LCPQ/qp2
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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-14 00:25:17 +02:00
Code Releases Activity
1,413 Commits 33 Branches 18 Tags 75 MiB
cleaning_dft
Commit Graph

862 Commits

Author SHA1 Message Date
eginer
d09e3e7308 minor modifs to merge
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2022-09-30 16:22:18 +02:00
eginer
49acd2e2bf merged with Abdallah 2022-09-30 15:27:43 +02:00
Anthony Scemama
2a99a0709a
Merge pull request #209 from QuantumPackage/dev
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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
eginer
8788e46049 added test in dav_non_hermit dav 2022-09-26 11:41:55 +02:00
Anthony Scemama
1727f547f7 Fix normalization in qp_edit 2022-09-15 18:12:06 +02:00
Anthony Scemama
d4dc02363e Introducing slowly shells in basis 2022-09-14 18:25:11 +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
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
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
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
f1a9a22399 Improved truncate_wf 2022-06-18 15:54:59 +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
eginer
e99e976c22 added pbe_ueg_self_contained.irp.f 2022-06-15 19:39:01 +02:00
Anthony Scemama
d11b7365cb Update itermax with CSF
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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
31572fddc3 Prepared CFG H.Psi for Vijay
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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
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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
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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
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2022-05-25 19:35:53 +02:00
Anthony Scemama
a52a084f58 Revert "Replaces psi_det_size by N_det"
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This reverts commit 6224e449ca.
 2022-05-25 13:35:45 +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
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
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2022-05-16 13:48:23 +02:00
ydamour
29c0dc2e2f fix bug save_wavefunction_general 2022-05-13 18:50:54 +02:00
ydamour
135082dd7d duplication if N_det in OMP section 2022-05-13 18:07:40 +02:00
Anthony Scemama
774a1309ae Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-05-13 10:17:28 +02:00
Anthony Scemama
c5d623feb6 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-05-13 10:17:18 +02:00