mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-27 05:43:31 +01:00
55 lines
1.7 KiB
INI
55 lines
1.7 KiB
INI
|
[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
|
||
|
|
|
||
|
|
[localization_use_hessian]
|
||
|
|
type: logical
|
||
|
|
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.
|
||
|
|
interface: ezfio,provider,ocaml
|
||
|
|
default: true
|
||
|
|
|
||
|
|
[auto_mo_class]
|
||
|
|
type: logical
|
||
|
|
doc: If true, set automatically the classes.
|
||
|
|
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, it applies 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: To 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, the MOs are sorted 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
|
||
|
|
|