Prepare the localization objective to be maximized by the optimizer. More...

Public Member Functions
subroutine	prepare (self, mol, bas, overlap, dipole, coeff_occ, opmat, error)

Detailed Description

Prepare the localization objective to be maximized by the optimizer.

Constructor & Destructor Documentation

subroutine tblite_wavefunction_localization_type::prepare::prepare	(	class(localization_type), intent(in)	self,
		type(structure_type), intent(in)	mol,
		type(basis_type), intent(in)	bas,
		real(wp), dimension(:, :), intent(in)	overlap,
		real(wp), dimension(:, :, :), intent(in)	dipole,
		real(wp), dimension(:, :), intent(in)	coeff_occ,
		real(wp), dimension(:, :, :), intent(out), allocatable	opmat,
		type(error_type), intent(out), allocatable	error )

virtual

Parameters

[in]	self	Instance of the localization method
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[in]	overlap	Overlap integrals
[in]	dipole	Dipole integrals with moment operator centered on last index
[in]	coeff_occ	Guess occupied orbital coefficients
[out]	opmat	Occupied-space operator matrices whose squared diagonal is maximized
[out]	error	Error handling

The documentation for this interface was generated from the following file: