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sunqm / libcint

general GTO integrals for quantum chemistry
wiki.sunqm.net/libcint
Apache License 2.0
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Remove integrals from final build #108

Open marvinfriede opened 4 months ago

marvinfriede commented 4 months ago

I am using libcint in a semiempirical Python code that only requires 1-electron integrals. Is there a way to remove the more complicated integrals, or is this just not possible within the infrastructure? I already tried removing stuff from auto_intor.cl (and the src/autocode directory), but I always end up with "undefined symbols" errors when I import in Python.

Best, Marvin

sunqm commented 4 months ago

You can edit the CMakeLists.txt, https://github.com/sunqm/libcint/blob/master/CMakeLists.txt#L73 , keep the necessary files.