jacobi.f90 File Reference

Implements the Jacobi pair-rotation orbital-rotation optimizer. More...

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

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

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

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

Detailed Description

Implements the Jacobi pair-rotation orbital-rotation optimizer.