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