TestOrthonormality Subroutine

public subroutine TestOrthonormality()

Arguments

None

Contents

Source Code


Source Code

    subroutine TestOrthonormality()
        integer :: i, j
        real(dp) :: OrthoNormDP

        OrthoNorm = 0.0_dp
        do i = 1, NoOrbs
            do j = 1, i
                OrthoNormDP = 0.0_dp
                OrthoNormDP = Dot_Product(CoeffT1(:, i), CoeffT1(:, j))
                OrthoNorm = OrthoNorm + ABS(OrthoNormDP)
            end do
        end do
        OrthoNorm = OrthoNorm - real(NoOrbs, dp)
        OrthoNorm = (OrthoNorm * 2.0_dp) / real((NoOrbs * (NoOrbs + 1.0_dp)), dp)

    end subroutine TestOrthonormality