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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-23 03:53:29 +01:00
Commit Graph

77 Commits

Author SHA1 Message Date
eginer
ce042fbd78 basis set correction with cholesky works for hf 2024-05-21 12:01:28 +02:00
eginer
8eea5d7f7f fixed a bug in cholesk_ao_transp
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2024-05-15 15:41:35 +02:00
eginer
5c69a7c005 removed stupid stuffs in spher_harm
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2024-04-26 10:57:57 +02:00
eginer
c3483df9a1 Added properly the routines for the test of the Spherical Harmonics 2024-04-25 20:24:18 +02:00
eginer
e9dccd2364 added spherical harmonics 2024-04-25 19:46:26 +02:00
eginer
9abc0c996a mv tuto_plugins in local 2024-03-25 17:00:14 +01:00
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
fdd6392d57 Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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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
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2024-03-13 11:20:03 +01:00
eginer
a56488e3a8 fci_tc_bi_ortho works for multi state ninja
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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
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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
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
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2024-03-08 17:25:48 +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
72daa98fa3 introduced TODO comments in TC 2024-03-05 17:24:29 +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
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2024-02-29 18:44:51 +01:00
eginer
36bae4971d added some j for plotting 2024-02-29 18:44:40 +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
AbdAmmar
8e2d2120b0
Merge pull request #33 from QuantumPackage/dev-stable
Dev stable
2024-02-27 19:02:41 +01:00
eginer
b9932c0e77 added swaping between Left/Right MOs when large angles 2024-02-26 15:33:36 +01:00
AbdAmmar
7fc4c81485 few modif 2024-02-23 23:51:03 +01:00
AbdAmmar
fcde51ea00 small modif 2024-02-22 08:15:01 +01:00
AbdAmmar
6fa207a9fb Boys & Handy Jastrow: OK 2024-02-16 16:45:54 +01:00
Abdallah Ammar
9dc8c0653d added Boys & Handy's Jastrow 2024-02-15 20:37:56 +01:00
AbdAmmar
42fd8ec68b Merge branch 'dev-stable' of https://github.com/AbdAmmar/qp2 into dev-stable 2024-02-04 19:57:03 +01:00
AbdAmmar
da2ee20723 added 1e-term to Mu_Nu 2024-02-04 19:56:23 +01:00
AbdAmmar
824336d939
Update README.md 2024-02-04 13:30:55 +01:00
AbdAmmar
acd26fdeb0 doc for Mu_Nu 2024-02-04 13:29:10 +01:00
AbdAmmar
c9caec5f7e added Mu_Nu Jastrow 2024-02-04 13:22:26 +01:00
AbdAmmar
9e1b2f35d3 added Charge_Harmonizer for numerical integrals 2024-02-01 08:57:07 +01:00
AbdAmmar
cc334b34b7 opt in 1e-Jast & fixed bug in pseudo_inv
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2024-01-26 19:50:18 +01:00