densitymatrixsolversmodule Module Reference

A Module For Solving Quantum Chemistry Systems using Purification. More...

Functions/Subroutines
subroutine, public	trs2 (Hamiltonian, InverseSquareRoot, nel, Density, chemical_potential_out, solver_parameters_in)
	Compute the density matrix from a Hamiltonian using the TRS2 method. Based on the TRS2 algorithm presented in [4]. More...
subroutine, public	trs4 (Hamiltonian, InverseSquareRoot, nel, Density, chemical_potential_out, solver_parameters_in)
	Compute the density matrix from a Hamiltonian using the TRS4 method. Based on the TRS4 algorithm presented in [4]. More...
subroutine, public	hpcp (Hamiltonian, InverseSquareRoot, nel, Density, chemical_potential_out, solver_parameters_in)
	Compute the density matrix from a Hamiltonian using the HPCP method. Based on the algorithm presented in [6]. More...
subroutine, public	hpcpplus (Hamiltonian, InverseSquareRoot, nel, Density, chemical_potential_out, solver_parameters_in)
	Compute the density matrix from a Hamiltonian using the HPCP+ method. Based on the algorithm presented in [6]. More...

Detailed Description

A Module For Solving Quantum Chemistry Systems using Purification.

Function/Subroutine Documentation

hpcp()

subroutine, public densitymatrixsolversmodule::hpcp	(	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 HPCP method. Based on the algorithm presented in [6].

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

hpcpplus()

subroutine, public densitymatrixsolversmodule::hpcpplus	(	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 HPCP+ method. Based on the algorithm presented in [6].

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

trs2()

subroutine, public densitymatrixsolversmodule::trs2	(	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 TRS2 method. Based on the TRS2 algorithm presented in [4].

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

trs4()

subroutine, public densitymatrixsolversmodule::trs4	(	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 TRS4 method. Based on the TRS4 algorithm presented in [4].

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