|
|
1a708bcb81
|
Merge branch 'dev' into good-dev-tc
|
2022-11-19 15:26:05 +01:00 |
|
|
|
0f6572bde1
|
mat to vec index
|
2022-11-08 15:34:10 +01:00 |
|
Abdallah Ammar
|
d919d6ce7d
|
forked v
|
2022-07-05 01:17:43 +02:00 |
|
Emmanuel Giner
|
9d0e7c7034
|
moved a subroutine from determinant to bitmask
|
2021-12-17 18:15:47 +01:00 |
|
|
|
b636fbfee9
|
Merge pull request #164 from QuantumPackage/cleaning_dft
fixed 2 rdms
|
2021-06-11 16:31:05 +02:00 |
|
|
|
65e124380a
|
Fix bug with non-continuous active MOs and deleted
|
2021-06-01 11:33:39 +02:00 |
|
Emmanuel Giner
|
96b9884017
|
added some orbitals freezing in scf utils
|
2021-05-10 01:31:34 +02:00 |
|
Emmanuel Giner
|
4a6f7a3a92
|
added some stuffs for foboscf
|
2021-04-08 20:37:17 +02:00 |
|
|
|
bac477cf39
|
Added debug_cfg
|
2021-01-14 23:28:37 +01:00 |
|
Emmanuel Giner
|
25102d79a3
|
fixed a bug in two_rdm, added the possibility to Write/Read the all_states active 2 rdm
|
2020-04-02 14:22:01 +02:00 |
|
Emmanuel Giner
|
063720a6b7
|
Merge remote-tracking branch 'origin/dev' into cleaning_dft
|
2020-03-30 18:34:03 +02:00 |
|
Emmanuel Giner
|
8f7e7ff264
|
bug in CASSCF
|
2020-03-25 16:01:20 +01:00 |
|
Emmanuel Giner
|
bd51efc011
|
added all_but_del_orb in a clean way
|
2020-03-24 12:01:21 +01:00 |
|
|
|
46d61b4117
|
Added imaginary EZFIO arrays for one-e
|
2019-12-02 18:18:30 +01:00 |
|
Emmanuel Giner LCT
|
9ba571a910
|
removed generators bitmaks, and casscf with not continuous orbital windows is working
|
2019-10-24 19:02:42 +02:00 |
|
Emmanuel Giner LCT
|
40239f100c
|
Merge alors
|
2019-10-24 13:56:53 +02:00 |
|
eginer
|
4c69e8fd00
|
modified core_inact dimension
|
2019-10-22 19:01:31 +02:00 |
|
|
|
af01bbe2d5
|
Merge branch 'dev-lct' into master
|
2019-10-21 15:06:09 +02:00 |
|
|
|
4a5806a642
|
Comments
|
2019-08-26 23:12:31 +02:00 |
|
Emmanuel Giner
|
887afe97b4
|
two rdm seems to work with buffer, ready for openmp
|
2019-07-04 17:34:56 +02:00 |
|
|
|
05df77ddb8
|
Fixed previous commit
|
2019-07-02 23:30:36 +02:00 |
|
|
|
e69b2d6b25
|
Cleaning in bitmasks
|
2019-07-02 13:13:40 +02:00 |
|
Emmanuel Giner
|
78fe995f55
|
getting there with active orbitals
|
2019-06-28 20:45:07 +02:00 |
|
|
|
82bbf95fea
|
Fixed small bugs
|
2019-06-27 23:46:30 +02:00 |
|
Emmanuel Giner LCT
|
7e679b11b1
|
modified core_inact_act_virt.irp.f
|
2019-05-10 16:00:04 +02:00 |
|
Emmanuel Giner LCT
|
cc578279e7
|
added rotate mos
|
2019-05-09 23:58:36 +02:00 |
|
|
|
24d9745056
|
Initial commit
|
2019-01-25 11:39:31 +01:00 |
|
