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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d750915fcf
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Merge branch 'dev' into csf
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2021-01-30 00:31:01 +01:00 |
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3fec30e4d8
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Fixed zmq
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2021-01-30 00:30:44 +01:00 |
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3274c9a4af
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Fixed configurations.irp.f
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2021-01-30 00:29:07 +01:00 |
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92d61f55dd
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2021-01-30 00:19:23 +01:00 |
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v1j4y
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d3c300483a
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Now ApqIJcontainer seems to be set up.
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2021-01-29 23:49:12 +01:00 |
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fd56a890b4
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2021-01-28 21:11:33 +01:00 |
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v1j4y
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a8424c6d3b
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Added provider for getting the #143.
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2021-01-28 21:10:45 +01:00 |
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3c27c6b9c5
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Merge branch 'csf' of github.com:QuantumPackage/qp2 into csf
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2021-01-28 21:10:41 +01:00 |
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v1j4y
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1a896cf005
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Added provider for getting the dimensions of AIJpq tensor #143.
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2021-01-28 20:20:25 +01:00 |
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v1j4y
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0f9c1e6cb3
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Working on building the prototype matrix AIJpq #143.
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2021-01-28 02:14:59 +01:00 |
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3d6a75ca42
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Fixed comment
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2021-01-25 22:55:27 +01:00 |
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46ce8a3c17
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Fixed doc
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2021-01-25 22:54:59 +01:00 |
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f58e9c0127
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Merge dev
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2021-01-25 22:51:22 +01:00 |
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2785a7f4cd
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cfg->det
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2021-01-25 22:47:43 +01:00 |
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091bc0e13c
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Merge branch 'dev' into csf
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2021-01-25 18:41:48 +01:00 |
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df6d2a73a4
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Merge
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2021-01-25 18:41:41 +01:00 |
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b21088af52
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Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
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2021-01-25 10:25:15 +01:00 |
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6e1c626f7e
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Fixed travis scripts
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2021-01-25 10:24:49 +01:00 |
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0ffc173b0b
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Fixed 2rdm compilation
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2021-01-25 10:21:25 +01:00 |
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7fa1637b91
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Changed banned
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2021-01-24 23:09:37 +01:00 |
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6553b53d1d
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Restore Davidson task size
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2021-01-24 11:30:49 +01:00 |
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a441497098
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d-16 threshold
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2021-01-21 23:28:52 +01:00 |
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9ea755c757
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Binary search in det to configuration
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2021-01-21 22:28:13 +01:00 |
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7e4d08f51f
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Update Davidson parameters
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2021-01-21 11:03:19 +01:00 |
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0c3c5fd926
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Davidson optimization
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2021-01-21 10:52:33 +01:00 |
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340f7076c1
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Removed += in selection
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2021-01-21 10:00:53 +01:00 |
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362dd42ddc
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Increased task size in Davidson
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2021-01-20 13:17:35 +01:00 |
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de43df3173
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Save wf after selection
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2021-01-20 12:35:15 +01:00 |
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Emmanuel Giner
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f630a0aa4f
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erge branch 'cleaning_dft' of https://github.com/QuantumPackage/qp2 into cleaning_dft
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2021-01-19 19:04:09 +01:00 |
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bpradines
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acd9192aa4
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fixed bug in weird dependence of mu(r)
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2021-01-19 19:01:52 +01:00 |
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ec9b50373a
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RELEASE_NOTES
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2021-01-19 18:29:27 +01:00 |
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8059bf2745
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Added save_wf_after_selection keyword
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2021-01-19 18:28:00 +01:00 |
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6a10d02c19
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Singly excited cfg
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2021-01-15 00:07:59 +01:00 |
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23f3850904
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Added do_single_excitation_cfg, single-exc wrt cfg
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2021-01-14 23:30:13 +01:00 |
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bac477cf39
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Added debug_cfg
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2021-01-14 23:28:37 +01:00 |
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07ceaa4eae
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Merge branch 'dev' into csf
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2021-01-14 22:50:58 +01:00 |
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bpradines
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e5da77577f
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removed stupid dependency on the AO integrals in basis_correction
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2021-01-14 11:05:03 +01:00 |
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76b10b9bf2
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WIP
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2021-01-12 14:23:33 +01:00 |
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