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Modules
diagonal_coulomb_hamiltonian module: Class for electronic structure Hamiltonians with a diagonal Coulomb term
doci_hamiltonian module: Class and functions to store interaction operators.
interaction_operator module: Class and functions to store interaction operators.
interaction_rdm module: Class and functions to store reduced density matrices.
polynomial_tensor module: Base class for representating operators that are polynomials in the fermionic ladder operators.
quadratic_hamiltonian module: Hamiltonians that are quadratic in the fermionic ladder operators.
Classes
class DOCIHamiltonian: Class for storing DOCI hamiltonians which are defined to be restrictions of fermionic operators to doubly occupied configurations.
class DiagonalCoulombHamiltonian: Class for storing Hamiltonians of the form
class InteractionOperator: Class for storing 'interaction operators' which are defined to be fermionic operators consisting of one-body and two-body terms which conserve particle number and spin.
class InteractionOperatorError: Common base class for all non-exit exceptions.
class InteractionRDM: Class for storing 1- and 2-body reduced density matrices.
class InteractionRDMError: Common base class for all non-exit exceptions.
class PolynomialTensor: Class for storing tensor representations of operators that correspond with multilinear polynomials in the fermionic ladder operators.
class PolynomialTensorError: Common base class for all non-exit exceptions.
class QuadraticHamiltonian: Class for storing Hamiltonians that are quadratic in the fermionic ladder operators.
class QuadraticHamiltonianError: Common base class for all non-exit exceptions.
Functions
antisymmetric_canonical_form(...): Compute the canonical form of an antisymmetric matrix.
general_basis_change(...): Change the basis of a general interaction tensor.
get_active_space_integrals(...): Restricts a molecule at a spatial orbital level to an active space
get_tensors_from_integrals(...): Converts one and two-body integrals into tensor form