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Hidrógeno Variacional
Cálculo Variacional del Estado Fundamental del Hidrógeno
In [1]: from numpy import
linspace, zeros, array,pi
from scipy.linalg import
eigh ,eigvalsh
%matplotlib inline
from matplotlib.pyplot importplot, title, legend, show, axhline,\
xlabel, ylabel, axis, figure
In [2]: nsize =4
S= zeros((nsize,nsize))
H= zeros((nsize,nsize))
Alpha =zeros((nsize))
Ci =zeros((nsize))
In [3]: # Datos Iniciales para variacional
Alpha[0] = 13.00773
Alpha[1] = 1.962079
Alpha[2] = 0.444529
Alpha[3] = 0.1219492
In [4]: #Cálculo de Overlaps
Sij=<xi|xj>
def overlap(Alpha,p,q):
spq =( pi / (Alpha[p] + Alpha[q]) )**(3./2.)
return spq
for i in range(0,nsize):
for jin range(i,nsize):
S[i,j]=overlap(Alpha,i,j)
S[j,i]=S[i,j]
In [5]:S
Out[5]: array([[
4.19640644e-02,
9.61391815e-02,
1.12857904e-01,
1.17042513e-01],
[
9.61391815e-02,
7.16316708e-01,
1.49147774e+00,
1.85084232e+00],
[
1.12857904e-01,
1.49147774e+00,
6.64247101e+00,
1.30602054e+01],
[
1.17042513e-01,
1.85084232e+00,
1.30602054e+01,
4.62286682e+01]])
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