42 lines
1.2 KiB
INI
42 lines
1.2 KiB
INI
[do_pt2]
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type: logical
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doc: If `True`, compute the |PT2| contribution
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interface: ezfio,provider,ocaml
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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 than `pt2_max` in absolute value
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interface: ezfio,provider,ocaml
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default: 0.0001
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[variance_max]
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type: Positive_float
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doc: The selection process stops when the largest variance (for all the state) is lower than `variance_max` in absolute value
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interface: ezfio,provider,ocaml
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default: 0.0
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[pt2_min_parallel_tasks]
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type: integer
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doc: Minimum number of tasks in PT2 calculation
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interface: ezfio,provider,ocaml
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default: 1
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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: 0.002
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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). Defined as :math:`(E_{CI}-E_{HF})/(E_{CI}+E_{PT2} - E_{HF})`.
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interface: ezfio,provider,ocaml
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default: 1.00
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[h0_type]
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type: character*(32)
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doc: Type of denominator in PT2. [EN | CFG | HF]
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interface: ezfio,provider,ocaml
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default: EN
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