minimizersolversmodule Module Reference

A Module For Solving Systems Quantum Chemistry Systems Using Minimization. More...

Functions/Subroutines
subroutine, public	conjugategradient (Hamiltonian, InverseSquareRoot, nel, Density, chemical_potential_out, solver_parameters_in)
	Compute the density matrix from a Hamiltonian using the CG method. Based on two papers. The first by Scuseria [3] developed the initial method, and then Challacombe [1] developed a simplified scheme. More...

Detailed Description

A Module For Solving Systems Quantum Chemistry Systems Using Minimization.

Function/Subroutine Documentation

conjugategradient()

subroutine, public minimizersolversmodule::conjugategradient	(	type(distributedsparsematrix_t), intent(in)	Hamiltonian,
		type(distributedsparsematrix_t), intent(in)	InverseSquareRoot,
		integer, intent(in)	nel,
		type(distributedsparsematrix_t), intent(inout)	Density,
		real(ntreal), intent(out), optional	chemical_potential_out,
		type(iterativesolverparameters_t), intent(in), optional	solver_parameters_in
	)

Compute the density matrix from a Hamiltonian using the CG method. Based on two papers. The first by Scuseria [3] developed the initial method, and then Challacombe [1] developed a simplified scheme.

Parameters

[in]	Hamiltonian	the matrix to compute the corresponding density from.
[in]	InverseSquareRoot	of the overlap matrix.
[in]	nel	the number of electrons.
[out]	Density	the density matrix computed by this routine.
[out]	chemical_potential_out	the chemical potential calculated.
[in]	solver_parameters_in	parameters for the solver

Todo:

chemical potential doesn't work.