Dplot output charge density, total number of electron incorrect


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Just Got Here
8:42:16 AM PDT - Wed, Oct 16th 2013
Dear NwChem Users,

I want to calculate the total charge density in a cube file by mp2 method. While, after I have this done, I integrate all the charge density, but it is not the total number of electron in the system. Is there something wrong with my input file?

Here is my input file and sum charge script.

Yi Yao

mp2.nw

=

start nacl

geometry
 na 0 0 0

 cl 2.0 0 0
end

basis
 * library 6-311G**
end

mp2
 freeze core
end

task mp2

dplot
 TITLE CHARGE_DENSITY

 vectors nacl.movecs

  LimitXYZ

-7.5 7.5 100

-7.5 7.5 100

-7.5 7.5 100

 spin total

 gaussian

 output nacl.cube
end

task dplot


sum_charge.py

=

import sys,math

cube_file_name = sys.argv[1]

cube_file = file(cube_file_name)

init =[0,0,0]
npix =[0,0,0]
dpix =[0,0,0]
sumcharge = 0

          1. READ THE HEAD INFORMATION
cube_file.readline()
cube_file.readline()
line = cube_file.readline()
words = line.split()
natoms = int(words[0])
for i in range(3):
   init[i] = float(words[i+1])
for i in range(3):
   line = cube_file.readline()

   words = line.split()

   npix[i] = int(words[0])

   dpix[i] = float(words[i+1])
  1. print init, npix, dpix,
for i in range(natoms):
   cube_file.readline(),

for i in range(npix[0]):
   #print i

   for j in range(npix[1]):

       for k in range(int(math.ceil(npix[2]/6.0))):

           line = cube_file.readline()

           words = line.split()

           for word in words:

               sumcharge += float(word)
total_charge = sumcharge*dpix[0]*dpix[1]*dpix[2]
print total_charge
cube_file.close()