Merge branch 'prerelease-3.2.1' into czarek

[unres.git] / source / cluster / wham / src / probabl.F

diff --git a/source/cluster/wham/src/probabl.F b/source/cluster/wham/src/probabl.F
index 4c49d99..7fcd29b 100644 (file)
--- a/source/cluster/wham/src/probabl.F
+++ b/source/cluster/wham/src/probabl.F
@@ -36,11 +36,20 @@
 c      do i=1,ncon
 c        write (iout,*) i,list_conf(i)
 c      enddo
+c      do i=1,ncon
+c        write(iout,*) "entrop before", entfac(i),i
+c      enddo
+
 #ifdef MPI
       write (iout,*) me," indstart",indstart(me)," indend",indend(me)
       call daread_ccoords(indstart(me),indend(me))
 #endif
+c      do i=1,ncon
+c        write(iout,*) "entrop after", entfac(i),i
+c      enddo
+
 c      write (iout,*) "ncon",ncon
+
       temper=1.0d0/(beta_h(ib)*1.987D-3)
 c      write (iout,*) "ib",ib," beta_h",beta_h(ib)," temper",temper
 c      quot=1.0d0/(T0*beta_h(ib)*1.987D-3)
@@ -102,11 +111,13 @@ c        write (iout,*) "i",i," ii",ii
           call int_from_cart1(.false.)
           call etotal(energia(0),fT)
           totfree(i)=energia(0)
+c#define DEBUG
 #ifdef DEBUG
-          write (iout,*) i," energia",(energia(j),j=0,21)
+          write (iout,*) i," energia",(energia(j),j=0,20)
           call enerprint(energia(0),ft)
           call flush(iout)
 #endif
+c#undef DEBUG
           do k=1,max_ene
             enetb(k,i)=energia(k)
           enddo
@@ -129,6 +140,7 @@ c        write (iout,*) "i",i," ii",ii
         ecorr=enetb(4,i)
         ecorr5=enetb(5,i)
         ecorr6=enetb(6,i)
+cc        if (wcorr6.eq.0) ecorr6=0.0d0
         eel_loc=enetb(7,i)
         eello_turn3=enetb(8,i)
         eello_turn4=enetb(9,i)
@@ -144,7 +156,7 @@ c        write (iout,*) "i",i," ii",ii
 #ifdef SPLITELE
         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*ees+wvdwpp*evdw1
      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &  +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &  +ft(2)*wturn3*eello_turn3
      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc
@@ -153,7 +165,7 @@ c        write (iout,*) "i",i," ii",ii
 #else
         etot=wsc*evdw+wscp*evdw2+ft(1)*welec*(ees+evdw1)
      &  +wang*ebe+ft(1)*wtor*etors+wscloc*escloc
-     &  +wstrain*ehpb+nss*ebr+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
+     &  +wstrain*ehpb+ft(3)*wcorr*ecorr+ft(4)*wcorr5*ecorr5
      &  +ft(5)*wcorr6*ecorr6+ft(3)*wturn4*eello_turn4
      &  +ft(2)*wturn3*eello_turn3
      &  +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr
@@ -163,7 +175,8 @@ c        write (iout,*) "i",i," ii",ii
         Fdimless(i)=beta_h(ib)*etot+entfac(ii)
         totfree(i)=etot
 #ifdef DEBUG
-        write (iout,*) i,ii,ib,
+        
+        write (iout,*) "etrop", i,ii,ib,
      &   1.0d0/(1.987d-3*beta_h(ib)),totfree(i),
      &   entfac(ii),Fdimless(i)
 #endif
@@ -183,6 +196,7 @@ c        write (iout,*) "i",i," ii",ii
      & MPI_COMM_WORLD, IERROR)
       if (me.eq.Master) then
 #endif
+c#define DEBUG
 #ifdef DEBUG
         write (iout,*) "The FDIMLESS array before sorting"
         do i=1,ncon
@@ -196,24 +210,27 @@ c        write (iout,*) "i",i," ii",ii
           write (iout,*) i,list_conf(i),fdimless(i)
         enddo
 #endif
+c#undef DEBUG
         do i=1,ncon
           totfree(i)=fdimless(i)
         enddo
         qfree=0.0d0
         do i=1,ncon
-          qfree=qfree+exp(-fdimless(i)+fdimless(1))
+          qfree=qfree+dexp(dble(-fdimless(i)+fdimless(1)))
         enddo
 c        write (iout,*) "qfree",qfree
         nlist=1
         sumprob=0.0
         do i=1,min0(ncon,maxstr_proc)-1 
-          sumprob=sumprob+exp(-fdimless(i)+fdimless(1))/qfree 
+          sumprob=sumprob+dexp(dble(-fdimless(i)+fdimless(1)))/qfree 
+c#define DEBUG
 #ifdef DEBUG
-          write (iout,*) i,ib,beta_h(ib),
+          write (iout,*) 'i=',i,ib,beta_h(ib),
      &     1.0d0/(1.987d-3*beta_h(ib)),list_conf(i),
      &     totfree(list_conf(i)),
      &     -entfac(list_conf(i)),fdimless(i),sumprob
 #endif
+c#undef DEBUG
           if (sumprob.gt.prob_limit) goto 122
 c          if (sumprob.gt.1.00d0) goto 122
           nlist=nlist+1