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https://github.com/LCPQ/quantum_package
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35 lines
770 B
INI
35 lines
770 B
INI
[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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[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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[h0_type]
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type: Perturbation
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doc: Type of zeroth-order Hamiltonian [ EN | Barycentric ]
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interface: ezfio,provider,ocaml
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default: EN
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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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