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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 20:34:58 +01:00
Commit Graph

1475 Commits

Author SHA1 Message Date
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
v1j4y
4ccaa8f695 Open-Shell CSF: Fix bug in getbftodetfunction. 2022-06-06 13:41:29 +02:00
727815751c DGEMM four-index transformation 2022-05-25 19:35:53 +02:00
a52a084f58 Revert "Replaces psi_det_size by N_det"
This reverts commit 6224e449ca.
2022-05-25 13:35:45 +02:00
28ff9d0ed9
Merge pull request #207 from Ydrnan/qp2_dev
au to Debye , update cisd
2022-05-23 15:26:32 +02:00
ec39cad837 cisd(q) only if n_elec >= 4 2022-05-19 11:12:39 +02:00
7a67d69c0a au to Debye 2022-05-19 11:12:20 +02:00
1f03a89321
Merge pull request #206 from Ydrnan/qp2_dev
update au to eV
2022-05-19 10:54:19 +02:00
f4512851bf provder for Ha to eV 2022-05-19 10:42:29 +02:00
62dbf11942 update au to eV 2022-05-19 10:28:05 +02:00
eda7ea7440 Removed docker files 2022-05-16 13:48:23 +02:00
35627a6c22
Merge pull request #205 from Ydrnan/qp2_dev
fix bug save_wavefunction_general
2022-05-13 19:10:49 +02:00
29c0dc2e2f fix bug save_wavefunction_general 2022-05-13 18:50:54 +02:00
5c26322e86
Merge pull request #204 from Ydrnan/qp2_dev
duplication of N_det in OMP section
2022-05-13 18:17:47 +02:00
135082dd7d duplication if N_det in OMP section 2022-05-13 18:07:40 +02:00
774a1309ae Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-05-13 10:17:28 +02:00
c5d623feb6 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-05-13 10:17:18 +02:00
1f81de5bd4 Additional check in run_selection_slave 2022-05-13 10:11:21 +02:00
bcb334afd2 Changed order of tests 2022-05-13 10:11:21 +02:00
c64e92de45
Merge pull request #203 from Ydrnan/qp2_dev
another useless bitstring_to_list
2022-05-13 09:22:27 +02:00
eaf34675c2 another useless bitstring_to_list 2022-05-12 19:58:23 +02:00
6224e449ca Replaces psi_det_size by N_det 2022-05-12 14:28:25 +02:00
8a7854de57 Update drone.yml 2022-05-12 12:08:18 +02:00
687fa9472a Update drone config 2022-05-12 12:04:32 +02:00
185f3a500c Fixed tests for Drone CI 2022-05-12 11:48:40 +02:00
7df3287241 Fix bug introduced by 57527c94a2 2022-05-12 10:12:36 +02:00
aa1eb991d0
Merge pull request #202 from Ydrnan/qp2_dev
update binom_func to avoid .999...
2022-05-11 21:47:35 +02:00
e15dceaa10 new format for pt2 2022-05-11 12:59:58 +02:00
57527c94a2 update binom_func to avoid .999... 2022-05-05 17:26:41 +02:00
c7f120f35e
Merge pull request #201 from Ydrnan/qp2_dev
update i_H_j
2022-05-05 16:36:16 +02:00