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

1538 Commits

Author SHA1 Message Date
52da1de877 qp_extract_cipsi_data.py uses qp_json 2023-05-10 12:54:02 +02:00
20bed4f44a Fix reversed print of minimum PT2 in extrapolations 2023-05-10 12:22:56 +02:00
f314c5abc2 Added qp_json 2023-05-10 11:14:57 +02:00
0272c6489a Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-05-10 10:12:18 +02:00
b4dfe10ef4
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
Orbital localization + orbital optimization
2023-05-09 19:38:00 +02:00
b99254fbc5 Merge branch 'master' into dev-stable 2023-05-05 12:25:52 +02:00
c96e7c754e mo_num -> n_core_inact_act_orb in RDMs 2023-05-05 12:25:37 +02:00
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
5e26befc1e Merge branch 'master' into dev-stable 2023-05-04 11:56:22 +02:00
e8782546c1 Better fix for pt2_max 2023-05-04 11:54:35 +02:00
ba2e783e8c Fix pt2_max extra iterations 2023-05-04 11:41:58 +02:00
bfdfb546bd Fix pt2_max extra iterations 2023-05-04 11:41:17 +02:00
c80ebe27b8 Introducing Cholesky-decomposed SCF 2023-04-28 11:39:53 +02:00
eginer
d3b76e5957 changed h_p to h 2023-04-25 15:54:13 +02:00
64bfddbb00 Renamed scripts/exc_energy_error.py scripts/qp_exc_energy.py 2023-04-24 10:48:21 +02:00
67902d4377 Removed print_e_conv: should be replaced by python script 2023-04-24 01:36:49 +02:00
54a88fe4ca Added JSON to fci_tc_bi 2023-04-24 01:32:05 +02:00
918839fbf6 Added JSON in FCI_TC 2023-04-24 01:22:24 +02:00
dd5291d90d Added exc_energy_error.py 2023-04-24 01:01:31 +02:00
5fb6ed0180 Added JSON in FCI 2023-04-24 00:50:07 +02:00
528bf20e1e Cleaning useless function 2023-04-21 18:10:08 +02:00
5039bb674d Fixed need for JSON 2023-04-21 18:08:54 +02:00
551f664166 Merge branch 'io' into dev-stable 2023-04-21 15:45:32 +02:00
a1debf8102 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-04-21 15:15:40 +02:00
94662d3da0 Introduced JSON 2023-04-21 15:11:50 +02:00
20d057b7d1 unecessary parameter 2023-04-21 13:44:51 +02:00
f228b0a3a4 missing program 2023-04-21 13:43:49 +02:00
fc24491dbc Merge branch 'master' into dev-stable 2023-04-21 13:09:34 +02:00
750ec9ca00 Fix f77zmq 2023-04-19 09:31:36 +02:00
6b4bf5b601 Raise error 2023-04-18 14:41:08 +02:00
b71888f459 add mo optimization 2023-04-18 13:56:30 +02:00
d6f7ec60f8 add mo localization 2023-04-18 13:22:46 +02:00
c687569bf4 create utils trust region 2023-04-18 13:01:25 +02:00
0325e59ebe remove old utils_trust_region 2023-04-18 11:22:04 +02:00
79c9d91d19 missing script ccsd 2023-04-18 11:20:36 +02:00
5b6ecfa564 Improve thread-safety 2023-04-17 17:03:16 +02:00
44d8672974 OMP Critial around format_w_error 2023-04-17 16:24:07 +02:00
f475446d9d Improved qp command 2023-04-14 16:35:06 +02:00
9c2fee6e1c Improve extract_data 2023-04-14 12:39:17 +02:00
Emmanuel Giner
8a43a2ab27
Merge pull request #271 from QuantumPackage/dev-stable-tc-scf
canged h_p to h
2023-04-14 11:16:08 +02:00
eginer
3d1c307008 canged h_p to h 2023-04-14 10:56:07 +02:00
86ad99a753 Fix qp_extract_cipsi_data.py 2023-04-13 19:41:04 +02:00
d23227eb7e Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-04-13 19:36:45 +02:00
4c0de615fb Fix qp_extract_cipsi_data.py 2023-04-13 19:36:39 +02:00
Emmanuel Giner
da4d4a1164
Merge pull request #270 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-04-12 22:58:35 +02:00
eginer
79a7782681 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-04-12 22:44:28 +02:00
eginer
e3aadcf06c last update on davidson S2 2023-04-12 22:44:14 +02:00
Emmanuel Giner
195479047a
Merge pull request #268 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
2023-04-12 21:57:40 +02:00
Emmanuel Giner
3f91ed0bc7
Merge branch 'dev-stable' into dev-stable-tc-scf 2023-04-12 18:50:37 +02:00
eginer
378079e560 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf 2023-04-12 18:44:00 +02:00