densitymatrixsolversmodule Module Reference

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

Functions/Subroutines
subroutine, public	pm (Hamiltonian, InverseSquareRoot, nel, Density, energy_value_out, chemical_potential_out, solver_parameters_in)
	Compute the density matrix from a Hamiltonian using the PM method. Based on the PM algorithm presented in [10]. More...
subroutine, public	trs2 (Hamiltonian, InverseSquareRoot, nel, Density, energy_value_out, chemical_potential_out, solver_parameters_in)
	Compute the density matrix from a Hamiltonian using the TRS2 method. Based on the TRS2 algorithm presented in [8]. More...
subroutine, public	trs4 (Hamiltonian, InverseSquareRoot, nel, Density, energy_value_out, chemical_potential_out, solver_parameters_in)
	Compute the density matrix from a Hamiltonian using the TRS4 method. Based on the TRS4 algorithm presented in [8]. More...
subroutine, public	hpcp (Hamiltonian, InverseSquareRoot, nel, Density, energy_value_out, chemical_potential_out, solver_parameters_in)
	Compute the density matrix from a Hamiltonian using the HPCP method. Based on the algorithm presented in [11]. 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	energy_value_out,
		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 [11].

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]	energy_value_out	the energy of the system (optional).
[out]	chemical_potential_out	the chemical potential (optional).
[in]	solver_parameters_in	parameters for the solver (optional).

pm()

subroutine, public densitymatrixsolversmodule::pm	(	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	energy_value_out,
		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 PM method. Based on the PM algorithm presented in [10].

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]	energy_value_out	the energy of the system (optional).
[out]	chemical_potential_out	the chemical potential (optional).
[in]	solver_parameters_in	parameters for the solver (optional)

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	energy_value_out,
		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 [8].

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]	energy_value_out	the energy of the system (optional).
[out]	chemical_potential_out	the chemical potential (optional).
[in]	solver_parameters_in	parameters for the solver (optional)

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	energy_value_out,
		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 [8].

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]	energy_value_out	the energy of the system (optional).
[out]	chemical_potential_out	the chemical potential (optional).
[in]	solver_parameters_in	parameters for the solver (optional).