psi_numeric

class psi_numeric.PSIN(psix, grid, ndim=None, debug=False)

Numerical WaveFunction class

This class is initiated with some matrices obtained from a minimal basis analytical calculation.

Parameters

• psix (PSIX) – Wavefunction object, can be either numerical or analytical

• psi_grid (ndarray) – Wavefunction expanded on the grid

build_fock()

Builds the Fock matrix

compute_1body()

Computes all 1 body integrals

compute_2body(direct=False)

Computes the two-body matrix.

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 analytical density.

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

normalize()

Normalizes the orbitals on the grid.

optimize_psi(scf, other_psi=None)

Calculates Delta phi as Eq. 14 Becke’s paper.