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PyQuante 2 Todo List

Move over from pyquante1:

Test routine for all python and c integral routines for contracted bfs. rys/crys libint

Easy stuff to add:

  • Get cvwn working
  • Get clyp working
  • Text cpbe
  • Units for molecule.repr_html
  • repr and repr_html for basisset
  • use numpy in shapes/viewer stuff
  • Is there a redundancy in the Becke reweighting? Seems like I loop over all the atoms in the Ps loop, but also loop over all the atoms in becke_atomic_...

DFT errors

  • The slater exchange has a fairly high error (2e-6) in the test suite. Is there a bug here? The value occurs at high densities. Does not seem to be an incorrect factor value.
  • cvwn has a similar bug with the dfb value. The erroneous value occurs at 0 values of nb.

Next steps to take:

  • Wrap libxc
  • Settings to ConfigParser

Questions to consider

  • Move xyz readers into IO module?
  • Should we require scipy to gain access to the incomplete gamma functions?
  • How about scipy for the Legendre or Lebedev stuff?

Things I'd like more of

  • Itertools
  • NamedTuples
  • Cython
  • Speed
  • repr_html
  • nosetests
  • einsum