mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 22:03:51 +01:00
46 lines
943 B
INI
46 lines
943 B
INI
[lambda_type]
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type: Positive_int
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doc: lambda type
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interface: ezfio,provider,ocaml
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default: 0
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[energy]
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type: double precision
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doc: Calculated energy
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interface: ezfio
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[energy_pt2]
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type: double precision
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doc: Calculated energy with PT2 contribution
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interface: ezfio
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[perturbative_triples]
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type: logical
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doc: Compute perturbative contribution of the Triples
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interface: ezfio,provider,ocaml
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default: true
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[energy]
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type: double precision
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doc: Calculated energy
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interface: ezfio
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[thresh_dressed_ci]
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type: Threshold
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doc: Threshold on the convergence of the dressed CI energy
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interface: ezfio,provider,ocaml
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default: 1.e-5
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[n_it_max_dressed_ci]
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type: Strictly_positive_int
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doc: Maximum number of dressed CI iterations
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interface: ezfio,provider,ocaml
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default: 30
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[dress_relative_error]
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type: Normalized_float
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doc: Stop stochastic dressing when the relative error is smaller than PT2_relative_error
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interface: ezfio,provider,ocaml
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default: 0.01
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