forte2.base_classes.ci_base

Module Contents

class forte2.base_classes.ci_base.CIBase

Bases: forte2.base_classes.active_space_solver.ActiveSpaceSolver

Base class for (state-averaged) CI-type active-space solvers.

Provides the representation-agnostic orchestration shared by all concrete solvers: root/state bookkeeping, state-averaged RDMs, and cumulants. These methods assume the subclass populates the following in its _startup/run:

• self.norb : number of active orbitals

• self.evals_flat : flat array of eigenvalues over all roots

• self.sub_solvers : list of per-state worker objects, each exposing nroot and make_{1,2,3}rdm(root) returning the spin-free RDMs.

Subclasses implement the eigensolve and RDM primitives (run, reset_eigensolver, get_convergence_status, make_sf_*/make_sd_*).

first_run: bool = True

executed: bool = False

compute_average_energy()

Compute the average energy from the CI roots using the weights.

Returns:

float

Average energy of the CI roots.

make_average_1rdm()

Make the average spin-free one-particle RDM from the CI vectors.

Returns:

NDArray

Average spin-free one-particle RDM.

make_average_2rdm()

Make the average spin-free two-particle RDM from the CI vectors.

Returns:

NDArray

Average spin-free two-particle RDM.

make_average_3rdm()

Make the average spin-free three-particle RDM from the CI vectors.

Returns:

NDArray

Average spin-free three-particle RDM.

make_average_2cumulant()

make_average_3cumulant()

make_average_cumulants()

abstractmethod run()

abstractmethod reset_eigensolver()

abstractmethod get_convergence_status()

abstractmethod make_1rdm(left_root: int, right_root: int | None = None)

abstractmethod make_2rdm(left_root: int, right_root: int | None = None)

class forte2.base_classes.ci_base.RelCIBase

Bases: forte2.base_classes.active_space_solver.RelActiveSpaceSolver

first_run: bool = True

executed: bool = False

compute_average_energy

make_average_1rdm

make_average_2rdm

make_average_3rdm

make_average_2cumulant

make_average_3cumulant

make_average_cumulants

abstractmethod run(use_asym_ints=False)

abstractmethod reset_eigensolver()

abstractmethod get_convergence_status()

abstractmethod make_1rdm(left_root: int, right_root: int | None = None)

abstractmethod make_2rdm(left_root: int, right_root: int | None = None)