2019-01-25 11:39:31 +01:00
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[threshold_davidson]
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type: Threshold
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2019-11-26 10:22:07 +01:00
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doc: Thresholds of Davidson's algorithm if threshold_davidson_from_pt2 is false.
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2019-01-25 11:39:31 +01:00
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interface: ezfio,provider,ocaml
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default: 1.e-10
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2019-11-26 10:22:07 +01:00
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[threshold_davidson_from_pt2]
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type: logical
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doc: Thresholds of Davidson's algorithm is set to E(rPT2)*threshold_davidson_from_pt2
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interface: ezfio,provider,ocaml
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2020-10-23 11:35:45 +02:00
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default: false
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2019-11-26 10:22:07 +01:00
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2019-01-25 11:39:31 +01:00
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[n_states_diag]
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type: States_number
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2019-11-18 13:21:51 +01:00
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doc: Controls the number of states to consider during the Davdison diagonalization. The number of states is n_states * n_states_diag
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2019-01-25 11:39:31 +01:00
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default: 4
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interface: ezfio,ocaml
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[davidson_sze_max]
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type: Strictly_positive_int
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doc: Number of micro-iterations before re-contracting
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2019-01-26 19:10:39 +01:00
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default: 15
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2019-01-25 11:39:31 +01:00
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interface: ezfio,provider,ocaml
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[state_following]
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type: logical
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doc: If |true|, the states are re-ordered to match the input states
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default: False
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interface: ezfio,provider,ocaml
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[disk_based_davidson]
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type: logical
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doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors if not enough RAM is available
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default: True
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interface: ezfio,provider,ocaml
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2021-06-16 09:49:53 +02:00
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[csf_based]
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type: logical
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doc: If |true|, use the CSF-based algorithm
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default: False
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interface: ezfio,provider,ocaml
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2019-01-25 11:39:31 +01:00
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[distributed_davidson]
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type: logical
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doc: If |true|, use the distributed algorithm
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default: True
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interface: ezfio,provider,ocaml
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[only_expected_s2]
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type: logical
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doc: If |true|, use filter out all vectors with bad |S^2| values
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default: True
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interface: ezfio,provider,ocaml
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2019-02-22 19:19:58 +01:00
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[n_det_max_full]
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type: Det_number_max
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doc: Maximum number of determinants where |H| is fully diagonalized
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interface: ezfio,provider,ocaml
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default: 1000
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2021-06-18 12:45:41 +02:00
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[without_diagonal]
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type: logical
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doc: If |true|, don't use denominator
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default: False
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interface: ezfio,provider,ocaml
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