LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity
1,552 Commits 30 Branches 18 Tags 80 MiB
643375f0e4
Commit Graph

952 Commits

Author SHA1 Message Date
AbdAmmar
643375f0e4
Merge branch 'QuantumPackage:dev-stable' into dev-stable 2023-05-12 19:59:21 +02:00
Anthony Scemama
6d1cf74e09 Added NEED in trexio
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-05-12 19:58:15 +02:00
AbdAmmar
22228b868f
Merge branch 'QuantumPackage:dev-stable' into dev-stable 2023-05-12 19:48:35 +02:00
Anthony Scemama
69a76c6dba Added W_abc routines for (T) 2023-05-12 19:17:20 +02:00
Anthony Scemama
0fa576f909 Accelerated (T) 2023-05-12 17:54:11 +02:00
Anthony Scemama
a2627e7925 Introduced TREXIO in QP 2023-05-12 16:04:45 +02:00
Anthony Scemama
4959882293 Added TREXIO module 2023-05-11 22:48:48 +02:00
Anthony Scemama
01b70ffb17 Removed penalty method from TCSCF: problem with normal ordering 2023-05-11 22:45:18 +02:00
Anthony Scemama
46e3faed3c allow no basis set
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
2023-05-10 15:05:18 +02:00
Anthony Scemama
20bed4f44a Fix reversed print of minimum PT2 in extrapolations
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-05-10 12:22:56 +02:00
Anthony Scemama
0272c6489a Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-05-10 10:12:18 +02:00
Anthony Scemama
b4dfe10ef4
Merge pull request #274 from Ydrnan/dev-stable-loc-opt
Some checks failed
continuous-integration/drone/push Build is failing
Details 
Orbital localization + orbital optimization
 2023-05-09 19:38:00 +02:00
Anthony Scemama
b99254fbc5 Merge branch 'master' into dev-stable 2023-05-05 12:25:52 +02:00
Anthony Scemama
c96e7c754e mo_num -> n_core_inact_act_orb in RDMs
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
2023-05-05 12:25:37 +02:00
Anthony Scemama
0330ac6ccc 4idx transformation with cholesky 2023-05-04 15:50:40 +02:00
Anthony Scemama
5e26befc1e Merge branch 'master' into dev-stable 2023-05-04 11:56:22 +02:00
Anthony Scemama
e8782546c1 Better fix for pt2_max 2023-05-04 11:54:35 +02:00
Anthony Scemama
ba2e783e8c Fix pt2_max extra iterations 2023-05-04 11:41:58 +02:00
Anthony Scemama
bfdfb546bd Fix pt2_max extra iterations 2023-05-04 11:41:17 +02:00
Anthony Scemama
c80ebe27b8 Introducing Cholesky-decomposed SCF
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-04-28 11:39:53 +02:00
eginer
d3b76e5957 changed h_p to h
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-04-25 15:54:13 +02:00
Anthony Scemama
67902d4377 Removed print_e_conv: should be replaced by python script
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-04-24 01:36:49 +02:00
Anthony Scemama
54a88fe4ca Added JSON to fci_tc_bi 2023-04-24 01:32:05 +02:00
Anthony Scemama
918839fbf6 Added JSON in FCI_TC 2023-04-24 01:22:24 +02:00
Anthony Scemama
5fb6ed0180 Added JSON in FCI 2023-04-24 00:50:07 +02:00
Anthony Scemama
528bf20e1e Cleaning useless function
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
2023-04-21 18:10:08 +02:00
Anthony Scemama
5039bb674d Fixed need for JSON 2023-04-21 18:08:54 +02:00
Anthony Scemama
551f664166 Merge branch 'io' into dev-stable 2023-04-21 15:45:32 +02:00
Anthony Scemama
a1debf8102 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2023-04-21 15:15:40 +02:00
Anthony Scemama
94662d3da0 Introduced JSON 2023-04-21 15:11:50 +02:00
ydamour
20d057b7d1 unecessary parameter 2023-04-21 13:44:51 +02:00
ydamour
f228b0a3a4 missing program 2023-04-21 13:43:49 +02:00
Anthony Scemama
fc24491dbc Merge branch 'master' into dev-stable 2023-04-21 13:09:34 +02:00
ydamour
b71888f459 add mo optimization 2023-04-18 13:56:30 +02:00
ydamour
d6f7ec60f8 add mo localization 2023-04-18 13:22:46 +02:00
ydamour
c687569bf4 create utils trust region 2023-04-18 13:01:25 +02:00
ydamour
0325e59ebe remove old utils_trust_region 2023-04-18 11:22:04 +02:00
ydamour
79c9d91d19 missing script ccsd 2023-04-18 11:20:36 +02:00
Anthony Scemama
5b6ecfa564 Improve thread-safety
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
2023-04-17 17:03:16 +02:00
Anthony Scemama
44d8672974 OMP Critial around format_w_error
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
2023-04-17 16:24:07 +02:00
eginer
3d1c307008 canged h_p to h
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-04-14 10:56:07 +02:00
eginer
79a7782681 Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
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
3f91ed0bc7
Merge branch 'dev-stable' into dev-stable-tc-scf 2023-04-12 18:50:37 +02:00
eginer
5cfff229a1 fixed bug in S2 for TC davidson 2023-04-12 18:43:44 +02:00
eginer
accf8c28f6 added h_p in davidson diagonalization hS2
Some checks failed
continuous-integration/drone/push Build is failing
Details
2023-04-11 11:24:04 +02:00
eginer
367abb3d70 S2 OK in TC
Some checks reported errors
continuous-integration/drone/push Build was killed
Details
2023-04-10 19:37:54 +02:00
eginer
fbe8c4b60f working on S2 for TC: davidson with S2 penalty seems to work 2023-04-10 17:53:09 +02:00
eginer
042159a134 added h_p in davidson diagonalization hS2 2023-04-10 16:50:55 +02:00
eginer
f4bcf66b9b Merge branch 'dev-stable' into dev-stable-tc-scf 2023-04-10 16:13:04 +02:00