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8Â¥: Originally posted by ÎÊÌìÂó±ý at 2014-04-21 16:38:39
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franch: ½ð±Ò+10, ллÌṩ½Å±¾¡£¡£ 2014-04-21 23:53:29
ÎÊÌìÂó±ý: ½ð±Ò+10 2014-04-23 10:05:33
franch: »ØÌûÖö¥ 2014-05-05 22:58:19
Õâ¸öͼÐèÒª×Ô¼ºÐ´½Å±¾½â¾ö£¬ÎÒÕâÀïдÁËÒ»¸öpython,½èÄãÓÃÓá£
#!/usr/bin/env python


from chargedensity import *
import numpy as np

a = ChargeDensity("CHG",format_="chgcar"
den_z = a.integrate_z_density()
z_pos = np.linspace(0,a.unitcell.cell_vec[2,2],len(den_z))
print len(den_z)
for i in range(len(den_z)):
    print z_pos,den_z
2Â¥2014-04-20 18:14:07
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ÒýÓûØÌû:
2Â¥: Originally posted by mywai520 at 2014-04-20 18:14:07
Õâ¸öͼÐèÒª×Ô¼ºÐ´½Å±¾½â¾ö£¬ÎÒÕâÀïдÁËÒ»¸öpython,½èÄãÓÃÓá£
#!/usr/bin/env python


from chargedensity import *
import numpy as np

a = ChargeDensity("CHG",format_="chgcar"
...

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3Â¥2014-04-20 21:25:56
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mywai520

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3Â¥: Originally posted by ÎÊÌìÂó±ý at 2014-04-20 21:25:56
pythonÉñÂíµÄ²»¶®¡­¡­ÄÜд³É¸öbashÂð£¿...

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