psi_optimization

class psi_optimization.PSIO(psin)

Class for wavefunction optimization. Solves \(\Psi = a \Psi + \Delta \Psi\) using a N2-Dim linear variational optimization

build_fock()

Builds the Fock matrix

compute_1body()

Computes all 1 body integrals

compute_2body(direct=False)

Computes the two-body matrix.

compute_cor2species(other_psi)

Computes the exchange correlation matrix

Args:

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(wf, scf, other_wf=None)

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