corrections to numerical and sccor analytical gradient

[unres.git] / source / unres / src_MD-M / energy_p_new_barrier.F

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index fc95e25..03dda37 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -2860,7 +2860,8 @@ c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
 cd        write (iout,*) '*******i',i,' iti1',iti
 cd        write (iout,*) 'b1',b1(:,iti)
 cd        write (iout,*) 'b2',b2(:,iti)
-cd        write (iout,*) 'Ug',Ug(:,:,i-2)
+cd         write (iout,*) "phi(",i,")=",phi(i)," sin1",sin1," cos1",cos1
+cd         write (iout,*) 'Ug',Ug(:,:,i-2)
 c        if (i .gt. iatel_s+2) then
         if (i .gt. nnt+2) then
           call matvec2(Ug(1,1,i-2),b2(1,i-2),Ub2(1,i-2))
@@ -2915,7 +2916,11 @@ c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
           mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
         enddo
 C        write (iout,*) 'mumu',i,b1(1,i-1),Ub2(1,i-2)
-c        write (iout,*) 'mu ',mu(:,i-2),i-2
+cd        write (iout,*) 'mu  ',mu(:,i-2),i-2
+cd        write (iout,*) 'b1  ',b1(:,i-1),i-2
+cd        write (iout,*) 'Ub2 ',Ub2(:,i-2),i-2
+cd        write (iout,*) 'Ug  ',Ug(:,:,i-2),i-2
+cd        write (iout,*) 'b2  ',b2(:,i-2),i-2
 cd        write (iout,*) 'mu1',mu1(:,i-2)
 cd        write (iout,*) 'mu2',mu2(:,i-2)
         if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
@@ -6295,6 +6300,8 @@ c     &   sumene4,
 c     &   dscp1,dscp2,sumene
 c        sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
         escloc = escloc + sumene
+        if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+     &     'escloc',i,sumene
 c        write (2,*) "i",i," escloc",sumene,escloc,it,itype(i)
 c     & ,zz,xx,yy
 c#define DEBUG