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program ftndemo
C crystal definitions
integer nspgr
real cell(6)
real resolution
C atom data definitions
integer natoms
real x(10),y(10),z(10),occ(10),b(10)
integer atno(10)
C reflection data definitions
integer nrefls
integer h(100000),k(100000),l(100000)
real f(100000),phi(100000)
integer h0, k0, l0
C crystal data
data nspgr/19/
data cell/30.0,40.0,50.0,90.0,90.0,90.0/
C atom data
data natoms/10/
data x/12.0,13.0,14.0,15.0,16.0,17.0,18.0,19.0,20.0,21.0/
data y/1.0,2.0,3.0,1.0,2.0,3.0,1.0,2.0,3.0,1.0/
data z/6.0,8.0,7.0,9.0,6.0,8.0,7.0,9.0,6.0,8.0/
data occ/1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0,1.0/
data b/20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0,20.0/
data atno/6,7,6,8,6,7,6,8,6,7/
c make a crude list of reflections
nrefls = 0
do h0 = 0,10
do k0 = 0,10
do l0 = 0,10
if ( h0*h0+k0*k0+l0*l0 .lt. 100 ) then
nrefls = nrefls + 1
h(nrefls) = h0
k(nrefls) = k0
l(nrefls) = l0
endif
enddo
enddo
enddo
c do structure factor calc
call sfcalc( nspgr, cell,
+ natoms, x, y, z, occ, b, atno,
+ nrefls, h, k, l, f, phi )
c output results
do i = 1, nrefls
write (*,*)h(i),k(i),l(i),f(i),phi(i)
enddo
stop
end
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