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

1553 Commits

Author SHA1 Message Date
2ff4e61c9e Better parallelism in (T) 2023-05-13 21:55:00 +02:00
1c0141d9a2 Full dgemm in ccsd_t_space_orb_abc.irp.f 2023-05-13 21:25:49 +02:00
ca5857ac36 Added dgemm in ccsd_t_space_orb_abc.irp.f 2023-05-13 15:34:16 +02:00
6289508c1e Swapped indices in CCSD(T) 2023-05-13 13:54:24 +02:00
b8804f058a Moved qp_import_trexio.py 2023-05-12 21:38:01 +02:00
6d1cf74e09 Added NEED in trexio 2023-05-12 19:58:15 +02:00
85ca885418 Fixing github actions 2023-05-12 19:20:08 +02:00
69a76c6dba Added W_abc routines for (T) 2023-05-12 19:17:20 +02:00
0fa576f909 Accelerated (T) 2023-05-12 17:54:11 +02:00
3aae1dbf77 fix completion in qp set_file 2023-05-12 16:07:09 +02:00
a2627e7925 Introduced TREXIO in QP 2023-05-12 16:04:45 +02:00
4959882293 Added TREXIO module 2023-05-11 22:48:48 +02:00
01b70ffb17 Removed penalty method from TCSCF: problem with normal ordering 2023-05-11 22:45:18 +02:00
f0b71bc2b0 Add libtrexio in configure 2023-05-10 18:06:50 +02:00
46e3faed3c allow no basis set 2023-05-10 15:05:18 +02:00
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