tblite_wavefunction_localization_type::localization_type Type Reference

Abstract base class for wavefunction orbital localization methods. More...

Inheritance diagram for tblite_wavefunction_localization_type::localization_type:

Public Member Functions
procedure	guess (self, coeff_occ, overlap, guess_trafo)
	Construct a pivoted projected-AO guess for the occupied-space rotation.
procedure	localize (self, mol, bas, overlap, dipole, coeff, emo, nel, accuracy, coeff_local, error)
	Localize the occupied molecular orbitals of a wavefunction.
procedure(prepare), deferred	prepare (self, mol, bas, overlap, dipole, coeff_occ, opmat, error)
	Prepare the method-specific localization problem for one spin channel.
procedure(postprocess), deferred	postprocess (self, emo_occ, trafo)
	Postprocess the optimized transformation regarding order.

Data Fields
type(jacobi_type)	optimizer
	Optimizer used to solve the localization problem.

Detailed Description

Abstract base class for wavefunction orbital localization methods.

Member Function/Subroutine Documentation

guess()

procedure tblite_wavefunction_localization_type::localization_type::guess	(	class(localization_type), intent(in)	self,
		real(wp), dimension(:, :), intent(in)	coeff_occ,
		real(wp), dimension(:, :), intent(in)	overlap,
		real(wp), dimension(:, :), intent(out)	guess_trafo )

Construct a pivoted projected-AO guess for the occupied-space rotation.

Parameters

[in]	self	Instance of the localization method
[in]	coeff_occ	Canonical occupied orbital coefficients
[in]	overlap	Overlap integrals
[out]	guess_trafo	Orthogonal occupied-space guess transformation

localize()

procedure tblite_wavefunction_localization_type::localization_type::localize	(	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,
		real(wp), dimension(:, :), intent(in)	emo,
		real(wp), dimension(:), intent(in)	nel,
		real(wp), intent(in)	accuracy,
		real(wp), dimension(:, :, :), intent(out)	coeff_local,
		type(error_type), intent(out), allocatable	error )

Localize the occupied molecular orbitals of a wavefunction.

Parameters

[in]	self	Instance of the localization method
[in]	mol	Molecular structure data
[in]	bas	Basis set information
[in]	overlap	Overlap integral
[in]	dipole	Dipole integrals with moment operator centered on last index
[in]	coeff	Canonical orbital coefficients
[in]	emo	Canonical orbital energies
[in]	nel	Number of electrons in each spin channel
[in]	accuracy	Accuracy setting of the calculation
[out]	coeff_local	Localized orbital coefficients
[out]	error	Error handling

postprocess()

procedure(postprocess), deferred tblite_wavefunction_localization_type::localization_type::postprocess ( class(localization_type), intent(in) self, real(wp), dimension(:), intent(in) emo_occ, real(wp), dimension(:, :), intent(inout) trafo )

pure virtual

Postprocess the optimized transformation regarding order.

Parameters

[in]	self	Instance of the localization method
[in]	emo_occ	Canonical occupied orbital energies
[in,out]	trafo	Occupied-space orthogonal transformation

prepare()

procedure(prepare), deferred tblite_wavefunction_localization_type::localization_type::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 )

pure virtual

Prepare the method-specific localization problem for one spin channel.

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

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

• /home/runner/work/tblite/tblite/src/tblite/wavefunction/localization/type.f90