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971436e656
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Merge branch 'master' of github.com:QuantumPackage/qp2
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2022-04-14 00:00:13 +02:00 |
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d692391b6b
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Drone CI file
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2022-04-13 23:58:55 +02:00 |
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ac0e6bc3ca
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Merge pull request #199 from QuantumPackage/dev
Dev
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2022-04-13 19:54:30 +02:00 |
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a1ed2282fa
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Adjust tests
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2022-04-13 19:54:14 +02:00 |
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662757e79f
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Merge branch 'master' into dev
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2022-04-13 19:23:15 +02:00 |
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8d304f19e3
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Merge pull request #198 from kossoski/dev
Dev
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2022-04-13 18:47:05 +02:00 |
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3762409767
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Fixed ref values for tests
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2022-04-13 17:58:24 +02:00 |
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8cbabc6494
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Fixed ref values for tests
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2022-04-13 13:40:04 +02:00 |
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kossoski
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62c28db6da
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correction
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2022-04-13 13:32:14 +02:00 |
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kossoski
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69138a2d25
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Hierarchy CI
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2022-04-13 13:25:39 +02:00 |
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e813fd04f9
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Drone
continuous-integration/drone/push Build was killed
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2022-04-12 17:29:29 +02:00 |
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57bf2e2739
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Drone
continuous-integration/drone/push Build was killed
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2022-04-12 17:25:48 +02:00 |
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c3d95a8562
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Drone
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2022-04-12 16:00:33 +02:00 |
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554af892ff
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Update drone
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2022-04-12 15:55:51 +02:00 |
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82409d3e73
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Added drone CI config
continuous-integration/drone Build was killed
continuous-integration/drone/push Build was killed
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2022-04-12 15:49:20 +02:00 |
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19185c06f4
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Add cipsi_save.sh
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2022-04-11 23:55:17 +02:00 |
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76b5fed5c1
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Merge pull request #197 from Ydrnan/qp2_dev
fix error pt2
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2022-04-11 14:21:52 +02:00 |
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52c460367d
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fix error pt2
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2022-04-11 13:55:00 +02:00 |
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c102795499
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Merge pull request #196 from Ydrnan/qp2_dev
fix error pt2 from det already in the wf
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2022-04-11 10:03:19 +02:00 |
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e6d0835657
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fix error pt2 from det already in the wf
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2022-04-08 17:21:03 +02:00 |
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bd74e84bb1
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Merge pull request #195 from Ydrnan/bugfix
Fix psi_det_size
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2022-04-05 16:28:34 +02:00 |
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e3e4036921
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Fix psi_det_size
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2022-04-05 16:15:51 +02:00 |
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5d7da0567a
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Merge pull request #194 from Ydrnan/qp2_dev
cis: add excitation energies in eV
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2022-03-28 23:27:51 +02:00 |
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511a80e062
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add excitation energies in eV
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2022-03-28 20:08:35 +02:00 |
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1dac2bd9b2
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Merge pull request #192 from Ydrnan/qp2_dev
csf fix segfault
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2022-03-28 16:43:32 +02:00 |
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1a890a78df
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dsqrt
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2022-03-25 09:32:56 +01:00 |
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e63fa3fdd5
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Fixed tooth_width=0.0
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2022-03-25 09:30:43 +01:00 |
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bda8951042
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remove print
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2022-03-24 16:18:51 +01:00 |
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8a759e6a94
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csf remove do while loops
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2022-03-24 16:14:31 +01:00 |
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22b28fc774
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csf fix segfault
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2022-03-22 10:49:39 +01:00 |
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b70ae8dc58
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Merge pull request #191 from Ydrnan/qp2_dev
output print dipole for n_states >= 1 + read_wf true
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2022-03-16 13:42:42 +01:00 |
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7da10a66cf
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output print dipole for n_states >= 1 + read_wf true
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2022-03-16 11:42:26 +01:00 |
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44d953b47c
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Merge pull request #190 from Ydrnan/qp2_dev
dipole moments x,y,z
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2022-03-16 10:26:33 +01:00 |
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cf96b74b52
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Remove debug
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2022-03-16 10:26:18 +01:00 |
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6b0162e229
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dipole moments x,y,z
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2022-03-15 16:25:21 +01:00 |
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199a48c98d
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-03-10 11:41:32 +01:00 |
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27dc0c06ae
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Optimize PT2
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2022-03-10 00:55:23 +01:00 |
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416ff24ff4
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Fixed previous commit
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2022-03-09 10:40:30 +01:00 |
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25c50aab59
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Improving PT2
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2022-03-09 10:23:27 +01:00 |
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0c8f5e5f0b
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Accelerating PT2 again
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2022-03-08 23:43:29 +01:00 |
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6b118362df
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Accelerating PT2 again
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2022-03-08 23:30:13 +01:00 |
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cef2ab8a91
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Accelerated PT2
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2022-03-08 11:24:17 +01:00 |
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3d63d39df8
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Merge pull request #189 from QuantumPackage/cleaning_dft
frozen core unset
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2022-03-07 16:41:35 +01:00 |
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eginer
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980b48d906
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added the possibility to unset frozen core orbitals
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2022-03-07 16:36:35 +01:00 |
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f1cb9b79a4
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Merge olympe:qp2 into dev
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2022-03-05 15:31:49 +01:00 |
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789dacb6af
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Merge branch 'dev' of https://github.com/QuantumPackage/qp2 into dev
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2022-03-05 15:31:21 +01:00 |
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39c00dd990
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Better sorting in spindeterminants
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2022-03-05 15:31:16 +01:00 |
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12cbde2289
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-02-23 17:56:29 +01:00 |
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Emmanuel Giner
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173ea9eab1
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minor modifs in print_wf.irp.f
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2022-02-15 11:02:39 +01:00 |
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95638079d7
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Merge pull request #188 from v1j4y/n_csf_fix
Trying to fix n_CSF
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2022-02-08 00:03:21 +01:00 |
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