psi_analytic

class psi_analytic.PSIA(species, point_charges, total_mass, grid=None, options=None)

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

build_fock()

Builds the Fock matrix

compute_2body(direct=False)

Computes the two-body matrix

Parameters

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

compute_c_2species_grid(other_psi)

Computes the exchange correlation matrix - numerically

Parameters

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

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

compute_guess()

Computes the density guess using the HCORE method: \(H C = e S C\)

compute_hcore()

Builds the Hcore matrix

compute_kinetic()

Computes the Kinetic matrix

compute_nuclear()

Computes the nuclear-electron potential matrix

compute_overlap()

Computes the overlap matrix

compute_transformation()

Computes the overlap matrix

compute_xc_grid(beta_psi=None)

Computes the exchange correlation - numerically only electrons

compute_xc_matrix()

Builds the exchange-correlation matrix