Searching for the code of PySCF handling spherical harmonic/Cartesian basis #2740
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If the type of the set basis is different (spherical harmonics type or Cartesian type), PySCF will also perform different treatments and obtain different electronic integrals. I'm quite curious about how PySCF handles these two types respectively. May I ask where I can find the corresponding code for this process? |
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That's handled in libcint. pyscf just calls intors with |
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Thank you. |
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That's handled in libcint. pyscf just calls intors with
_cartor_sphsuffix. See https://github.com/sunqm/libcint/blob/master/src/cart2sph.h