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ezfio.cfg

This commit is contained in:
Yann Damour 2022-11-07 18:39:54 +01:00
parent cada90b675
commit 2aca8aa166

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[localization_method]
type: character*(32)
doc: Method for the orbital localization. boys : Foster-Boys, pipek : Pipek-Mezey
interface: ezfio,provider,ocaml
default: boys
[localization_max_nb_iter]
type: integer
doc: Maximal number of iterations for the orbital localization
interface: ezfio,provider,ocaml
default: 1000
[security_mo_class]
type: logical
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
interface: ezfio,provider,ocaml
default: true
[thresh_loc_max_elem_grad]
type: double precision
doc: Threshold for the convergence, the localization exits when the largest element in the gradient is smaller than thresh_localization_max_elem_grad
interface: ezfio,provider,ocaml
default: 1.e-6
[kick_in_mos]
type: logical
doc: If True, apply a rotation of an angle angle_pre_rot between the MOs of a same mo_class before the localization
interface: ezfio,provider,ocaml
default: true
[angle_pre_rot]
type: double precision
doc: Define the angle for the rotation of the MOs before the localization (in rad)
interface: ezfio,provider,ocaml
default: 0.1
[sort_mos_by_e]
type: logical
doc: If True, sorts the MOs using the diagonal elements of the Fock matrix
interface: ezfio,provider,ocaml
default: false
[debug_hf]
type: logical
doc: If True, prints the HF energy before/after the different steps of the localization. Only for debugging.
interface: ezfio,provider,ocaml
default: false