eginer
|
70516c8c05
|
added fci_tc_bi
|
2022-10-05 17:59:23 +02:00 |
|
eginer
|
ad0203c959
|
added tc_keywords and three_body_ints
|
2022-10-05 17:29:26 +02:00 |
|
eginer
|
57e592870c
|
added tc_bi_ortho
|
2022-10-05 17:01:27 +02:00 |
|
eginer
|
8c51af6c5a
|
added tc_scf
|
2022-10-05 16:04:49 +02:00 |
|
eginer
|
bdce53d8b1
|
added many files and did a lot of documentation for bi-ortho scf
|
2022-10-05 00:05:22 +02:00 |
|
eginer
|
b3f425f57e
|
Merge branch 'cleaning_dft' into dev-tc
|
2022-10-03 14:31:30 +02:00 |
|
eginer
|
d09e3e7308
|
minor modifs to merge
|
2022-09-30 16:22:18 +02:00 |
|
eginer
|
7c1c761ea8
|
Merge branch 'AbdAmmar-dev' into cleaning_dft
|
2022-09-30 15:27:55 +02:00 |
|
eginer
|
49acd2e2bf
|
merged with Abdallah
|
2022-09-30 15:27:43 +02:00 |
|
|
|
447807623f
|
Merge pull request #210 from QuantumPackage/cleaning_dft
Cleaning dft
|
2022-09-29 14:35:21 +02:00 |
|
|
|
2a99a0709a
|
Merge pull request #209 from QuantumPackage/dev
Dev
|
2022-09-29 14:35:01 +02:00 |
|
Abdallah Ammar
|
445ad0221f
|
Merge branch 'dev' of https://github.com/AbdAmmar/qp2 into dev
|
2022-09-29 11:35:15 +02:00 |
|
Abdallah Ammar
|
7597fe9f5b
|
prep tu git pull from olympe 2
|
2022-09-29 11:34:40 +02:00 |
|
AbdAmmar
|
09116900af
|
lr ok
|
2022-09-29 11:31:35 +02:00 |
|
|
|
34f996064e
|
Doc in qp_set_frozen_core
|
2022-09-26 18:42:06 +02:00 |
|
eginer
|
d08bb098c4
|
set to 1.e-12 the threshold_nonsym_davidson by default
|
2022-09-26 11:43:22 +02:00 |
|
eginer
|
8788e46049
|
added test in dav_non_hermit dav
|
2022-09-26 11:41:55 +02:00 |
|
|
|
14211f5c53
|
Merge branch 'master' into dev
|
2022-09-15 18:12:42 +02:00 |
|
|
|
71693637b6
|
Fix normalization in qp_edit
|
2022-09-15 18:12:27 +02:00 |
|
|
|
1727f547f7
|
Fix normalization in qp_edit
|
2022-09-15 18:12:06 +02:00 |
|
|
|
d4dc02363e
|
Introducing slowly shells in basis
|
2022-09-14 18:25:11 +02:00 |
|
eginer
|
78e7c0543a
|
added new davidson threshold
|
2022-09-12 21:19:32 +02:00 |
|
AbdAmmar
|
e1739ecd35
|
dressing excited states: ok
|
2022-09-09 10:22:59 +02:00 |
|
AbdAmmar
|
40cb9e6f35
|
NEED dav ok
|
2022-09-07 15:54:47 +02:00 |
|
AbdAmmar
|
4665357587
|
dav_general NEED ok
|
2022-09-07 15:38:07 +02:00 |
|
AbdAmmar
|
5ee1c1cb43
|
dav_general NEED ok
|
2022-09-07 15:37:39 +02:00 |
|
AbdAmmar
|
089b9eb18a
|
dressing multi states
|
2022-09-07 15:03:13 +02:00 |
|
|
|
da9b7fb8ca
|
Merge branch 'master' into dev
|
2022-08-29 15:46:07 +02:00 |
|
|
|
c8109a1f51
|
Fixing tests
|
2022-08-29 15:45:09 +02:00 |
|
|
|
8dc2e3f5ff
|
Fixing tests
|
2022-08-29 15:34:48 +02:00 |
|
|
|
d7424f50df
|
Fixing tests
|
2022-08-29 15:32:36 +02:00 |
|
|
|
058cf26ae4
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
0a254628e5
|
Update test values
|
2022-08-29 15:31:05 +02:00 |
|
|
|
121799148f
|
Fixed Dsyev failed with CSF
|
2022-08-29 15:21:10 +02:00 |
|
|
|
c7f3d2674b
|
Fix basis set
|
2022-08-01 08:44:07 +02:00 |
|
eginer
|
4f610a49d6
|
Merge branch 'dev' into cleaning_dft
|
2022-07-06 13:49:31 +02:00 |
|
Abdallah Ammar
|
d919d6ce7d
|
forked v
|
2022-07-05 01:17:43 +02:00 |
|
|
|
c429ed483a
|
Discussion list QP
|
2022-07-04 15:20:15 +02:00 |
|
|
|
069d673e0a
|
Merge branch 'master' into dev
|
2022-07-01 11:01:10 +02:00 |
|
|
|
d2c40fc1cb
|
Update test values
|
2022-07-01 11:00:04 +02:00 |
|
|
|
a6ffaa7da1
|
Update test values
|
2022-07-01 11:00:04 +02:00 |
|
|
|
099a11f2e8
|
Merge branch 'master' into dev
|
2022-07-01 10:58:45 +02:00 |
|
eginer
|
17d20c6880
|
removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0
|
2022-06-30 18:02:04 +02:00 |
|
eginer
|
25201fc4be
|
added Abdallah's non hermit davidson
|
2022-06-29 17:46:27 +02:00 |
|
eginer
|
eb4d6f254f
|
added Abdallah's non hermit davidson
|
2022-06-29 17:44:04 +02:00 |
|
|
|
0e6ebdc5a2
|
Better handling of normf=1
|
2022-06-29 15:43:35 +02:00 |
|
|
|
b1c91c205b
|
Better handling of normf=1
|
2022-06-29 15:38:03 +02:00 |
|
|
|
f629fc993e
|
Fix normf=1 problem with gamess conversion
|
2022-06-29 15:25:19 +02:00 |
|
|
|
0407def678
|
dummy args in ocaml
|
2022-06-22 23:19:18 +02:00 |
|
|
|
f1a9a22399
|
Improved truncate_wf
|
2022-06-18 15:54:59 +02:00 |
|
