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abac06299c
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update i_H_j
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2022-05-05 16:22:44 +02:00 |
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be6c230f52
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Accelerated PT2 by removing sort
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2022-05-01 21:42:20 +02:00 |
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f168b885db
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Removed IPP dependency with intel using C quicksort
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2022-05-01 14:43:21 +02:00 |
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7cd6b13805
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C quicksort
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2022-05-01 14:27:16 +02:00 |
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57b47807fa
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Added CIS_read
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2022-04-21 14:27:36 +02:00 |
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1d5f8400aa
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Update test values
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2022-04-21 13:42:10 +02:00 |
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644aa334dc
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Update test values
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2022-04-21 13:39:01 +02:00 |
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1453c461d7
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Merge branch 'master' into dev
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2022-04-19 10:13:47 +02:00 |
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790b2d5f3f
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Drone CI
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2022-04-19 10:13:38 +02:00 |
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2c7ece82fe
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-04-19 10:09:42 +02:00 |
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057fe8185b
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Drone CI
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2022-04-19 10:09:22 +02:00 |
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aed545f02c
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Merge branch 'master' of github.com:QuantumPackage/qp2
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2022-04-19 10:05:53 +02:00 |
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1c4e1e1eeb
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2022-04-19 10:04:39 +02:00 |
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Merge branch 'master' into dev
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2022-04-14 01:15:32 +02:00 |
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75dca5f9b5
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Update droneCI
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2022-04-14 01:15:21 +02:00 |
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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
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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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c3d95a8562
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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
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2022-04-12 15:49:20 +02:00 |
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d8cc3b6840
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-04-12 14:14:43 +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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Emmanuel Giner
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a99cfc82aa
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Merge pull request #193 from QuantumPackage/dev
Dev
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2022-03-28 23:46:42 +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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900e010395
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Merge branch 'dev' into cleaning_dft
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2022-03-28 16:49:04 +02:00 |
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eginer
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db08b90945
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added save_wf_unormalized
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2022-03-28 16:48:24 +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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1274efa367
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-03-25 15:29:32 +01:00 |
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10446b66bd
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Minor change
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2022-03-25 15:29:28 +01:00 |
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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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