Originally posted by snoopyzhao at 2011-05-08 17:37:30:
Äã×îºÃ»¹ÊÇ°ÑÔËÐгÌÐòËùÓеĴúÂë+Êý¾ÝÎļþ´ò°ü·ÅÔÚ¸½¼þÀï°É£¬Òª²»È»£¬±ðÈËҲûÓа취²âÊÔ°¡£¬½ö½ö¿¿¿´µÄ¹¦Á¦»¹ÊDz»¹»µÄ¡­¡­

Originally posted by Gina88 at 2011-05-08 17:54:09:
¸½¼þÊÇÎÒÉÏ´«µÄCHGCAR£¬Äú¿ÉÒÔ½«Ëü¸´ÖÆһϣ¬Ò»·ÝÃüÃûΪCHGCAR1£¬ÁíÒ»·ÝÃüÃûΪCHGCAR2

program test
implicit none
integer :: i, k
integer :: line_len ! length of element line without leading and tailing space.
integer :: atomsum
character(len=80) :: line
character(len=2), dimension(:), allocatable :: element
integer, dimension(:), allocatable :: atomnum

open(unit=12, file = 'CHGCAR')

do i=1,5
read(12,*)
end do

read(12,'(a)') line
line = adjustl(line)
line_len = len_trim(line)

atomsum=1
do i=1,line_len
   if(line(i:i) == ' ' .and. line(i:i+1) /= ' ') atomsum=atomsum+1
end do

write(*,*) atomsum

allocate(element(atomsum))
allocate(atomnum(atomsum))

k = 1
do i=1,line_len
   if(line(i:i) /= ' ' .and. line(i:i+1) == ' ') then
       element(k) = line(i:i)
       k = k + 1
    end if
   if(line(i:i) /= ' ' .and. line(i:i+1) /= ' ') then
       element(k) = line(i:i+1)
       line(i+1:i+1) = ' '
       k = k + 1
    end if
end do


read(12, *) (atomnum(i), i=1,atomsum)

write(*, *) (atomnum(i), i=1,atomsum)
write(*, '(a5)') (element(i), i=1,atomsum)

end program test

Originally posted by snoopyzhao at 2011-05-08 19:31:46:
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Originally posted by snoopyzhao at 2011-05-08 17:37:30:
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Originally posted by Gina88 at 2011-05-09 00:06:17:
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ÎҵijÌÐò°´ÕÕÄú ...

integer,allocatable::atomnum(:)

do i=1,100
  atomnum(i)=0
end do

Originally posted by Gina88 at 2011-05-09 00:06:17:
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Originally posted by snoopyzhao at 2011-05-09 06:54:14:
384 160 24 ÒÔÏÂÄDz¿·ÖÊý¾ÝÖ¸µÄÊÇɶ£¿°üÀ¨ augmentation occupancies ²¿·ÖµÄÊý¾ÝÂð£¿

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Originally posted by Gina88 at 2011-05-09 09:51:06:
en£¬Ïà¼õµÄÊý¾Ý²»°üº¬augmentation occupanciesµÄÄDz¿·Ö£¬
Ïà¼õµÄÊÇ384 160 24ÒÔÏ£¬augmentation occupanciesÒÔÉϵÄÄDz¿·ÖÊý¾Ý¡£
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