tblite_wavefunction_localization_jacobi Module Reference

Jacobi pair-rotation optimizer repeatedly rotates pairs of orbitals to maximize the sum of squared diagonal elements of the stacked operators. More...

Data Types
type	jacobi_type
	Jacobi pair-rotation optimizer. More...

Functions/Subroutines
subroutine, public	new_jacobi_optimizer (self, max_sweeps)
	Create a new Jacobi pair-rotation optimizer.

Variables
real(wp), parameter	default_accuracy = 1.0e-6_wp
	Default convergence accuracy for optimizer.

Detailed Description

Jacobi pair-rotation optimizer repeatedly rotates pairs of orbitals to maximize the sum of squared diagonal elements of the stacked operators.

Function/Subroutine Documentation

new_jacobi_optimizer()

subroutine, public tblite_wavefunction_localization_jacobi::new_jacobi_optimizer	(	type(jacobi_type), intent(out)	self,
		integer, intent(in), optional	max_sweeps )

Create a new Jacobi pair-rotation optimizer.

Parameters

[out]	self	Instance of the Jacobi optimizer
[in]	max_sweeps	Maximum number of Jacobi sweeps over all orbital pairs