prg_graphsolver_mod Module Reference

Module for graph-based solvers. More...

Functions/Subroutines
subroutine, public	prg_build_densitygp_t0 (ham_bml, g_bml, rho_bml, threshold, bndfil, Ef, nparts, verbose)
	Builds the density matrix from \( H_0 \) using a graph-based approach. More...
subroutine, public	prg_build_zmatgp (over_bml, g_bml, zmat_bml, threshold, nparts, verbose)
	Builds the inverse overlap factor matrix from \( S \) using a graph-based approach. More...

Variables
integer, parameter	dp = kind(1.0d0)

Detailed Description

Module for graph-based solvers.

Function/Subroutine Documentation

prg_build_densitygp_t0()

subroutine, public prg_graphsolver_mod::prg_build_densitygp_t0	(	type(bml_matrix_t), intent(in)	ham_bml,
		type(bml_matrix_t), intent(in)	g_bml,
		type(bml_matrix_t), intent(out)	rho_bml,
		real(dp)	threshold,
		real(dp)	bndfil,
		real(dp), intent(inout)	Ef,
		integer, intent(inout)	nparts,
		integer, intent(in), optional	verbose
	)

Builds the density matrix from \( H_0 \) using a graph-based approach.

Parameters

ham_bml	Input Orthogonalized Hamiltonian matrix.
g_bml	Matrix to extract the graph from.
rho_bml	Density matrix.
threshold	Threshold for sparse matrix algebra.
bndfil	Filing factor.
Ef	Fermi level or chemical potential.
nparts	Number of parts to be used in graph partitioning.
verbose	Verbosity level.

Definition at line 39 of file prg_graphsolver_mod.F90.

prg_build_zmatgp()

subroutine, public prg_graphsolver_mod::prg_build_zmatgp	(	type(bml_matrix_t), intent(in)	over_bml,
		type(bml_matrix_t), intent(in)	g_bml,
		type(bml_matrix_t), intent(out)	zmat_bml,
		real(dp)	threshold,
		integer, intent(inout)	nparts,
		integer, intent(in), optional	verbose
	)

Builds the inverse overlap factor matrix from \( S \) using a graph-based approach.

Parameters

over_bml	Input Overlap matrix.
g_bml	Matrix to extract the graph from.
zmat_bml	Overlap matrix.
threshold	Threshold for sparse matrix algebra.
nparts	Number of parts to be used in graph partitioning.
verbose	Verbosity level.

Definition at line 202 of file prg_graphsolver_mod.F90.

Variable Documentation

dp

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

private

Definition at line 23 of file prg_graphsolver_mod.F90.