|
|
e5825418a5
|
Merge branch 'dev' into dev-lct
|
2019-07-26 12:41:16 +02:00 |
|
|
|
c34808d05c
|
Merge branch 'dev' into dev-lcpq
|
2019-07-26 12:41:10 +02:00 |
|
|
|
e498c21268
|
Merge branch 'master' into dev
|
2019-07-26 12:40:59 +02:00 |
|
|
|
faaba29eb7
|
Fix rm opam_installer.sh (#53)
* Changed native into SSE4.2 in gfortran.cfg
* Fixed rm opam_installer
|
2019-07-26 12:39:58 +02:00 |
|
|
|
dedd2b9087
|
Fixed rm opam_installer
|
2019-07-26 12:38:34 +02:00 |
|
|
|
b483783c13
|
Changed native into SSE4.2 in gfortran.cfg
|
2019-07-24 13:22:40 +02:00 |
|
|
|
3a6e9b7a05
|
Merge branch 'dev' into casscf
|
2019-07-24 13:19:20 +02:00 |
|
|
|
d8e28e4106
|
Merge branch 'dev' into dev-lct
|
2019-07-24 13:18:47 +02:00 |
|
|
|
133a05c683
|
Merge branch 'dev' into dev-lcpq
|
2019-07-24 13:18:23 +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 |
|
Emmanuel Giner LCT
|
dfd5f25af7
|
put the openmp 2rdm
|
2019-07-16 19:51:53 +02:00 |
|
Emmanuel Giner LCT
|
33b38b5d78
|
fixed generators problem for cisd in casscf
|
2019-07-15 15:47:48 +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 |
|
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 |
|
