dijCACA=dist(i,j)
sigma2CACA=scal_rad**2*0.25d0/
& (restok(itype(j))**2+restok(itype(i))**2)
+
+ IF (saxs_cutoff.eq.0) THEN
+ do k=1,nsaxs
+ dk = distsaxs(k)
+ expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)
+ Pcalc(k) = Pcalc(k)+expCACA
+ CACAgrad = sigma2CACA*(dijCACA-dk)*expCACA
+ do l=1,3
+ aux = CACAgrad*(C(l,j)-C(l,i))/dijCACA
+ PgradC(k,l,i) = PgradC(k,l,i)-aux
+ PgradC(k,l,j) = PgradC(k,l,j)+aux
+ enddo ! l
+ enddo ! k
+ ELSE
rrr = saxs_cutoff*2.0d0/dsqrt(sigma2CACA)
do k=1,nsaxs
dk = distsaxs(k)
c write (2,*) "ijk",i,j,k
sss2 = sscale2(dijCACA,rrr,dk,0.3d0)
- if (sss2.ne.0.0d0) then
+ if (sss2.eq.0.0d0) cycle
ssgrad2 = sscalgrad2(dijCACA,rrr,dk,0.3d0)
if (energy_dec) write(iout,'(a4,3i5,5f10.4)')
& 'saxs',i,j,k,dijCACA,rrr,dk,sss2,ssgrad2
PgradC(k,l,i) = PgradC(k,l,i)+aux
PgradC(k,l,j) = PgradC(k,l,j)-aux
enddo ! l
- endif ! sss
enddo ! k
+ ENDIF
#endif
enddo ! j
enddo ! iint