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ezfio.cfg
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src/mo_localization/EZFIO.cfg
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48
src/mo_localization/EZFIO.cfg
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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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[security_mo_class]
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type: logical
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doc: If true, call abort if the number of active orbital or the number of core + active orbitals is equal to the number of molecular orbitals, else uses the actual mo_class. It is a security if you forget to set the mo_class before the localization
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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, apply 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: 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, sorts the MOs 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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