EnergyDensityMatrix Subroutine

public subroutine EnergyDensityMatrix(H, D, ED, threshold_in)

Compute the energy-weighted density matrix.

Arguments

Type IntentOptional Attributes Name
type(Matrix_ps), intent(in) :: H

The matrix to compute from.

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

The density matrix.

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

The energy-weighted density matrix.

real(kind=NTREAL), intent(in), optional :: threshold_in

Threshold for flushing small values (default = 0).


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