chicheng45 / gaussium Goto Github PK

The number of electron needs to be defined in the mol files and the rest of the program subsequently updated. Need to update the density matrix element class so that the number of electrons are not hard-coded.

https://github.com/ChiCheng45/Gaussium/blob/master/src/integrals/orbital_overlap_integral.py
Line 17,18
Or it is for primitive basis

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.

What is importance of using dict in two electron integral

The program will currently only work for a calculations with a minimal basis set. This needs to be changed. The formation of all matrix's needs changing so that they use the total number of CGFs rather than the number nuclei.

fileinputbasis needs to be changed for when a minimal basis set is not used. The CGF needs to be grouped up.

File input doesn't work for the last element in the .gbs file as there python is looking for # at the end of the file. So it doesn't pick the last element up.

Need to change how the object basis and nuclei store their coordinates. Change to store it into a 3x1 or 1x3 matrix, this just makes the code a bit tidier and It will be easier to calculate the the absolute values using,

vector_x = np.array([1,2,3,4,5])
vector_z = vector_x - vector_y
np.linalg.norm(vector_z)

or something along those lines.