2017-06-26 18:27:52 +02:00
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[do_pt2]
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2015-05-12 15:14:54 +02:00
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type: logical
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2017-06-26 18:27:52 +02:00
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doc: If true, compute the PT2
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2015-06-18 15:01:04 +02:00
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interface: ezfio,provider,ocaml
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2015-05-12 15:14:54 +02:00
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default: True
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[PT2_max]
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type: PT2_energy
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doc: The selection process stops when the largest PT2 (for all the state) is lower
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than pt2_max in absolute value
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2015-06-18 15:01:04 +02:00
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interface: ezfio,provider,ocaml
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2015-05-12 15:14:54 +02:00
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default: 0.0001
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2017-10-27 12:20:00 +02:00
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[PT2_relative_error]
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type: Normalized_float
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doc: Stop stochastic PT2 when the relative error is smaller than PT2_relative_error
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interface: ezfio,provider,ocaml
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default: 0.001
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[PT2_absolute_error]
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type: Threshold
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doc: Stop stochastic PT2 when the statistical error is smaller than PT2_absolute_error
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interface: ezfio,provider,ocaml
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default: 0.00001
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2017-04-21 22:34:25 +02:00
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[correlation_energy_ratio_max]
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type: Normalized_float
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2017-04-21 22:59:42 +02:00
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doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules)
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Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF). (E_HF) is not required.
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2017-04-21 22:34:25 +02:00
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interface: ezfio,provider,ocaml
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default: 1.00
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2016-11-10 14:24:54 +01:00
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[threshold_generators_pt2]
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type: Threshold
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doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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default: 0.999
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[threshold_selectors_pt2]
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type: Threshold
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doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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2017-04-21 23:33:35 +02:00
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default: 1.
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2016-11-10 14:24:54 +01:00
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2017-10-27 12:20:00 +02:00
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[correlation_energy_ratio_max]
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type: Normalized_float
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doc: The selection process stops at a fixed correlation ratio (useful for getting same accuracy between molecules)
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Defined as (E_CI-E_HF)/ (E_CI+PT2 - E_HF). (E_HF) is not required.
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interface: ezfio,provider,ocaml
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default: 1.00
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[threshold_generators_pt2]
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type: Threshold
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doc: Thresholds on generators (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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default: 0.999
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[threshold_selectors_pt2]
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type: Threshold
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doc: Thresholds on selectors (fraction of the norm) for final PT2 calculation
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interface: ezfio,provider,ocaml
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default: 1.
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