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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-17 10:05:18 +02:00
Commit Graph

810 Commits

Author SHA1 Message Date
eginer
261ff40044 added test in fci_tc_bi_ortho 2023-02-08 14:02:00 +01:00
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26bdbf7193 modified cipsi_tc_bi_ortho/selection.irp.f 2023-02-08 10:55:03 +01:00
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b258a2f154 added fci_tc and cipsi_tc_bi_ortho 2023-02-07 17:28:11 +01:00
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80b66dee79 added
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2023-02-07 17:24:09 +01:00
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5bd19df0bc added tc_bi_ortho 2023-02-07 17:07:49 +01:00
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00081668f2 renamed three_body_ints in ortho_three_e_ints 2023-02-07 16:50:54 +01:00
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cc16cea1b0 cleaning in tc_scf 2023-02-07 16:45:10 +01:00
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d6ed501c91 added a proper test for tc_scf
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2023-02-07 13:43:37 +01:00
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2ec8b1f34c added missing bi_ort_ints 2023-02-07 13:27:19 +01:00
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a4bb488d64 tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
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2023-02-06 19:26:58 +01:00
eginer
ca4cdf56d5 added non_hermit_dav 2023-02-06 19:03:22 +01:00
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3a68b36515 added three_body_ints 2023-02-06 19:02:19 +01:00
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4472a6d9be non_h_ints compiles 2023-02-06 19:00:35 +01:00
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17d8197a67 added ao_many_one_e_ints/ bi_ortho_mos/ 2023-02-06 18:17:56 +01:00
d387ee549a Fix compilation with gfortran
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2022-11-01 10:21:36 +01:00
71693637b6 Fix normalization in qp_edit
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2022-09-15 18:12:27 +02:00
c8109a1f51 Fixing tests
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continuous-integration/drone/push Build is passing
2022-08-29 15:45:09 +02:00
058cf26ae4 Update test values 2022-08-29 15:31:05 +02:00
0a254628e5 Update test values 2022-08-29 15:31:05 +02:00
a1ed2282fa Adjust tests 2022-04-13 19:54:14 +02:00
8d304f19e3
Merge pull request #198 from kossoski/dev
Dev
2022-04-13 18:47:05 +02:00
3762409767 Fixed ref values for tests 2022-04-13 17:58:24 +02:00
8cbabc6494 Fixed ref values for tests 2022-04-13 13:40:04 +02:00
kossoski
62c28db6da correction 2022-04-13 13:32:14 +02:00
kossoski
69138a2d25 Hierarchy CI 2022-04-13 13:25:39 +02:00
52c460367d fix error pt2 2022-04-11 13:55:00 +02:00
e6d0835657 fix error pt2 from det already in the wf 2022-04-08 17:21:03 +02:00
bd74e84bb1
Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
2022-04-05 16:28:34 +02:00
e3e4036921 Fix psi_det_size 2022-04-05 16:15:51 +02:00
511a80e062 add excitation energies in eV 2022-03-28 20:08:35 +02:00
1dac2bd9b2
Merge pull request #192 from Ydrnan/qp2_dev
csf fix segfault
2022-03-28 16:43:32 +02:00
1a890a78df dsqrt 2022-03-25 09:32:56 +01:00
e63fa3fdd5 Fixed tooth_width=0.0 2022-03-25 09:30:43 +01:00
bda8951042 remove print 2022-03-24 16:18:51 +01:00
8a759e6a94 csf remove do while loops 2022-03-24 16:14:31 +01:00
22b28fc774 csf fix segfault 2022-03-22 10:49:39 +01:00
7da10a66cf output print dipole for n_states >= 1 + read_wf true 2022-03-16 11:42:26 +01:00
44d953b47c
Merge pull request #190 from Ydrnan/qp2_dev
dipole moments x,y,z
2022-03-16 10:26:33 +01:00
cf96b74b52 Remove debug 2022-03-16 10:26:18 +01:00
6b0162e229 dipole moments x,y,z 2022-03-15 16:25:21 +01:00
199a48c98d Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-03-10 11:41:32 +01:00
27dc0c06ae Optimize PT2 2022-03-10 00:55:23 +01:00
416ff24ff4 Fixed previous commit 2022-03-09 10:40:30 +01:00
25c50aab59 Improving PT2 2022-03-09 10:23:27 +01:00
0c8f5e5f0b Accelerating PT2 again 2022-03-08 23:43:29 +01:00
6b118362df Accelerating PT2 again 2022-03-08 23:30:13 +01:00
cef2ab8a91 Accelerated PT2 2022-03-08 11:24:17 +01:00
3d63d39df8
Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
2022-03-07 16:41:35 +01:00
12cbde2289 Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev 2022-02-23 17:56:29 +01:00
Emmanuel Giner
173ea9eab1 minor modifs in print_wf.irp.f 2022-02-15 11:02:39 +01:00