GetNewTMatEl Function

public function GetNewTMatEl(I, J) result(GetNEWTMATEl)

Arguments

Type IntentOptional Attributes Name
integer :: I
integer :: J

Return Value real(kind=dp)


Source Code

    FUNCTION GetNewTMatEl(I, J)
        ! In:
        !    i,j: spin orbitals.
        ! Return <i|h|j>, the "TMat" element.
        ! Used post-freezing. See also GetTMatEl.
        IMPLICIT NONE
        INTEGER I, J
        HElement_t(dp) GetNEWTMATEl

        if (tCPMDSymTMat) then
#ifdef CMPLX_
            if (j >= i) then
                GetNewTMatEl = TMATSYM2(TMatInd(I, J))
            else
                GetNewTMatEl = Conjg(TMATSYM2(TMatInd(I, J)))
            end if
#else
            GetNewTMatEl = TMATSYM2(TMatInd(I, J))
#endif
        ELSE
            if (tOneElecDiag) then
                if (I /= J) then
                    GetNEWTMATEl = 0.0_dp
                else
                    GetNewTMATEl = TMAT2D2(I, 1)
                end if
            else
                GetNEWTMATEl = TMAT2D2(I, J)
            end if
        end if
    END FUNCTION GetNewTMatEl