quemb.molbe.helper.get_scfObj

quemb.molbe.helper.get_scfObj(h1, Eri, nocc, dm0=None)

Initialize and run a restricted Hartree-Fock (RHF) calculation.

This function sets up an SCF (Self-Consistent Field) object using the provided one-electron Hamiltonian, electron repulsion integrals, and number of occupied orbitals. It then runs the SCF procedure, optionally using an initial density matrix.

Parameters:

  • h1 (ndarray) – One-electron Hamiltonian matrix.

  • Eri (ndarray) – Electron repulsion integrals.

  • nocc (int) – Number of occupied orbitals.

  • dm0 (ndarray, optional) – Initial density matrix. If not provided, the SCF calculation will start from scratch. Defaults to None.

Returns:

mf_ – The SCF object after running the Hartree-Fock calculation.

Return type:

RHF