Module to prg_orthogonalize and prg_deorthogonalize any operator. More...

Functions/Subroutines
subroutine, public	prg_orthogonalize (A_bml, zmat_bml, orthoA_bml, threshold, bml_type, verbose)
	This routine performs: \( A_{ortho} = Z^{\dagger} A Z \). More...

subroutine, public	prg_deorthogonalize (orthoA_bml, zmat_bml, a_bml, threshold, bml_type, verbose)
	This routine performs: \( A = Z A_{ortho} Z^{\dagger} \). More...

Variables
integer, parameter	dp = kind(1.0d0)

Detailed Description

Module to prg_orthogonalize and prg_deorthogonalize any operator.

Typically the Hamiltonin needs to be prg_orthogonalized: \( H_{\mathrm{ortho}} = Z^{\dagger} H Z \)

Also, if the density matrix was obtained from the prg_orthogonalized Hamiltonian, it can be prg_deorthogonalized as: \( \rho = Z \rho_{\mathrm{ortho}} Z^{\dagger} \)

Function/Subroutine Documentation

◆ prg_deorthogonalize()

subroutine, public prg_nonortho_mod::prg_deorthogonalize	(	type(bml_matrix_t), intent(in)	orthoA_bml,
		type(bml_matrix_t), intent(in)	zmat_bml,
		type(bml_matrix_t), intent(inout)	a_bml,
		real(dp)	threshold,
		character(len=*)	bml_type,
		integer	verbose
	)

This routine performs: \( A = Z A_{ortho} Z^{\dagger} \).

Parameters

orthoA_bml	Matrix to be prg_deorthogonalized.
zmat_bml	Congruence transform to be used.
A_bml	Matrix resulting from the prg_deorthogonalized in bml format.
threshold	Threshold value to be used in the matrix-matrix operations.
bml_type	bml format to be used.
verbose	Verbosity level.

Definition at line 81 of file prg_nonortho_mod.F90.

◆ prg_orthogonalize()

subroutine, public prg_nonortho_mod::prg_orthogonalize	(	type(bml_matrix_t), intent(inout)	A_bml,
		type(bml_matrix_t), intent(inout)	zmat_bml,
		type(bml_matrix_t), intent(inout)	orthoA_bml,
		real(dp), intent(in)	threshold,
		character(len=*), intent(in)	bml_type,
		integer, intent(in)	verbose
	)

This routine performs: \( A_{ortho} = Z^{\dagger} A Z \).

Parameters

A_bml	Matrix to be prg_orthogonalized in bml format.
zmat_bml	Congruence transform to be used.
orthoA_bml	Matrix resulting from the orthogonalization.
threshold	Threshold value to be used in the matrix-matrix operations.
bml_type	bml format to be used.
verbose	Verbosity level.

Definition at line 35 of file prg_nonortho_mod.F90.

Variable Documentation

◆ dp

integer, parameter prg_nonortho_mod::dp = kind(1.0d0)

private

Definition at line 19 of file prg_nonortho_mod.F90.