I would like to evaluate a scalar function on a DFT grid and get a representation in the AO basis.
In the manual, I found psi4.core.NumIntHelper.potential_integral(), which seemed custom-made for this purpose. However, I don’t understand the expected data type:
Indeed, I am not even 100% sure whether potential_integral() is what I want:
- Evaluate a function on the DFT grid.
- Pass the vector (array) with function values into the grid-integrate-function or grid object, and have Psi4 work out the AO representation.
An example would be very much appreciated.
For the grid creation, I follow psi4numpy:
basis = psi4.core.BasisSet.build(mol, “ORBITAL”, psi4.core.get_global_option(“BASIS”))
sup = psi4.driver.dft.build_superfunctional(“PBE”, True)
Vpot = psi4.core.VBase.build(basis, sup, “RV”)
xs, ys, zs, ws = Vpot.get_np_xyzw()
Evaluate my potential or other scalar function on the grid.
Vgrid = Eval_potential(xs, ys, zs)
Get a matrix object nAO-by-nAO
V_AO_rep = ?
All the best,