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ae5c8e381b
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Deactivated CSF in Davidson: bug in n_CSF
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2021-04-27 19:13:22 +02:00 |
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dd8ff9854a
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Removed debug print
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2021-04-27 00:37:09 +02:00 |
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e0ce8d026b
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Fixed distributed PT2
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2021-04-27 00:35:18 +02:00 |
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0459eb475a
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scanf
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2021-04-26 22:24:07 +02:00 |
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3ccdcff197
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-23 23:55:55 +02:00 |
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28a501ba17
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Removed dependency to cblas.h
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2021-04-23 23:55:32 +02:00 |
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9b32fc67ac
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Fix gfortran10 problem #153
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2021-04-19 23:57:28 +02:00 |
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848ba6bfce
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Fixed out of bound
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2021-04-17 10:38:13 +02:00 |
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484ee028da
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-04-17 02:35:23 +02:00 |
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7dd70991fe
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fixed gfortran
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2021-04-17 02:18:57 +02:00 |
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b53bfe5e4c
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Only singlets work with S2
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2021-04-17 02:15:34 +02:00 |
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7d39c58ea9
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Fixed get_phase_qp_to_cfg
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2021-04-17 02:03:31 +02:00 |
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df215c3972
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Only singlets use CSF
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2021-04-17 01:38:50 +02:00 |
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84eb08f838
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Merge pull request #152 from QuantumPackage/bugfix
Bugfix
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2021-04-17 00:11:31 +02:00 |
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83ae7ff581
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Fixed 2RDM broken in 533413277d
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2021-04-01 21:47:17 +02:00 |
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8102d43aff
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Removed internal reads in zmq
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2021-03-31 13:36:42 +02:00 |
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d7d3afacb1
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-03-31 08:50:23 +02:00 |
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697fbddde6
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Optimized get_all_spin_doubles_1
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2021-03-31 01:50:53 +02:00 |
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882d8ee350
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Improved print_energy
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2021-03-31 01:47:38 +02:00 |
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d217a6b9f1
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Optimized get_all_spin_singles
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2021-03-26 00:26:31 +01:00 |
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610304c37a
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Accelerate HF
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2021-03-22 09:25:36 +01:00 |
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1d148f84bb
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erf -> derf
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2021-03-21 21:06:41 +01:00 |
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2465b1b91d
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Comment to optimize DIIS
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2021-03-21 10:26:03 +01:00 |
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533413277d
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Simplified 2_RDM
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2021-03-14 01:14:34 +01:00 |
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8144e529f5
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Other fixes for Ubuntu 20.10
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2021-03-12 15:34:58 +01:00 |
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4c55e1ddbe
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Fixes #148
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2021-03-12 11:42:54 +01:00 |
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2a26476613
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Change in weights
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2021-03-12 11:42:15 +01:00 |
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9f26e53351
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Fixes #148
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2021-03-12 11:41:58 +01:00 |
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ee9f4516b3
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Fixing zmq bug
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2021-03-02 14:27:22 +01:00 |
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8c4e5a3b15
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HF
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2021-03-01 13:15:21 +01:00 |
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c604b34a0b
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Renormalized selection for CSF
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2021-02-26 18:43:38 +01:00 |
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1691c74539
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Fixed distributed davidson
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2021-02-26 16:28:39 +01:00 |
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3c9944225c
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Removed useless function
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2021-02-26 14:51:10 +01:00 |
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4272bb73ae
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Fixed segfaults
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2021-02-23 01:29:56 +01:00 |
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4a044b02de
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-02-22 16:31:26 +01:00 |
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871edfeae7
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update_wf_of_psi_bilinear_matrix
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2021-02-22 16:31:19 +01:00 |
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801af11f1a
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Factor 2 in RDM
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2021-02-22 13:14:31 +01:00 |
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2036cb8ed4
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Add 2-RDM defined on all MOs
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2021-02-22 12:12:30 +01:00 |
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dc670378f8
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Merge branch 'dev' into csf
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2021-02-17 23:40:21 +01:00 |
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0704eb3091
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Merge branch 'dev' into csf
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2021-02-17 23:39:22 +01:00 |
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2e463d634e
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Fix segfaults in zmq
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2021-02-17 23:38:21 +01:00 |
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832424aafa
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2021-02-17 18:06:21 +01:00 |
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f051750fd3
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Minor changes
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2021-02-17 18:05:49 +01:00 |
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f381225425
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Fixes for intel compiler
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2021-02-17 15:58:16 +01:00 |
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6c7b162ec5
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Fix calculation of mem requirements
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2021-02-17 15:49:58 +01:00 |
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875494d534
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print N_CSF
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2021-02-17 15:39:57 +01:00 |
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07bfa1cf70
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Removed orthonormalization in Davidson
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2021-02-17 15:35:10 +01:00 |
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b87e87b740
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First CSF davidson working
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2021-02-17 14:59:25 +01:00 |
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554579492b
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Added davidson without S2
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2021-02-17 00:46:58 +01:00 |
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7560e2762d
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Fix bug with dominant_cfg
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2021-02-13 16:20:03 +01:00 |
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