Feature/spherical harmonics #39
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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. |
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* Initial commit new compilation procedure * Feature/spherical harmonics (#39) * add coefficients for spherical harmonics * add spherica gto * also add test * more docs * test for valid input --------- Co-authored-by: Moritz Gubler <[email protected]> * Incrementing version number * Changing names --------- Co-authored-by: moritzgubler <[email protected]> Co-authored-by: Moritz Gubler <[email protected]>
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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):inpyqint/cgf.pywhich adds a normalized, real spherical harmonic function. I also added a test intests/test_cgf.pywhere 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.