v1j4y
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c1ef95cd60
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Fixed initialization in get_phase.
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2021-03-01 14:18:13 +01:00 |
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v1j4y
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67f59ba52a
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Updated conversion.
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2021-03-01 13:41:10 +01:00 |
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v1j4y
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e166d0646a
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UPdate configuration_sigma_vector.irp.f to sigma_vector.irp.f
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2021-03-01 12:50:50 +01:00 |
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v1j4y
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40a3a30ea1
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Removed deletion of domos in get_phase.
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2021-03-01 12:41:42 +01:00 |
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v1j4y
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4f5f612c5d
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Added modifs to configuration_CI_sigma_helpres.org
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2021-03-01 12:29:26 +01:00 |
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v1j4y
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f2bbbfc299
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Added my configuration_CI_sigma_helpers.org
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2021-03-01 12:28:45 +01:00 |
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399d932721
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2021-02-26 18:44:58 +01:00 |
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52701979ce
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Rewrite get_phase_qp_to_cfg
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2021-02-26 17:29:47 +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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b8b9174670
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Merge branch 'dev' into csf
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2021-02-23 01:31:43 +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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4aeb0a5f17
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Merge branch 'dev' into csf
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2021-02-22 16:31:49 +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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6d4ed55229
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-02-17 23:40:02 +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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9cce1a98e7
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bump ocaml version
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2021-02-15 13:37:33 +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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7fba897278
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Modernize openmp
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2021-02-13 16:19:48 +01:00 |
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13fa8d19b6
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Improved weights in selection
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2021-02-13 16:19:36 +01:00 |
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v1j4y
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7aa191523d
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Working on changing phase convention. #143
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2021-02-12 16:56:08 +01:00 |
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112473e242
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-02-11 18:48:05 +01:00 |
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fb07e986c9
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Improving weights
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2021-02-11 01:03:24 +01:00 |
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v1j4y
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13154e765b
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Working on fixing bugs. #143.
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2021-02-10 23:12:04 +01:00 |
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v1j4y
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6940f77618
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Working on getting singly excited CFGs. #143.
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2021-02-09 12:34:34 +01:00 |
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5f8ed8bb9d
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Merge branch 'dev' into csf
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2021-02-09 12:16:28 +01:00 |
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4654843146
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Added h_core_ri
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2021-02-09 12:16:20 +01:00 |
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b7aa6f9847
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2021-02-09 12:14:59 +01:00 |
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c97666e7d5
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Merge branch 'dev' into csf
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2021-02-09 12:11:28 +01:00 |
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1e3e94a33c
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Removed dependency of AO1 on AO2
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2021-02-09 12:02:14 +01:00 |
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v1j4y
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93a4412f0c
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Fixed bug in calculating indices for mono-CFGs. #143.
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2021-02-09 02:31:59 +01:00 |
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v1j4y
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30f099b1d7
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Added psi_config_data for recording csf idxs. #143.
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2021-02-09 00:35:14 +01:00 |
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v1j4y
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30eae477cc
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Fixed bug in prototype construction. #143.
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2021-02-08 23:52:49 +01:00 |
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v1j4y
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6c64607b56
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Changed determinant generation function for matching ordering. #143.
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2021-02-06 18:19:38 +01:00 |
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72507ae723
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Re-ordered dets in cfg
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2021-02-06 12:23:28 +01:00 |
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v1j4y
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7369ca9473
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Removed some debug printing. #143.
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2021-02-06 10:04:32 +01:00 |
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v1j4y
|
1a17f44020
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Fixed bugs in model space id conversion. #143.
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2021-02-05 09:06:54 +01:00 |
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