energia(17)=estr
energia(20)=Uconst+Uconst_back
energia(21)=esccor
+c Here are the energies showed per procesor if the are more processors
+c per molecule then we sum it up in sum_energy subroutine
c print *," Processor",myrank," calls SUM_ENERGY"
call sum_energy(energia,.true.)
c print *," Processor",myrank," left SUM_ENERGY"
Cc diagnostics - remove later
xx1 = dcos(alph(2))
yy1 = dsin(alph(2))*dcos(omeg(2))
- zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2))
+ zz1 = -dsign(1.0,dfloat(itype(i)))*dsin(alph(2))*dsin(omeg(2))
write(2,'(3f8.1,3f9.3,1x,3f9.3)')
& alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
& xx1,yy1,zz1