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1 f  =   57.411351 THz   360.726156 2PiTHz 1915.036473 cm-1   237.434347 meV
             X         Y         Z           dx          dy          dz
     11.185417 13.455304 10.654821    -0.660109   -0.666449   -0.332733  
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2 f  =   33.141990 THz   208.237266 2PiTHz 1105.497764 cm-1   137.064303 meV
             X         Y         Z           dx          dy          dz
     11.185417 13.455304 10.654821    -0.020412    0.018883   -0.002727  
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   3 f  =   30.073705 THz   188.958660 2PiTHz 1003.150784 cm-1   124.374891 meV
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Îļþ¼û¸½¼þ¡£[ Last edited by jjdg on 2011-9-24 at 14:24 ]
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snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

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¡ï ¡ï ¡ï
ÓàÔó³É(½ð±Ò+3): лл²ÎÓëÓ¦Öú£¡ 2011-09-28 10:32:40
ÒýÓûØÌû:
1Â¥: Originally posted by °¢÷ìÀ­ at 2011-09-23 11:02:50:
1 f  =   57.411351 THz   360.726156 2PiTHz 1915.036473 cm-1   237.434347 meV
             X         Y         Z           dx          dy          dz
     11.185417 13.455304 10.654821    -0.66010 ...

²Å¿´µ½ÊǼӺͣ¬ºÇºÇ¡­¡­£¬ÉÔ΢¸ÄÁËÒ»ÏÂÇ°ÃæµÄ³ÌÐò£º
CODE:
program car
   implicit none
   character(len=80) :: line
   real, dimension (:), allocatable :: Hz
   integer :: ios, n
   
   open(unit = 11, file = 'car.txt', status = 'old')
   
   n = 0
   do
      read(11, '(a)', iostat = ios) line
      if (ios /= 0) exit
      if (index(line, 'f  =  ') /= 0) n = n + 1
   end do
   
   allocate(Hz(n))
   
   rewind(11)
   
   n = 0
   do
      read(11, '(a)', iostat = ios) line
      if (ios /= 0) exit
      if (index(line, 'f  =  ') /= 0) then
          n = n + 1
          read(line, '(tr11,f10.6)') Hz(n)
      end if
   end do
   
!  write(*,*) Hz

   write(*,*) sum(Hz)

   write(*,*) 0.5 * 4.13566743E-15  * sum(Hz) * 1.0E10

end program car

4Â¥2011-09-23 22:30:44
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 7 ¸ö»Ø´ð

snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

°¢÷ìÀ­(½ð±Ò+5): µÈ´ýÄúµÄ°ïÖú£¬ÄÜ·ñд³ÌÐò²¢¼ÓÉÏ×¢ÊÍÎÒÒ²Ïëѧϰд³ÌÐò¡£Ð»Ð»ÄúµÄ¹Ø×¢¡£ 2011-09-23 16:02:13
Õâ¸öºÜ¼òµ¥°É£¬ÏÖÔÚûÓÐʱ¼ä£¬Èç¹ûÍíÉÏ֮ǰûÓÐÈ˰ïÄ㣬ÎÒÔÙÀ´£¬ºÇºÇ¡­¡­
2Â¥2011-09-23 14:13:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï ¡ï
ÓàÔó³É(½ð±Ò+2): лл²ÎÓëÓ¦Öú£¡ 2011-09-28 10:32:26
ÒòΪÎÒ²»Ï²»¶Ð´×¢ÊÍ£¬¶øÇÒ³ÌÐòºÜ¼òµ¥£¬ËùÒԾͲ»Ð´Á˰ɣ¬ºÇºÇ¡­¡­
CODE:
program car
   implicit none
   character(len=80) :: line
   real, dimension (:), allocatable :: Hz
   integer :: ios, n
   
   open(unit = 11, file = 'car.txt', status = 'old')
   
   n = 0
   do
      read(11, '(a)', iostat = ios) line
      if (ios /= 0) exit
      if (index(line, 'f  =  ') /= 0) n = n + 1
   end do
   
   allocate(Hz(n))
   
   rewind(11)
   
   n = 0
   do
      read(11, '(a)', iostat = ios) line
      if (ios /= 0) exit
      if (index(line, 'f  =  ') /= 0) then
          n = n + 1
          read(line, '(tr11,f10.6)') Hz(n)
      end if
   end do
   
   write(*,*) Hz

   write(*,*) 0.5 * 4.13566743E-15  * Hz * 1.0E10

end program car

3Â¥2011-09-23 18:32:11
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

snoopyzhao

ÖÁ×ðľ³æ (Ö°Òµ×÷¼Ò)

¡¾´ð°¸¡¿Ó¦Öú»ØÌû

¡ï
°¢÷ìÀ­(½ð±Ò+5): ·Ç³£¸ÐлÄúµÄÈÈÐİïÖú£¬¿ÉνÊǾ«ÒæÇ󾫡£ÓÉÖԵرíʾ¸Ðл¡£ÎÊÌâÒѳɹ¦½â¾ö¡£ 2011-09-24 10:05:23
ÓàÔó³É(½ð±Ò+1): ÐÁ¿àÁË£¡ 2011-09-28 10:32:57
Ò»¸ö¸ü¼Ó¼òµ¥µÄ°æ±¾£º
CODE:
program car
   implicit none
   character(len=80) :: line
   real :: Hz, total
   integer :: ios
   
   open(unit = 11, file = 'car.txt', status = 'old')
   
   total = 0.0
   do
      read(11, '(a)', iostat = ios) line
      if (ios /= 0) exit
      if (index(line, 'f  =  ') /= 0) then
         read(line, '(tr11,f10.6)') Hz
         total = total + Hz
      end if
   end do
   
   write(*,*) total

   write(*,*) 0.5 * 4.13566743E-15  * total * 1.0E10

end program car

5Â¥2011-09-23 22:34:27
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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