prg_initmatrices_mod Module Reference

Initialization module. More...

Functions/Subroutines
subroutine, public	prg_init_hsmat (ham_bml, over_bml, bml_type, mdim, norb)
	Initialize Hamiltonian and Overlap Matrix. More...
subroutine, public	prg_init_pzmat (rho_bml, zmat_bml, bml_type, mdim, norb)
	Initialize Density matrix and Inverse square root Overlap. More...
subroutine, public	prg_init_ortho (orthoh_bml, orthop_bml, bml_type, mdim, norb)
	Initialize The orthogonal versions of Hamiltonian and Density Matrix. More...

Variables
integer, parameter	dp = kind(1.0d0)

Detailed Description

Initialization module.

Routines in this module are used to initialize several matrices that will be used in the code.

Function/Subroutine Documentation

prg_init_hsmat()

subroutine, public prg_initmatrices_mod::prg_init_hsmat	(	type(bml_matrix_t), intent(inout)	ham_bml,
		type(bml_matrix_t), intent(inout)	over_bml,
		character(20)	bml_type,
		integer, intent(inout)	mdim,
		integer, intent(in)	norb
	)

Initialize Hamiltonian and Overlap Matrix.

Allocation of the Hamiltonian and Overlap matrix into bml formats.

Parameters

ham_bml	Hamiltonian in bml format.
over_bml	Overlap in bml format.
threshold	Threshold value for matrix elements.
mdim	Max nonzero elements per row for every row see [1] .
norb	Total number of orbitals.

Definition at line 28 of file prg_initmatrices_mod.F90.

prg_init_ortho()

subroutine, public prg_initmatrices_mod::prg_init_ortho	(	type(bml_matrix_t), intent(inout)	orthoh_bml,
		type(bml_matrix_t), intent(inout)	orthop_bml,
		character(20)	bml_type,
		integer, intent(inout)	mdim,
		integer, intent(in)	norb
	)

Initialize The orthogonal versions of Hamiltonian and Density Matrix.

Allocation of the orthogonal Hamiltonian and Density matrix into bml formats.

Parameters

orthoh_bml	Orthogonal Hamiltonian in bml format.
orthop_bml	Orthogonal Density Matrix in bml format.
threshold	Threshold value for matrix elements.
mdim	Max nonzero elements per row for every row see [1] .
norb	Total number of orbitals.

Definition at line 72 of file prg_initmatrices_mod.F90.

prg_init_pzmat()

subroutine, public prg_initmatrices_mod::prg_init_pzmat	(	type(bml_matrix_t), intent(inout)	rho_bml,
		type(bml_matrix_t), intent(inout)	zmat_bml,
		character(20)	bml_type,
		integer, intent(inout)	mdim,
		integer, intent(in)	norb
	)

Initialize Density matrix and Inverse square root Overlap.

Allocation of the Density matrix and Inverse square root Overlap matrix into bml formats.

Parameters

rho_bml	Density matrix in bml format.
zmat_bml	Inverse square root Overlap in bml format.
threshold	Threshold value for matrix elements.
mdim	Max nonzero elements per row for every row see [1] .
norb	Total number of orbitals.

Definition at line 50 of file prg_initmatrices_mod.F90.

Variable Documentation

dp

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

private

Definition at line 14 of file prg_initmatrices_mod.F90.