TRS4 Subroutine

public subroutine 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 \cite niklasson2002

Arguments

Type IntentOptional AttributesName
type(Matrix_ps), intent(in) :: Hamiltonian

The matrix to compute the corresponding density from.

type(Matrix_ps), intent(in) :: InverseSquareRoot

The inverse square root of the overlap matrix.

integer, intent(in) :: nel

The number of electrons.

type(Matrix_ps), intent(inout) :: Density

The density matrix computed by this routine.

real(kind=NTREAL), intent(out), optional :: energy_value_out

The energy of the system (optional).

real(kind=NTREAL), intent(out), optional :: chemical_potential_out

The chemical potential (optional).

type(SolverParameters_t), intent(in), optional :: solver_parameters_in

Parameters for the solver (optional).


Contents

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