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zhaohuxian木虫 (正式写手)
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[求助]
请大侠帮忙看一下下面的 程序
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program angle !Define the parameters implicit real*8(a-h,o-z) parameter (x=10000) parameter (y=10000) parameter (radtodeg=57.29577951d0) integer i, j, atomkind, lower, upper integer iatom(x) dimension rv(3,3),temp(6) dimension dx(x,y), dy(x,y), dz(x,y) character(len=132) line, system character*4 lable(x), latom(x,y) double precision lattice logical eof, con, out eof=.false. con=.false. out=.false. ! Check the required files inquire(file='OUTCAR',exist=out) inquire(file='CONTCAR',exist=con) if (.not. out) then print *, "OUTCAR: file not exist." stop end if if (.not. con) then print *, "CONTCAR: file not exist." stop end if ! Read the species in OUTCAR open(unit=out,file='OUTCAR',status='OLD') atomkind=0 do while(.not.eof) read(out,*,end=10) line if(index(line,'VRHFIN').ne.0) then atomkind=atomkind+1 upper=index(line,':')-1 lower=index(line,'=')+1 lable(atomkind)=line(lower:upper) end if end do close(out) 10 continue ! Read POSCAR to process lattice information and amount of each kind open(unit=con,file='CONTCAR',status='OLD') read(con,*,end=20) system read(con,*,end=20) lattice read(con,*,end=20) rv(1,1), rv(2,1), rv(3,1) read(con,*,end=20) rv(1,2), rv(2,2), rv(3,2) read(con,*,end=20) rv(1,3), rv(2,3), rv(3,3) read(con,*,end=20), (iatom(i), i=1,atomkind) ! Process the label list do i=1,atomkind do j=1,iatom(i) latom(j,i)=lable(i) end do end do do i=1,3 temp(i)=0.0 do j=1,3 temp(i)=temp(i)+rv(j,i)**2 end do temp(i)=sqrt(temp(i)) end do a=temp(1) b=temp(2) c=temp(3) do i=1,3 temp(3+i)=0.0 end do do j=1,3 temp(4)=temp(4)+rv(j,2)*rv(j,3) temp(5)=temp(5)+rv(j,1)*rv(j,3) temp(6)=temp(6)+rv(j,1)*rv(j,2) end do temp(4)=temp(4)/(temp(2)*tem(3)) temp(5)=temp(5)/(temp(1)*tem(3)) temp(6)=temp(6)/(temp(1)*tem(2)) alpha=radtodeg*acos(temp(4)) beta=radtodeg*acos(temp(5)) gamma=radtodeg*acos(temp(6)) 20 continue ! Open file for record, and write open (11,file=opsition) write(11,300) system write(11,300) "lattice lengths: " write(11,300) "a=", a write(11,300) "b=", b write(11,300) "c=", c write(11,300) "lattice angles: " write(11,300) "alpha=", alpha write(11,300) "beta=", beta write(11,300) "gamma=", gamma close(con) ! Read OUTCAR to process the coordinates open(unit=out,file='OUTCAR',status='OLD') do while(.not.eof) read(out,*,end=30) line if (index(line,'POSITION').ne.0) then read(out,*,end=30) line do i=1,atomkind do j=1,iatom(i) read(out,*,end=30) dx(j,i), dy(j,i), dz(j,i) write(11,300) latom(j,i), dx(j,i), dy(j,i), dz(j,i) end do end do end if end do close(out) 30 continue 300 format(a4,1x,3f15.9,1x,a4,1x,i4,2(1x,a2),1x,f8.4,1x,i4) stop end 编译通过了，但是云心的时候报错： --------------------Configuration: adf - Win32 Debug-------------------- Linking... main.obj : error LNK2001: unresolved external symbol _TEM@4 Debug/adf.exe : fatal error LNK1120: 1 unresolved externals Error executing link.exe. 类似的另外一个程序运行没有问题 |
