minihf.scf.ghf module

minihf.scf.ghf.ghf(S, Hcore, Eri, nalpha, nbeta, energy_nuc, I_thld=500, E_thld=1e-10, D_thld=1e-08)[source]

Generalized Hartree-Fock (GHF) algorithm for non-collinear spin systems.

Parameters:

  • S (np.ndarray) – Overlap matrix.

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

  • Eri (np.ndarray) – Electron repulsion integrals (in chemists’ notation, aosym=’s8’).

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

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

  • energy_nuc (float) – Nuclear repulsion energy.

  • I_thld (int) – Maximum number of iterations.

  • E_thld (float) – Threshold for energy convergence.

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

Returns:

results – Hartree Fock calculation results.

Return type:

dict