i see mo_transform but the arguments aren’t documented. i’ll take a look at the numpy site for examples - originally i was looking through the c++ code for building a plugin but that seems less documented.
i don’t need the MO amplitudes at lots of locations for my purpose, although it would be nice to plot a transformation of them that i have in mind for understanding. does the psi4numpy site have an example of getting MO amplitudes?
thanks @hokru! your amplitude gist at least gives me a starting point for MO amplitudes, though if i may make a feature request, i’d love to see that sort of thing become part of psi4. being able to plot and see orbitals can give some greater understanding of what’s going on. i’ll see if there’s an issue on github that i can +1 on, otherwise i’ll open one.
looks like mo_transform is for 2-electron integrals (4-orbital inner products), and i only need 1-electron (2-orbital) products for the dipole. i guess it would be something like this (using this as an example):
C = np.asarray(wfn.Ca()) # restricted only
dipole_ao = mints.ao_dipole()
dipole_mo = [np.einsum('uj,vi,uv', C, C, dao) for dao in dipole_ao]
i’ll try a few things and check out slack if i get stuck. thanks for the help!