fix in iio_conf

[unres4.git] / source / unres / io_config.F90

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index 774b624..c9fe771 100644 (file)
--- a/source/unres/io_config.F90
+++ b/source/unres/io_config.F90
@@ -2646,8 +2646,11 @@
        allocate(wstate(4,ntyp,ntyp))
        allocate(dhead(2,2,ntyp,ntyp))
        allocate(nstate(ntyp,ntyp))
+       allocate(debaykap(ntyp,ntyp))
+
       if (.not.allocated(sigma)) allocate(sigma(0:ntyp1,0:ntyp1))
       if (.not.allocated(chi)) allocate(chi(ntyp1,ntyp1)) !(ntyp,ntyp)
+
       do i=1,ntyp
        do j=1,i
 !        write (*,*) "Im in ALAB", i, " ", j
@@ -2661,7 +2664,7 @@
        epshead(i,j),sig0head(i,j), &
        rborn(i,j),rborn(j,i),(wqdip(k,i,j),k=1,2),wquad(i,j), &
        alphapol(i,j),alphapol(j,i), &
-       (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j)
+       (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j),debaykap(i,j)
 !       print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i) 
        END DO
       END DO
@@ -2697,6 +2700,7 @@
 
         wquad(i,j) = wquad(j,i)
         epsintab(i,j) = epsintab(j,i)
+        debaykap(i,j)=debaykap(j,i)
 !        if (epsintab(i,j).ne.1.0) print *,"WHAT?",i,j,epsintab(i,j)
        END DO
       END DO
@@ -3796,7 +3800,7 @@
           endif
           do j=1,3
 !            c(j,1)=c(j,2)-1.9d0*e2(j)
-             c(j,i)=c(j,i-1)+1.9d0*(-e1(j)+e2(j))/sqrt(2.0d0)
+             c(j,1)=c(j,2)+1.9d0*(e1(j)-e2(j))/sqrt(2.0d0)
           enddo
         else
         do j=1,3