qrunch.chemistry.orbital_optimizers

Module containing orbital optimizers.

Modules

creator	Module containing builders for orbital optimizers.
gradient_creator	Gradient calculator sub-creator for orbital optimizers.
local_gradient_calculator	Module dedicated to local approximation-based orbital optimization gradient and Hessian computations.
newton_orbital_optimizer	Module containing an orbital optimizer implementation using Newton's method.
reduced_density_matrices	Module for reduced density matrix (RDM) calculators.
reduced_density_matrices_protocols	Module for reduced density matrix (RDM) calculators.