9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 01:03:25 +02:00
Commit Graph

2132 Commits

Author SHA1 Message Date
df9299c661 Updated documentation 2024-03-20 16:06:44 +01:00
f3a3c3ee63 Merge branch 'master' into dev-stable 2024-03-20 15:03:37 +01:00
70a203d9e5
Merge pull request #323 from kgasperich/ormas-clean
ORMAS implementation
2024-03-20 14:55:17 +01:00
7aff1a33a9 Fixed nested parallelism in cholesky
Some checks failed
continuous-integration/drone/push Build is failing
2024-03-20 09:20:21 +01:00
1839809432 Introduced all_shells_closed 2024-03-20 09:20:11 +01:00
Kevin Gasperich
65d7ca1aa2 Merge branch 'master' into ormas-clean 2024-03-19 11:08:38 -05:00
00859876d5 Fixed read/write in qp_edit
Some checks failed
continuous-integration/drone/push Build is failing
2024-03-18 17:53:22 +01:00
a29c67a738 Implemented #322
Some checks failed
continuous-integration/drone/push Build is failing
2024-03-16 15:21:40 +01:00
fdd6392d57 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
Some checks failed
continuous-integration/drone/push Build is failing
2024-03-15 18:19:08 +01:00
0a8d57abd9 Accelerated BH Jastrow 2024-03-15 18:19:00 +01:00
eginer
a8de10987f added script_tc_jmu_h2o_gd_exc.sh 2024-03-15 17:10:22 +01:00
eginer
cb8c823a2c added script_tc_bh_h2o_gd_exc.sh in fci_tc_bi 2024-03-15 16:27:02 +01:00
eginer
cfdaf722df added the keyword to minimize tc angles at the end of TC SCF 2024-03-15 15:40:18 +01:00
eginer
88cf5d23f1 changed print_tc_wf
Some checks failed
continuous-integration/drone/push Build is failing
2024-03-13 11:20:03 +01:00
eginer
a56488e3a8 fci_tc_bi_ortho works for multi state ninja
Some checks failed
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
Some checks failed
continuous-integration/drone/push Build is failing
2024-03-12 17:38:30 +01:00
eginer
e059c9b734 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:32:46 +01:00
37588e5207 Add NEED in generators_full_tc 2024-03-12 17:32:38 +01:00
eginer
b088a78fef Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-12 17:32:05 +01:00
6b7f2411b1 Add NEED in cipsi_utils 2024-03-12 17:31:49 +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
eginer
a42c79ca34 The test works for fci_tc_bi but not for tc_bi_ortho 2024-03-12 17:09:58 +01:00
eginer
1769efddca fixed the qp_test of tc_scf 2024-03-12 16:52:53 +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
eginer
2ea789bee9 removed STUPID stop in save_tc_natorb
Some checks failed
continuous-integration/drone/push Build is failing
2024-03-08 17:25:48 +01:00
eginer
89aaf30460 removed stupid print in fci
Some checks failed
continuous-integration/drone/push Build is failing
2024-03-05 19:18:04 +01:00
eginer
ee4074b3a9 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-05 17:45:16 +01:00
Emmanuel Giner
df2d43d51c
Merge pull request #321 from AbdAmmar/dev-stable
Dev stable
2024-03-05 17:45:06 +01:00
eginer
9a9e2cc049 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable 2024-03-05 17:24:31 +01:00
eginer
72daa98fa3 introduced TODO comments in TC 2024-03-05 17:24:29 +01:00
00770d6c95 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable 2024-03-05 15:54:13 +01:00
92a3ecae45 Fix propagation of error codes in qp command 2024-03-05 15:39:57 +01:00
590463063f Adapted trexio file for full path 2024-03-05 15:37:09 +01:00
Abdallah Ammar
b0fdf35983 PROVIDING bug 2024-03-01 13:37:46 +01:00
eginer
099645e3fb Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
Some checks failed
continuous-integration/drone/push Build is failing
2024-02-29 18:44:51 +01:00
eginer
36bae4971d added some j for plotting 2024-02-29 18:44:40 +01:00
b108b69726 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
Some checks failed
continuous-integration/drone/push Build is failing
2024-02-28 18:15:32 +01:00
9927328138 Changed dummy into ghost 2024-02-28 18:15:25 +01:00
AbdAmmar
5226bb2ef4
Merge pull request #34 from QuantumPackage/dev-stable
Dev stable
2024-02-28 15:48:06 +01:00
e9463ae681 Merge branch 'dev-stable' of github.com:quantumpackage/qp2 into dev-stable 2024-02-28 15:46:48 +01:00
30096e07ea Merging TC with cipsi 2024-02-28 15:02:39 +01:00
ce43b16fc0 Fixed bug in PT2 with fast stochastic convergence 2024-02-28 14:46:23 +01:00
AbdAmmar
8e2d2120b0
Merge pull request #33 from QuantumPackage/dev-stable
Dev stable
2024-02-27 19:02:41 +01:00
eginer
1fc6b914f3 Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
Some checks failed
continuous-integration/drone/push Build is failing
2024-02-26 15:33:47 +01:00