10
0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 04:43:45 +01:00
Commit Graph

1454 Commits

Author SHA1 Message Date
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
a0949cba45 Better error handling on ocaml 2022-06-18 12:09:38 +02:00
eginer
d597033ef5 Merge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft 2022-06-17 15:04:52 +02:00
eginer
a407d7e156 added test_ueg_self_contained.irp.f 2022-06-17 15:04:32 +02:00
bd719b72af
Update README.md
New logo and European funding in readme
2022-06-16 17:15:28 +02:00
eginer
e99e976c22 added pbe_ueg_self_contained.irp.f 2022-06-15 19:39:01 +02:00
d11b7365cb Update itermax with CSF 2022-06-14 18:15:53 +02:00
f093592124 Update guess in CISD 2022-06-14 18:10:32 +02:00
cc7943f393 Update qp2-dependencies 2022-06-14 16:19:14 +02:00
31572fddc3 Prepared CFG H.Psi for Vijay 2022-06-10 14:28:55 +02:00
bc8a41fc6b
Merge pull request #208 from v1j4y/csf_openshell
CSF-CI Open-Shell debugging
2022-06-10 13:46:11 +02:00
389db7b4cb Fixed max memory detection 2022-06-10 12:11:08 +02:00
cea413b00a 3-point extrapolation in tests 2022-06-08 17:57:15 +02:00
6861cea2ac Compiles with OCaml 4.13.1 2022-06-08 11:08:53 +02:00
60c0f6216a Update tests 2022-06-08 07:48:58 +02:00
v1j4y
e06ab2fd05 Open-Shell CSF: Fix bug in convertCSFtoDetBasis. 2022-06-06 15:23:25 +02:00
v1j4y
9b8ee6dd2d Open-Shell CSF: Fix bug in build csftree. 2022-06-06 14:08:34 +02:00