eginer
|
974a4977ac
|
starting jpsiking
|
2024-09-08 18:45:15 +02:00 |
|
eginer
|
31028f8979
|
fixed some weird dependencies in TC, introduced an AO cholesky 2e function
|
2024-07-16 17:44:48 +02:00 |
|
eginer
|
a38bf00975
|
updated default keywords in tc_keywords and ao_twoe_e_ints
|
2024-05-08 17:26:48 +02:00 |
|
eginer
|
42fdb3c435
|
it works with new routines for pt2 tc
|
2024-05-07 21:00:19 +02:00 |
|
eginer
|
18fd70f1b8
|
added get_d1_transp.irp.f
|
2024-05-07 20:18:24 +02:00 |
|
eginer
|
b7787f5e6d
|
trying to speed up the PT2 in TC by transposing the array of tc integrals
|
2024-05-07 19:43:05 +02:00 |
|
eginer
|
17ae4d8fe2
|
added tc_progs
|
2024-05-07 18:27:09 +02:00 |
|
eginer
|
64523de3ae
|
minor modifs in cipsi_tc_bi_ortho/selection.irp.f
|
2024-03-22 18:33:17 +01:00 |
|
|
|
f3a3c3ee63
|
Merge branch 'master' into dev-stable
|
2024-03-20 15:03:37 +01:00 |
|
Kevin Gasperich
|
65d7ca1aa2
|
Merge branch 'master' into ormas-clean
|
2024-03-19 11:08:38 -05:00 |
|
eginer
|
a56488e3a8
|
fci_tc_bi_ortho works for multi state ninja
continuous-integration/drone/push Build is failing
|
2024-03-12 18:23:09 +01:00 |
|
eginer
|
fdc418d72a
|
fixed print in TC
|
2024-03-12 17:45:50 +01:00 |
|
eginer
|
28912ce5ca
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:38:38 +01:00 |
|
|
|
0618372b29
|
Commented out select_singles in TC
continuous-integration/drone/push Build is failing
|
2024-03-12 17:38:30 +01:00 |
|
eginer
|
fee83210a7
|
Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
|
2024-03-12 17:29:44 +01:00 |
|
|
|
f816773102
|
Refactor CIPSI / TC-CIPSI
|
2024-03-12 17:27:43 +01:00 |
|
|
|
9a15fecd6a
|
Merging CIPSI and TC-CIPSI
|
2024-03-12 16:42:08 +01:00 |
|
|
|
0ef067337d
|
Introducing cipsi_utils for CIPSI and TC-CIPSI
|
2024-03-12 16:37:52 +01:00 |
|
eginer
|
6e35f8f8f8
|
fixed n_states > 1 for TC
|
2024-03-12 15:30:52 +01:00 |
|
eginer
|
9175fb21c9
|
modifs in json and diagonalize_ci for fci tc bi
|
2024-03-12 14:05:38 +01:00 |
|
|
|
30096e07ea
|
Merging TC with cipsi
|
2024-02-28 15:02:39 +01:00 |
|
|
|
b95c8142a5
|
Moved many modules in plugins/local for quicker installation
|
2023-11-07 10:27:34 +01:00 |
|
