on
|
2019-07-04 00:40:02 +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 |
|
Emmanuel Giner LCT
|
c6e59030de
|
all states 2rdm work
|
2019-07-02 08:55:51 +02:00 |
|
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 |
|
