Jacobi pair-rotation optimizer. More...

Public Member Functions
procedure	optimize (self, opmat, accuracy, trafo, error)
	Optimize the orbital rotation by repeated pairwise Jacobi rotations.

Data Fields
integer	max_sweeps
	Maximum number of Jacobi sweeps over all orbital pairs.

Detailed Description

Jacobi pair-rotation optimizer.

Member Function/Subroutine Documentation

procedure tblite_wavefunction_localization_jacobi::jacobi_type::optimize	(	class(jacobi_type), intent(in)	self,
		real(wp), dimension(:, :, :), intent(inout)	opmat,
		real(wp), intent(in)	accuracy,
		real(wp), dimension(:, :), intent(inout)	trafo,
		type(error_type), intent(out), allocatable	error )

Optimize the orbital rotation by repeated pairwise Jacobi rotations.

Parameters

[in]	self	Instance of the Jacobi optimizer
[in,out]	opmat	Pair operator matrices to maximize
[in]	accuracy	Accuracy setting of the calculation
[in,out]	trafo	Accumulated orthogonal transformation the pair rotations
[out]	error	Error handling

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