| 696 |
|
|
| 697 |
|
!new stuff here |
| 698 |
|
#ifdef MPI |
| 699 |
< |
end if |
| 699 |
> |
if (print_vac) then |
| 700 |
> |
|
| 701 |
> |
endif |
| 702 |
> |
|
| 703 |
|
#else |
| 704 |
|
if (print_vac) then |
| 705 |
|
vac_unit = next_unit() |
| 764 |
|
|
| 765 |
|
!new stuff here |
| 766 |
|
#ifdef MPI |
| 767 |
< |
endif |
| 767 |
> |
elseif (print_vac) then |
| 768 |
> |
endif |
| 769 |
|
|
| 770 |
|
#else |
| 771 |
< |
elseif (print_vac) then |
| 771 |
> |
elseif (print_vac) then |
| 772 |
|
rx = box(1)*(rx - reference) |
| 773 |
|
ry = box(2)*(ry - reference) |
| 774 |
|
rz = box(3)*(rz - reference) |
| 775 |
|
write(unit = vac_unit,fmt = xyz_coord) "Ar", rx, ry, rz |
| 776 |
+ |
endif |
| 777 |
+ |
#endif |
| 778 |
|
|
| 773 |
– |
endif |
| 774 |
– |
|
| 775 |
– |
|
| 779 |
|
else |
| 780 |
|
!! this will build either a liquid or a cluster |
| 781 |
|
!! without any vacancies |
