LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-07 14:03:37 +01:00
Code Releases Activity
1,444 Commits 30 Branches 18 Tags 79 MiB
7f653b9eee
Commit Graph

1444 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
AbdAmmar
089b9eb18a dressing multi states 2022-09-07 15:03:13 +02:00
Anthony Scemama
da9b7fb8ca Merge branch 'master' into dev
Some checks failed
continuous-integration/drone/push Build is failing
Details
2022-08-29 15:46:07 +02:00
Anthony Scemama
c8109a1f51 Fixing tests
All checks were successful
continuous-integration/drone/push Build is passing
Details
2022-08-29 15:45:09 +02:00
Anthony Scemama
8dc2e3f5ff Fixing tests 2022-08-29 15:34:48 +02:00
Anthony Scemama
d7424f50df Fixing tests 2022-08-29 15:32:36 +02:00
Anthony Scemama
058cf26ae4 Update test values 2022-08-29 15:31:05 +02:00
Anthony Scemama
0a254628e5 Update test values 2022-08-29 15:31:05 +02:00
Anthony Scemama
121799148f Fixed Dsyev failed with CSF 2022-08-29 15:21:10 +02:00
Anthony Scemama
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
Anthony Scemama
c429ed483a
Discussion list QP
Some checks failed
continuous-integration/drone/push Build is failing
Details
2022-07-04 15:20:15 +02:00
Anthony Scemama
069d673e0a Merge branch 'master' into dev
Some checks failed
continuous-integration/drone/push Build is failing
Details
2022-07-01 11:01:10 +02:00
Anthony Scemama
d2c40fc1cb Update test values 2022-07-01 11:00:04 +02:00
Anthony Scemama
a6ffaa7da1 Update test values 2022-07-01 11:00:04 +02:00
Anthony Scemama
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
Anthony Scemama
0e6ebdc5a2 Better handling of normf=1
Some checks failed
continuous-integration/drone/push Build is failing
Details
2022-06-29 15:43:35 +02:00
Anthony Scemama
b1c91c205b Better handling of normf=1 2022-06-29 15:38:03 +02:00
Anthony Scemama
f629fc993e Fix normf=1 problem with gamess conversion 2022-06-29 15:25:19 +02:00
Anthony Scemama
0407def678 dummy args in ocaml 2022-06-22 23:19:18 +02:00
Anthony Scemama
f1a9a22399 Improved truncate_wf 2022-06-18 15:54:59 +02:00
Anthony Scemama
a0949cba45 Better error handling on ocaml
Some checks failed
continuous-integration/drone/push Build is failing
Details
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
Anthony Scemama
bd719b72af
Update README.md
Some checks failed
continuous-integration/drone/push Build is failing
Details 
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
Anthony Scemama
d11b7365cb Update itermax with CSF
Some checks failed
continuous-integration/drone/push Build is failing
Details
2022-06-14 18:15:53 +02:00
Anthony Scemama
f093592124 Update guess in CISD 2022-06-14 18:10:32 +02:00
Anthony Scemama
cc7943f393 Update qp2-dependencies 2022-06-14 16:19:14 +02:00
Anthony Scemama
31572fddc3 Prepared CFG H.Psi for Vijay
Some checks failed
continuous-integration/drone/push Build is failing
Details
2022-06-10 14:28:55 +02:00
Anthony Scemama
bc8a41fc6b
Merge pull request #208 from v1j4y/csf_openshell 
CSF-CI Open-Shell debugging
 2022-06-10 13:46:11 +02:00
Anthony Scemama
389db7b4cb Fixed max memory detection 2022-06-10 12:11:08 +02:00
Anthony Scemama
cea413b00a 3-point extrapolation in tests
Some checks failed
continuous-integration/drone/push Build is failing
Details
2022-06-08 17:57:15 +02:00
Anthony Scemama
6861cea2ac Compiles with OCaml 4.13.1 2022-06-08 11:08:53 +02:00
Anthony Scemama
60c0f6216a Update tests
Some checks failed
continuous-integration/drone/push Build is failing
Details
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
v1j4y
4ccaa8f695 Open-Shell CSF: Fix bug in getbftodetfunction. 2022-06-06 13:41:29 +02:00
Anthony Scemama
727815751c DGEMM four-index transformation
Some checks failed
continuous-integration/drone/push Build is failing
Details
2022-05-25 19:35:53 +02:00
Anthony Scemama
a52a084f58 Revert "Replaces psi_det_size by N_det"
Some checks failed
continuous-integration/drone/push Build is failing
Details 
This reverts commit 6224e449ca.
 2022-05-25 13:35:45 +02:00
Anthony Scemama
28ff9d0ed9
Merge pull request #207 from Ydrnan/qp2_dev
Some checks failed
continuous-integration/drone/push Build is failing
Details 
au to Debye , update cisd
 2022-05-23 15:26:32 +02:00
ydamour
ec39cad837 cisd(q) only if n_elec >= 4 2022-05-19 11:12:39 +02:00
ydamour
7a67d69c0a au to Debye 2022-05-19 11:12:20 +02:00
Anthony Scemama
1f03a89321
Merge pull request #206 from Ydrnan/qp2_dev
Some checks failed
continuous-integration/drone/push Build is failing
Details 
update au to eV
 2022-05-19 10:54:19 +02:00
ydamour
f4512851bf provder for Ha to eV 2022-05-19 10:42:29 +02:00
ydamour
62dbf11942 update au to eV 2022-05-19 10:28:05 +02:00
Anthony Scemama
eda7ea7440 Removed docker files
Some checks failed
continuous-integration/drone/push Build is failing
Details
2022-05-16 13:48:23 +02:00