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55 lines
1.7 KiB
INI
55 lines
1.7 KiB
INI
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[localization_method]
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type: character*(32)
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doc: Method for the orbital localization. boys: Foster-Boys, pipek: Pipek-Mezey.
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interface: ezfio,provider,ocaml
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default: boys
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[localization_max_nb_iter]
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type: integer
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doc: Maximal number of iterations for the orbital localization.
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interface: ezfio,provider,ocaml
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default: 1000
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[localization_use_hessian]
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type: logical
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doc: If true, it uses the trust region algorithm with the gradient and the diagonal of the hessian. Else it computes the rotation between each pair of MOs that should be applied to maximize/minimize the localization criterion. The last option is not easy to converge.
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interface: ezfio,provider,ocaml
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default: true
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[auto_mo_class]
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type: logical
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doc: If true, set automatically the classes.
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interface: ezfio,provider,ocaml
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default: true
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[thresh_loc_max_elem_grad]
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type: double precision
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doc: Threshold for the convergence, the localization exits when the largest element in the gradient is smaller than thresh_localization_max_elem_grad.
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interface: ezfio,provider,ocaml
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default: 1.e-6
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[kick_in_mos]
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type: logical
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doc: If True, it applies a rotation of an angle angle_pre_rot between the MOs of a same mo_class before the localization.
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interface: ezfio,provider,ocaml
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default: true
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[angle_pre_rot]
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type: double precision
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doc: To define the angle for the rotation of the MOs before the localization (in rad).
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interface: ezfio,provider,ocaml
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default: 0.1
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[sort_mos_by_e]
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type: logical
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doc: If True, the MOs are sorted using the diagonal elements of the Fock matrix.
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interface: ezfio,provider,ocaml
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default: false
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[debug_hf]
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type: logical
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doc: If True, prints the HF energy before/after the different steps of the localization. Only for debugging.
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interface: ezfio,provider,ocaml
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default: false
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