1c 2C $Id$ 3c 4 subroutine hess_print 5 implicit none 6#include "hess_info.fh" 7#include "mafdecls.fh" 8 integer nn 9 nn=n3xyz/3 10 call hess_print0(dbl_mb(k_exy),nn) 11 return 12 end 13 subroutine hess_print0(hessian,na) 14 implicit real*8 (a-h,o-z) 15#include "stdio.fh" 16 dimension hessian(3,na,3,na) 17c 18c 19 write(luout,100) 20 100 format(/61('-')) 21c 22 write(luout,*)' The Analytical Hessian Matrix ' 23 24 write(luout,*)' ' 25c 26c do iat=1,na 27c do jat=iat,na 28 do iat=1,na 29 do jat=1 ,na 30 write(luout,*) 'Atoms =', iat,jat 31 xx=hessian(1,iat,1,jat) 32 xy=hessian(1,iat,2,jat) 33 xz=hessian(1,iat,3,jat) 34 yx=hessian(2,iat,1,jat) 35 yy=hessian(2,iat,2,jat) 36 yz=hessian(2,iat,3,jat) 37 zx=hessian(3,iat,1,jat) 38 zy=hessian(3,iat,2,jat) 39 zz=hessian(3,iat,3,jat) 40 write(luout,103) 'xx xy xz : ',xx,xy,xz 41 write(luout,103) 'yx yy yz : ',yx,yy,yz 42 write(luout,103) 'zx zy zz : ',zx,zy,zz 43c endif 44 enddo 45 enddo 46c 47 write(luout,100) 48c 49 103 format(a10,3(f15.6,1x) ) 50 101 format(a10,26x,1(f15.6,1x) ) 51c 52 end 53c============================================================== 54