qrunch.quantum.algorithms.second_quantization.orbital_optimizers

Module for orbital optimization algorithms.

Modules

creator	The main builder for orbital optimizers.
creators_impls	Module containing builders for orbital optimizers.
gradient_calculator	Module dedicated to general (full-domain) orbital optimization gradient and Hessian computations.
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.
protocols	Protocols for orbital optimizers.
reduced_density_matrices	Module for reduced density matrix (RDM) calculators.
reduced_density_matrices_protocols	Module for reduced density matrix (RDM) calculators.
simple_orbital_optimizer	Module containing the simple orbital optimizer.
utils	Utility functions for orbital optimization.