psi_hybrid

class psi_hybrid.PSIH(species, point_charges, total_mass, grid, psia)

Defines the Fock operator for a Hartree-Fock Calculation with hybrid calculation of integrals.

compute_2body(direct=False)

Computes the two-body matrix

Parameters

direct (bool) – Whether to calculate eris on-the-fly or not

compute_coupling(other_psi, direct=False)

Computes the two-body coupling matrix

Parameters

• other_psi (WaveFunction) – WaveFunction object for the other species.

• direct (bool) – Whether to calculate eris on-the-fly or not