mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-17 20:20:49 +01:00
37 lines
913 B
Fortran
37 lines
913 B
Fortran
|
|
scr(it+abc)=scr(it+abc)/
|
|
&(fa(i,i)+fa(j,j)+fa(k,k)
|
|
&-fa(a+nal,a+nal)-fa(b+nal,b+nal)-fa(c+nal,c+nal))
|
|
enddo
|
|
enddo
|
|
enddo
|
|
C$OMP END PARALLEL DO
|
|
|
|
c Calculating the energy contribution
|
|
tmp=ddot(nval*(nval-1)*(nval-2)/6,scr(it+1),1,scr(iw+1),1)
|
|
et=et+tmp
|
|
if(qscale) ets=ets+tmp*(tscalea(i)+tscalea(j)+tscalea(k))
|
|
c if(qscale) ets=ets+tmp*(epaa(i,j)+epaa(i,k)+epaa(j,k))
|
|
call managerestart('w','(t)2',-1,scr,scr,scr,et,scr,scr,scr,scr,
|
|
& scr,icurrent,0,0,0,0,ets,-1)
|
|
|
|
c
|
|
enddo
|
|
enddo
|
|
|
|
c Monitoring percentage
|
|
pr=pr+(k-1)*(k-2)/2
|
|
if (dble(pr).ge.dble(prold)+0.1d0*dble(total).and.pr.ne.total)
|
|
&then
|
|
write(iout,"(i4,'% done.')") int(100.d0*dble(pr)/dble(total))
|
|
prold=pr
|
|
endif
|
|
|
|
enddo
|
|
close(16)
|
|
|
|
endif !nval>2
|
|
|
|
return
|
|
end
|