| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp) | :: | Coeff(NoOrbs,NoOrbs) |
subroutine ZeroOccVirtElements(Coeff) ! This routine sets all the elements of the coefficient matrix that connect occupied and virtual orbitals to 0. ! This ensures that only occupied mix with occupied and virtual mix with virtual. HElement_t(dp) :: Coeff(NoOrbs, NoOrbs) integer :: i, j do i = 1, NoOcc do j = NoOcc + 1, NoOrbs Coeff(i, j) = 0.0_dp Coeff(j, i) = 0.0_dp end do end do end subroutine ZeroOccVirtElements