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eda7ea7440
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Removed docker files
continuous-integration/drone/push Build is failing
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2022-05-16 13:48:23 +02:00 |
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29c0dc2e2f
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fix bug save_wavefunction_general
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2022-05-13 18:50:54 +02:00 |
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135082dd7d
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duplication if N_det in OMP section
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2022-05-13 18:07:40 +02:00 |
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774a1309ae
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
continuous-integration/drone/push Build is failing
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2022-05-13 10:17:28 +02:00 |
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c5d623feb6
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2022-05-13 10:17:18 +02:00 |
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1f81de5bd4
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Additional check in run_selection_slave
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2022-05-13 10:11:21 +02:00 |
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bcb334afd2
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Changed order of tests
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2022-05-13 10:11:21 +02:00 |
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eaf34675c2
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another useless bitstring_to_list
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2022-05-12 19:58:23 +02:00 |
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6224e449ca
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Replaces psi_det_size by N_det
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2022-05-12 14:28:25 +02:00 |
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687fa9472a
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Update drone config
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2022-05-12 12:04:32 +02:00 |
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185f3a500c
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Fixed tests for Drone CI
continuous-integration/drone/push Build was killed
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2022-05-12 11:48:40 +02:00 |
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7df3287241
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Fix bug introduced by 57527c94a2
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2022-05-12 10:12:36 +02:00 |
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e15dceaa10
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new format for pt2
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2022-05-11 12:59:58 +02:00 |
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57527c94a2
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update binom_func to avoid .999...
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2022-05-05 17:26:41 +02:00 |
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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
continuous-integration/drone/push Build is failing
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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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c99bc33a4f
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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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a1ed2282fa
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Adjust tests
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2022-04-13 19:54:14 +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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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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52c460367d
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fix error pt2
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2022-04-11 13:55:00 +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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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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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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22b28fc774
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csf fix segfault
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2022-03-22 10:49:39 +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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