问题
I have tried to write a code in fortran to calculate the coordination number. But a got these errors
coord.f:43.72: read(13,*) ri(i), g(2,2,i), g(1,2,i), g(1,2,i), g(1, 1 Error: Expected array subscript at (1) coord.f:78.38: call integrate(npts-1,ri,gt,ans) 1 Warning: Rank mismatch in argument 'ans' at (1) (scalar and rank-2) coord.f:79.8: t1(ia,ib)=ans 1 Error: Incompatible ranks 0 and 2 in assignment at (1) coord.f:52.32: call coordination(ri,g,ro,num) 1 Warning: Invalid procedure argument at (1)
This is the code below which I have tried for it. Can anyone please help me to solve these errors?
ccccc Solution for Coordination number:
c 2 :macro-ion
c 1 :counter-ion
include "prmts" ! parameter for npts, l, pi, bl!
character init*10
integer icont(l,l)
double precision grid, dm22, dr, dt, num
double precision g(l,l,npts),
& ro(l,l),z(l),r(l),ri(npts),dm(l,l),
& h(l,l,npts),ans(l,l), t1(l,l),gt(npts)
open(unit=13,file='grm.out.txt',status='old')
open(unit=14,file='cor.out',status='unknown')
read(13,*)(z(i),i=1,l) ! algebric charge !
read(13,*)(r(i),i=1,l) ! radious of ions !
read(13,*)ro(2,2) ! no.density of 2 !
do i = 1, l
r(i) = r(i)
enddo
dm22 = dm22
dr = r(2)/grid
ro(2,2) = ro(2,2)
ro(1,1) = -z(2)*ro(2,2)/z(1)
! From condition of electro neutrality !
open(unit=13,file='grm.out.txt',status='old')
do i=1, npts-1
read(13,*) ri(i), g(2,2,i), g(1,2,i), g(1,2,i), g(1,1,i)
enddo
close(13)
CCCCC CALCULATE COORDINATION NUMBER
call coordination(ri,g,ro,num)
write(14,*)"# Cornum = ", num(ia,ib)
write(14,*)"#----------------------------------------------"
write(14,*)"# num22 num21 num12 num11 "
write(14,*)"#----------------------------------------------"
999 format( 4f18.6)
stop
end ! end of main !
subroutine coordination(ri,g,ro,num)
include 'prmts' ! for l, npts, pi and bl !
double precision ri(npts), g(l,l,npts), ro(l,l)
& , num(l,l), ans(l,l), t1(l,l),gt(npts)
integer i, ia, ib
CCCCC COORDINATION NUMBER
CCCCC Cornum : Coordination number.
do ia=1,l
do ib=1,l
do i=1,npts-1
gt(i)=g(ia,ib,i)*ri(i)**2
enddo
call integrate(npts-1,ri,gt,ans)
t1(ia,ib)=ans
enddo
enddo
CCCCC COORDINATION NUMBER
do ia=1,l
do ib=1,l
num(ia,ib)= 4.0d0*pi*ro(ib,ib)*t1(ia,ib)
enddo
enddo
write(*,*) 'Cornum = ', num(ia,ib)
end
subroutine integrate(n,x,y,ans)
integer nin, nout
parameter (nin=5,nout=6)
double precision ans, error
integer ifail, n
double precision x(n), y(n)
ifail = 1
call pintegr(x,y,n,ans,error,ifail)
if (ifail.eq.0) then
write (nout,99999) 'integral = ', ans,
+ ' estimated error = ', error
else if (ifail.eq.1) then
write (nout,*) 'less than 4 points supplied'
else if (ifail.eq.2) then
write (nout,*)
+ 'points not in increasing or decreasing order'
else if (ifail.eq.3) then
write (nout,*) 'points not all distinct'
end if
return
99999 format (1x,a,e12.4,a,e12.4)
end
subroutine pintegr(x,y,n,ans,er,ifail)
double precision ans, er
integer n
double precision x(n), y(n)
double precision c, d1, d2, d3, h1, h2, h3, h4, r1, r2, r3,
* r4, s
integer i, nn
ans = 0.0d0
er = 0.0d0
if (n.ge.4) go to 20
ifail = 1
return
h2 = x(2) - x(1) 20
do 80 i = 3, n
h3 = x(i) - x(i-1)
if (h2*h3) 40, 40, 80
write(*,*)'points not specified correctly' 40
ifail = 3
return
continue 80
d3 = (y(2)-y(1))/h2
h3 = x(3) - x(2)
d1 = (y(3)-y(2))/h3
h1 = h2 + h3
d2 = (d1-d3)/h1
h4 = x(4) - x(3)
r1 = (y(4)-y(3))/h4
r2 = (r1-d1)/(h4+h3)
h1 = h1 + h4
r3 = (r2-d2)/h1
ans = h2*(y(1)+h2*(d3/2.0d0-h2*(d2/6.0d0-(h2+2.0d0*h3)*r3/12.0d0))
* )
s = -(h2**3)*(h2*(3.0d0*h2+5.0d0*h4)+10.0d0*h3*h1)/60.0d0
r4 = 0.0d0
nn = n - 1
do 120 i = 3, nn
ans = ans + h3*((y(i)+y(i-1))/2.0d0-h3*h3*(d2+r2+(h2-h4)*r3)
* /12.0d0)
c = h3**3*(2.0d0*h3*h3+5.0d0*(h3*(h4+h2)+2.0d0*h4*h2))/120.0d0
er = er + (c+s)*r4
if (i.ne.3) s = c
if (i.eq.3) s = s + 2.0d0*c
if (i-n+1) 100, 140, 100
h1 = h2 100
h2 = h3
h3 = h4
d1 = r1
d2 = r2
d3 = r3
h4 = x(i+2) - x(i+1)
r1 = (y(i+2)-y(i+1))/h4
r4 = h4 + h3
r2 = (r1-d1)/r4
r4 = r4 + h2
r3 = (r2-d2)/r4
r4 = r4 + h1
r4 = (r3-d3)/r4
continue 120
continue 140
ans = ans + h4*(y(n)-h4*(r1/2.0d0+h4*(r2/6.0d0+(2.0d0*h3+h4)
* *r3/12.0d0)))
er = er - h4**3*r4*(h4*(3.0d0*h4+5.0d0*h2)+10.0d0*h3*(h2+h3+h4))
* /60.0d0 + s*r4
ans = ans + er
ifail = 0
return
end
END of Program
回答1:
The key is to notice that the first error is at column 72 and that the line is incomplete in the error message.
The line is to long for Fortran 77 which allows only 72 characters. Divide the lines into to or use some compiler option to allow longer lines (breaks portability).
There are other errors too, like
t1(ia,ib)=ans
t1(ia,ib) is a scalar (one array element) and ans is an array. That is not possible, you must be consistent.
The procedure integrate defines its dummy argument ans as a scalar real due to implicit typing, but you pass an array ans to it. That is also not possible.
I suggest you to use implicit none in all programs although it is technically not Fortran 77. It will help you to avoid many errors.
Finally, num was declared as as double precision but used as
num(ia,ib)
for this reason the compiler thinks it is an external function and warns you about the invalid procedure argument. You must be consistent and declare it as an array or use it as a scalar.
Probably, there are many more errors in the code, it is quite messy and very hard to read.
来源：https://stackoverflow.com/questions/30957766/incompatible-ranks-0-and-2-in-assignment