fosterboys.f90 File Reference

Implements the Foster-Boys orbital localization method used by xTB. More...

Data Types
type	tblite_wavefunction_localization_fosterboys::fosterboys_localization_type
	Foster-Boys localization. More...

Functions/Subroutines
subroutine, public	tblite_wavefunction_localization_fosterboys::new_fosterboys_localization (self)
	Create a new Foster-Boys orbital localization method.

Detailed Description

Implements the Foster-Boys orbital localization method used by xTB.

The localization criterion follows:

S. F. Boys, "Construction of Some Molecular Orbitals to Be Approximately Invariant for Changes from One Molecule to Another", Rev. Mod. Phys. 32, 296 (1960). DOI: 10.1103/RevModPhys.32.296

J. M. Foster, S. F. Boys, "Canonical Configurational Interaction Procedure", Rev. Mod. Phys. 32, 300 (1960). DOI: 10.1103/RevModPhys.32.300

Rotates occupied orbitals of each spin channel to maximize charge centers separation.

Function/Subroutine Documentation

new_fosterboys_localization()

subroutine, public tblite_wavefunction_localization_fosterboys::new_fosterboys_localization

(

type(fosterboys_localization_type), intent(out)

self

)

Create a new Foster-Boys orbital localization method.

Parameters

[out]

self

Instance of the Foster-Boys localization method