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| 8:42:16 AM PDT - Wed, Oct 16th 2013 |
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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
- 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])
- 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()
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