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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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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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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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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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|
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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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v1j4y
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d3c300483a
|
Now ApqIJcontainer seems to be set up.
|
2021-01-29 23:49:12 +01:00 |
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v1j4y
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a8424c6d3b
|
Added provider for getting the #143.
|
2021-01-28 21:10:45 +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
|
Working on building the prototype matrix AIJpq #143.
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2021-01-28 02:14:59 +01:00 |
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46ce8a3c17
|
Fixed doc
|
2021-01-25 22:54:59 +01:00 |
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f58e9c0127
|
Merge dev
|
2021-01-25 22:51:22 +01:00 |
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2785a7f4cd
|
cfg->det
|
2021-01-25 22:47:43 +01:00 |
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091bc0e13c
|
Merge branch 'dev' into csf
|
2021-01-25 18:41:48 +01:00 |
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df6d2a73a4
|
Merge
|
2021-01-25 18:41:41 +01:00 |
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6553b53d1d
|
Restore Davidson task size
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2021-01-24 11:30:49 +01:00 |
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9ea755c757
|
Binary search in det to configuration
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2021-01-21 22:28:13 +01:00 |
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6a10d02c19
|
Singly excited cfg
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2021-01-15 00:07:59 +01:00 |
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23f3850904
|
Added do_single_excitation_cfg, single-exc wrt cfg
|
2021-01-14 23:30:13 +01:00 |
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bac477cf39
|
Added debug_cfg
|
2021-01-14 23:28:37 +01:00 |
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db8c0a33c5
|
Merge branch 'dev' into csf
|
2020-12-23 02:48:52 +01:00 |
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6d33e6ce81
|
Moved selection_weight
|
2020-12-23 02:46:27 +01:00 |
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fa2102c8d7
|
Moved selection_weight
|
2020-12-23 02:44:28 +01:00 |
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239ba03231
|
Fixed multi-state exc_max
|
2020-12-22 01:36:04 +01:00 |
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a982b0d196
|
Global Replacement of 'occupation pattern' with 'configuration'
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2020-12-22 00:55:14 +01:00 |
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23a96f54ac
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Multi-state Exc_max
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2020-12-22 00:27:09 +01:00 |
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e614511261
|
Sort CFG by seniority
|
2020-12-16 01:50:02 +01:00 |
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c413f07691
|
Minor changes
|
2020-12-15 23:46:19 +01:00 |
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3713ca46ad
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Global Replacement of 'occupation pattern' with 'configuration'
|
2020-12-08 18:44:53 +01:00 |
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50bc1b0d3c
|
Set zeros in CIS wave functions
|
2020-11-11 01:27:33 +01:00 |
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6c930b70f5
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Added restoration of symmetry
|
2020-11-11 01:12:52 +01:00 |
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fd7825ea74
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Changed default weight_selection to 1
|
2020-09-03 16:16:16 +02:00 |
|
Kevin Gasperich
|
233f9d8f28
|
remove shift by S_z2_Sz (now included in diag_S_mat_elem)
|
2020-08-21 12:42:08 -05:00 |
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