Cold fusion check
Type | Intent | Optional | Attributes | Name | ||
---|---|---|---|---|---|---|
type(error_type), | intent(out), | allocatable | :: | error | ||
type(structure_type), | intent(in) | :: | mol |
subroutine verify_structure(error, mol) type(error_type), allocatable, intent(out) :: error type(structure_type), intent(in) :: mol integer :: iat, jat, stat stat = 0 do iat = 1, mol%nat do jat = 1, iat - 1 if (norm2(mol%xyz(:, jat) - mol%xyz(:, iat)) < 1.0e-9_wp) stat = stat + 1 end do end do if (stat > 0) then call fatal_error(error, "Too close interatomic distances found") end if end subroutine verify_structure