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zhaohuxian
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送鲜花一朵 |
program angle !Define the parameters integer,parameter :: x = 1000 integer,parameter :: y = 1000 parameter (radtodeg=57.29577951d0) integer i, j, atomkind, lower, upper integer iatom(x) dimension rv(3,3),temp(6) dimension dx(x,y), dy(x,y), dz(x,y) character(len=132) line, system, opsition character*4 lable(x), latom(x,y) double precision lattice logical eof, con_ex, out_ex eof=.false. con_ex=.false. out_ex=.false. ! Check the required files inquire(file='OUTCAR',exist=out_ex) inquire(file='CONTCAR',exist=con_ex) if (.not. out_ex) then print *, "OUTCAR: file not exist." stop end if if (.not. con_ex) then print *, "CONTCAR: file not exist." stop end if ! Read the species in OUTCAR open(unit=11,file='OUTCAR',status='OLD') atomkind=0 do while(.not.eof) read(11,*,end=10) line if(index(line,'VRHFIN').ne.0) then atomkind=atomkind+1 upper=index(line,':')-1 lower=index(line,'=')+1 lable(atomkind)=line(lower:upper) end if end do close(11) 10 continue ! Read POSCAR to process lattice information and amount of each kind open(unit=12,file='CONTCAR',status='OLD') read(12,*,end=20) system read(12,*,end=20) lattice read(12,*,end=20) rv(1,1), rv(2,1), rv(3,1) read(12,*,end=20) rv(1,2), rv(2,2), rv(3,2) read(12,*,end=20) rv(1,3), rv(2,3), rv(3,3) read(12,*,end=20), (iatom(i), i=1,atomkind) close(12) ! Process the label list do i=1,atomkind do j=1,iatom(i) latom(j,i)=lable(i) end do end do do i=1,3 temp(i)=0.0 do j=1,3 temp(i)=temp(i)+rv(j,i)**2 end do temp(i)=sqrt(temp(i)) end do a=temp(1) b=temp(2) c=temp(3) do i=1,3 temp(3+i)=0.0 end do do j=1,3 temp(4)=temp(4)+rv(j,2)*rv(j,3) temp(5)=temp(5)+rv(j,1)*rv(j,3) temp(6)=temp(6)+rv(j,1)*rv(j,2) end do temp(4)=temp(4)/(temp(2)*temp(3)) temp(5)=temp(5)/(temp(1)*temp(3)) temp(6)=temp(6)/(temp(1)*temp(2)) alpha=radtodeg*acos(temp(4)) beta=radtodeg*acos(temp(5)) gamma=radtodeg*acos(temp(6)) 20 continue ! Open file for record, and write open (21,file=opsition) write(21,300) system write(21,300) "lattice lengths: " write(21,300) "a=", a write(21,300) "b=", b write(21,300) "c=", c write(21,300) "lattice angles: " write(21,300) "alpha=", alpha write(21,300) "beta=", beta write(21,300) "gamma=", gamma close(21) ! Read OUTCAR to process the coordinates open(unit=11,file='OUTCAR',status='OLD') open (21,file=opsition) do while(.not.eof) read(11,*,end=30) line if (index(line,'POSITION').ne.0) then read(11,*,end=30) line do i=1,atomkind do j=1,iatom(i) read(11,*,end=30) dx(j,i), dy(j,i), dz(j,i) write(21,300) latom(j,i), dx(j,i), dy(j,i), dz(j,i) end do end do end if end do close(11) close(21) 30 continue 300 format(a4,1x,3f15.9,1x,a4,1x,i4,2(1x,a2),1x,f8.4,1x,i4) stop end 增加文件名的字符定义 谢谢 |
16楼2012-03-09 10:24:50
lurencyj
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2楼2012-03-07 21:23:48
zhaohuxian
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3楼2012-03-07 21:29:07
uboat
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4楼2012-03-07 22:25:17
