Hi, I’m trying to code the DFT with psi4numpy with ks_helper.py.
I made the V potential with
sup = psi4.driver.dft_funcs.build_superfunctional(“PBE”, True)
vname = “RV”
Vpot = psi4.core.VBase.build(wfn.basisset(), sup, vname)
and tried to calculate V matrix with
ks_e = 0.0 Vpot.set_D([D]) Vpot.properties().set_pointers(D) V = V_builder(D, Vpot) if V is None: ks_e = 0.0 else: ks_e, V = V V = psi4.core.Matrix.from_array(V)
but having a problem with V_builder.
I think I need to use DFT kernel as for the V_builder.
So, my question is, is there any kernel that I can use right away?
If so, where can I find them?
Thank you in advance!
*It also will be great if someone adds psi4numpy DFT tutorial 4c GGA and Meta Kernels.