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ifilot / pyqint

Python package for evaluating integrals of Gaussian type orbitals in electronic structure calculations
https://pyqint.imc-tue.nl
GNU General Public License v3.0
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Feature/spherical harmonics #39

Closed moritzgubler closed 1 month ago

moritzgubler commented 3 months ago

Hi

I used Horton: documentation, conversion tool to construct the conversion coefficients from cartesian to spherical gaussian orbitals.

Using these coefficients I implemented def add_spherical_gto(self, c, alpha, l, m): in pyqint/cgf.py which adds a normalized, real spherical harmonic function. I also added a test in tests/test_cgf.py where I check if the overlap matrix of all spherical gaussian orbitals is the identity matrix which it is.

Let me know if you also like this feature or if you have any other suggestions for improving this feature.

ifilot commented 2 months ago

Thank you very much for this pull request. I appreciate the contribution! I will need a bit of time to process it all before I can approve it. I'll make sure to let you know.