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Integrals are incorrect for p-orbitals #5

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ChiCheng45 opened this issue Nov 13, 2015 · 1 comment

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ChiCheng45 commented Nov 13, 2015

print([i, j, a, b])
print(self.repulsion_dictionary[(i, j, a, b)] - self.repulsion_dictionary[(a, b, i, j)])

[5, 5, 5, 0]
-0.00660452979902
[5, 5, 5, 1]
0.00443134575288
[5, 5, 5, 2]
-0.0181860365038

The integrals with p-orbitals aren't producing the correct numbers.

ChiCheng45 self-assigned this

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ChiCheng45 commented Nov 14, 2015

fixed

ChiCheng45 closed this as completed

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