external funcgrad
external optsave
#else
- dimension iv(liv)
+ integer iv(liv)
double precision v(1:lv)
common /przechowalnia/ v
integer idum
#endif
double precision g(maxvar),f1
integer nvarx
+ double precision energia(0:n_ene)
#ifdef LBFGS
maxiter=maxmin
coordtype='CARTESIAN'
endif
enddo
nvarx=k
- write (iout,*) "Variables set up nvarx",nvarx
+ call chainbuild_cart
+ call etotal(energia(0))
+ call enerprint(energia(0))
#ifdef LBFGS
c
c From tinker