[CSC 335] Psi Function

[Andrew J. Pounds]

Some of you have told me that you are struggling with my problem on 
HW4.   Here is some python code that does 3 point Gauss-Laguerre 
integration for that problem.  Pay attention to how I scaled things in 
the problem...

import math
def fofx(x):
     r = x*0.529e-10
     Z = 1.0
     a0 = 0.529e-10
     a = 1.0 / (4.0 * math.sqrt(2.0*math.pi))*math.pow(Z/a0,3.0/2.0)
     b = 2.0 - Z/a0*r
     c = math.exp(-(Z/a0*r)/2.0)
     psi = a*b*c
     return psi*psi*math.pow(r,3)


X =  [4.15774556783479E-01,
       2.29428036027904E+00,
       6.28994508293748E+00]
W =  [7.11093009929173E-01,
       2.78517733569241E-01,
       1.03892565015861E-02]


sum = 0.0;
for i in range(0,3):
     sum +=  W[i] * fofx(X[i]) * math.exp(X[i])

print "Value of integral is " + str(sum)

print "Value of expectation value is " + str( sum * 4 * math.pi)

-- 
*/Andrew J. Pounds, Ph.D./* (pounds_aj at mercer.edu) 
<mailto:pounds_aj at mercer.edu>
/Professor of Chemistry and Computer Science/
/Director of the Computational Science Program/
/Mercer University, Macon, GA 31207/
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