Electron Integrals for Orthogonalized Basis

1

Hello.
I am a master student studying quantum computer.
and I am trying to utilize PSI4 python for my quantum simulation for molecular systems.

I need one- and two- electronic integrals, so I referred to the following tutorial using Mintshelper.
https://github.com/psi4/psi4numpy/blob/master/Tutorials/01_Psi4NumPy-Basics/1e_mints-helper.ipynb

But I want to orthogonalize the basis with the method like Gram-Schmidt and produce new electronic integrals.
(Here, orthogonalization means that the procedure to make the overlap matrix as an identity matrix.)

Is there any feature supporting this function in psi4?

2

Are you talking about orthogonalizing the basis of atomic orbitals?

3

I want the electron integrals for the orthogonalized basis of localized orbitals after the hartree-fock procedure.
Sorry for the absence of details.

4

Is your question about how you get localized orbitals or how you transform the integrals once you have the localized orbitals?

For the latter, just take the integrals in the AO/MO basis and contract each index against the tensor that expresses your localized MOs in terms of the AO/MO integrals. That’s a simple job for np.einsum.