695 |
|
iinterface = 0 |
696 |
|
|
697 |
|
!new stuff here |
698 |
< |
|
698 |
> |
#ifdef MPI |
699 |
> |
if (print_vac) then |
700 |
|
|
701 |
+ |
endif |
702 |
|
|
703 |
+ |
#else |
704 |
|
if (print_vac) then |
705 |
|
vac_unit = next_unit() |
706 |
|
vac_file = file_prefix(1:machdep_lnblnk(file_prefix))//".vac" |
710 |
|
write(vac_unit,*) |
711 |
|
|
712 |
|
endif |
713 |
+ |
#endif |
714 |
|
|
715 |
|
do iz = start_index, nc, 1 |
716 |
|
do iy = start_index, nc, 1 |
763 |
|
#endif |
764 |
|
|
765 |
|
!new stuff here |
766 |
< |
|
767 |
< |
|
768 |
< |
|
766 |
> |
#ifdef MPI |
767 |
> |
elseif (print_vac) then |
768 |
> |
endif |
769 |
|
|
770 |
< |
elseif (print_vac) then |
770 |
> |
#else |
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 |
|
|
772 |
– |
endif |
773 |
– |
|
779 |
|
else |
780 |
|
!! this will build either a liquid or a cluster |
781 |
|
!! without any vacancies |