Currently a coarse RHF program is finished. But the most important thing is that cooperating with LIBINT correctly.
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The integration of LIBINT (the libint2py API) is not elegant enough. I am forced to use a second sorting algorithm after the generation of the integrals.
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The python API
molecule
is also very simple. -
The RHF program has a inefficient procedure to deal with the eri. Perhaps a better algorithm exists.
- Finish the first stable version of libint2py. Separathe the HF program out.