mirror of
https://github.com/LCPQ/quantum_package
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19 lines
527 B
INI
19 lines
527 B
INI
[do_pt2_end]
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type: logical
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doc: If true, compute the PT2 at the end of the selection
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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
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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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[var_pt2_ratio]
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type: Normalized_float
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doc: The selection process stops when the energy ratio variational/(variational+PT2)
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is equal to var_pt2_ratio
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interface: ezfio,provider,ocaml
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default: 0.75 |