bpradines
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d6d8b0586c
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added basis_correction/print_su_pbe_ot.irp.f
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2021-02-26 10:18:42 +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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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
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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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v1j4y
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d1dbe58010
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Fixed bug in generate connected Is. #143.
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2021-02-02 20:20:16 +01:00 |
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v1j4y
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1117aa454f
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Almost donw with blas. #143.
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2021-02-01 21:19:06 +01:00 |
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347889d2fb
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IBSET integer 8 in org file
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2021-02-01 20:50:46 +01:00 |
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v1j4y
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0e50ff9149
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Added function to get # of SOMOs. #143
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2021-02-01 18:08:30 +01:00 |
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081f8a67ab
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types
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2021-02-01 17:30:56 +01:00 |
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9a5458cc3f
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XOR->IEOR
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2021-02-01 17:04:09 +01:00 |
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v1j4y
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b6c4e14ad4
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Added function for connected Is #143.
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2021-02-01 16:52:40 +01:00 |
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v1j4y
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e8f5ad4107
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Generator for mono |\alpha> CFGs #143.
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2021-02-01 14:54:11 +01:00 |
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v1j4y
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e9b3f0527e
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Added a function to get all single excitation on cfg and identify the type #143.
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2021-02-01 08:53:24 +01:00 |
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v1j4y
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210dfd3034
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Added a function to perform a single excitation on cfg and identify the type #143.
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2021-01-31 21:59:49 +01:00 |
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v1j4y
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1a8dc02b5a
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Added a function to perform a single excitation on cfg and identify the type.
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2021-01-31 21:58:33 +01:00 |
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