minihf.scf.rohf module

minihf.scf.rohf.rohf(S, Hcore, Eri, nalpha, nbeta, energy_nuc, I_thld, E_thld, D_thld)[source]

Restricted Open-shell Hartree Fock algorithm using Roothaan equations.

Parameters:

  • S (np.ndarray) – Overlap matrix.

  • Hcore (np.ndarray) – Core Hamiltonian matrix.

  • Eri (np.ndarray) – Electron repulsion matrix.

  • nalpha (int) – Number of spin alpha electrons.

  • nbeta (int) – Number of spin beta electrons.

  • I_thld (int) – Threshold of iteration number.

  • E_thld (float) – Threshold of energy convergence.

  • D_thld (float) – Threshold of density matrix convergence.

Returns:

results – Hartree Fock calculation results.

Return type:

dict