minimizersolversmodule_wrp Module Reference

Wraps the overlap solvers module for calling from other languages. More...

Functions/Subroutines
subroutine, public	conjugategradient_wrp (ih_Hamiltonian, ih_InverseSquareRoot, nel, ih_Density, chemical_potential_out, ih_solver_parameters)
	Compute the density matrix from a Hamiltonian using the CG method. More...

Detailed Description

Wraps the overlap solvers module for calling from other languages.

Function/Subroutine Documentation

conjugategradient_wrp()

subroutine, public minimizersolversmodule_wrp::conjugategradient_wrp	(	integer(kind=c_int), dimension(size_wrp), intent(in)	ih_Hamiltonian,
		integer(kind=c_int), dimension(size_wrp), intent(in)	ih_InverseSquareRoot,
		integer(kind=c_int), intent(in)	nel,
		integer(kind=c_int), dimension(size_wrp), intent(inout)	ih_Density,
		real(ntreal), intent(out)	chemical_potential_out,
		integer(kind=c_int), dimension(size_wrp), intent(in)	ih_solver_parameters
	)

Compute the density matrix from a Hamiltonian using the CG method.

Parameters

[in]	ih_Hamiltonian	the matrix to compute the corresponding density & from.
[in]	ih_InverseSquareRoot	of the overlap matrix.
[in]	nel	the number of electrons.
[out]	ih_Density	the density matrix computed by this routine.
[out]	chemical_potential_out	the chemical potential calculated.
[in]	ih_solver_parameters	parameters for the solver