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a07b27411a
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Merge branch 'master' into dev
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2022-01-25 22:41:01 +01:00 |
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afb2210175
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Fix error message in configure
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2022-01-25 22:40:01 +01:00 |
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8c39fffd4c
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Upgrade to resultsFile v2.3
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2021-12-20 19:05:13 +01:00 |
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b2cb796d90
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Removed debug prints
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2021-12-10 18:43:05 +01:00 |
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f2e3a12c05
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Updated constant PT2 selection
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2021-12-10 14:35:28 +01:00 |
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f1b8d55474
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Notes
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2021-12-08 01:57:16 +01:00 |
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41f9c8ea6b
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Fixed OpenMP bug in selection (slave_large)
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2021-12-08 01:47:18 +01:00 |
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dc43924aa6
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Cleaning
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2021-12-07 22:53:28 +01:00 |
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13eee57e67
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Update for TREXIOv2
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2021-12-07 19:30:32 +01:00 |
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3b3f7a7de9
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Added truncate_wf
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2021-12-05 22:45:50 +01:00 |
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fc7c8313e3
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Fixed bug in det-csf provider
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2021-12-03 15:30:31 +01:00 |
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bd6ccc6b92
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Added psi_csf_coef
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2021-12-03 14:49:17 +01:00 |
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82d1ca035e
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Removed set_max_act flags
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2021-11-29 10:43:14 +01:00 |
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4318b0a04b
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OpenMP nested merged
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2021-11-29 10:39:34 +01:00 |
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3d3751fc78
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-11-29 10:06:43 +01:00 |
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ba51208ac2
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Merge pull request #179 from Ydrnan/master
OpenMP nested
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2021-11-29 10:06:07 +01:00 |
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691d8957dc
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Changed ci_threshold into save_threshold
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2021-11-26 12:50:26 +01:00 |
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fbfcc98f41
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Added save_wavefunction_truncated(ci_threshold)
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2021-11-25 14:46:20 +01:00 |
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b16edd29e7
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fixed error
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2021-11-25 10:28:44 +01:00 |
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7fcd03b911
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comments
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2021-11-23 15:00:54 +01:00 |
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adc94fcb29
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script to automatically add the omp irpf90 flags
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2021-11-23 14:55:37 +01:00 |
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082b32b24f
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remove comments
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2021-11-23 10:33:37 +01:00 |
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c93938e443
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remove test omp compilation flag
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2021-11-19 23:53:20 +01:00 |
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991c198220
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davidson with IRPF90 flags for multiple levels omp
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2021-11-19 22:53:05 +01:00 |
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0a4aec9f5e
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script test, omp flag
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2021-11-19 22:39:59 +01:00 |
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62cb153126
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cleaner test version
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2021-11-19 12:01:37 +01:00 |
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d997b807e4
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update errror message
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2021-11-19 11:06:26 +01:00 |
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f260f62825
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update
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2021-11-19 09:58:54 +01:00 |
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612f5a5e9c
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add a test to check if omp works on multiple levels
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2021-11-19 09:57:04 +01:00 |
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243315ae7c
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TEST, file has to be removed after
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2021-11-18 14:55:17 +01:00 |
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d521bfaa6f
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test comp flags
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2021-11-18 14:54:34 +01:00 |
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c6ce316e37
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Release notes
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2021-11-18 09:26:57 +01:00 |
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3d478029e8
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test intel bug
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2021-11-18 09:20:03 +01:00 |
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924dd3a65b
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Merge pull request #178 from QuantumPackage/dev
Dev
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2021-11-18 09:10:13 +01:00 |
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14d69c1cdd
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Merge branch 'master' into dev
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2021-11-18 09:06:00 +01:00 |
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d6542e62a3
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Fix floating-point exception
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2021-11-17 09:02:26 +01:00 |
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a5fdccfb97
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Portability
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2021-11-17 00:47:36 +01:00 |
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1b6fb2e607
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More portable install script
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2021-11-16 23:35:30 +01:00 |
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7edfd4e326
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Fixed previous commit
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2021-11-16 23:12:13 +01:00 |
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b8c9836b74
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Updated f77zmq
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2021-11-16 19:22:54 +01:00 |
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b697c98e5a
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-10-12 16:01:45 +02:00 |
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fa4cb043ee
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-10-12 16:01:27 +02:00 |
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b5da98c415
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Add ao_first_of_shell for trexio
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2021-10-12 16:01:16 +02:00 |
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23e8789df6
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Update occ_num in qp_convert_output_to_ezfio
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2021-10-12 15:55:44 +02:00 |
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6f200d963d
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Merge pull request #174 from QuantumPackage/cleaning_dft
removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
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2021-09-22 17:36:58 +02:00 |
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Emmanuel Giner
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91937d5346
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removed zero in b/src/dft_utils_func/on_top_from_ueg.irp.f
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2021-09-22 17:39:06 +02:00 |
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09776dfa9e
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Merge pull request #171 from QuantumPackage/cleaning_dft
Cleaning dft
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2021-09-22 16:40:23 +02:00 |
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Emmanuel Giner
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ad420470ac
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Merge pull request #173 from QuantumPackage/dev
Dev
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2021-09-22 16:37:50 +02:00 |
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Emmanuel Giner
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eaa0764f55
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added one_e_dm_ao
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2021-09-20 14:04:09 +02:00 |
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Emmanuel Giner
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cbb8d4aa6d
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added the possibility to have a pure active space interaction
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2021-09-13 14:38:00 +02:00 |
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