vibeqc.SolverResult

class vibeqc.SolverResult(energy, method, converged=True, n_iter=0, energy_trace=<factory>, ci_coeffs=None, ci_labels=None, rdm1=None, rdm2=None, truncation_error=None, bond_dim=None, constraint_residual=None, pt2_correction=None, tc_diagnostics=None, root_energies=None, root_s2=None, selected_pt2=None, multistate=None)

Bases: object

Common result container for all non-mean-field solvers.

Fields marked method-specific are populated by individual backends and may be None.

Parameters:

• energy (float)

• method (str)

• converged (bool)

• n_iter (int)

• energy_trace (list[float])

• ci_coeffs (ndarray | None)

• ci_labels (list[tuple[int, ...]] | None)

• rdm1 (ndarray | None)

• rdm2 (ndarray | None)

• truncation_error (float | None)

• bond_dim (int | None)

• constraint_residual (float | None)

• pt2_correction (float | None)

• tc_diagnostics (dict | None)

• root_energies (list[float] | None)

• root_s2 (list[float] | None)

• selected_pt2 (list[dict] | None)

• multistate (dict | None)

__init__(energy, method, converged=True, n_iter=0, energy_trace=<factory>, ci_coeffs=None, ci_labels=None, rdm1=None, rdm2=None, truncation_error=None, bond_dim=None, constraint_residual=None, pt2_correction=None, tc_diagnostics=None, root_energies=None, root_s2=None, selected_pt2=None, multistate=None)

Parameters:

• energy (float)

• method (str)

• converged (bool)

• n_iter (int)

• energy_trace (list[float])

• ci_coeffs (ndarray | None)

• ci_labels (list[tuple[int, ...]] | None)

• rdm1 (ndarray | None)

• rdm2 (ndarray | None)

• truncation_error (float | None)

• bond_dim (int | None)

• constraint_residual (float | None)

• pt2_correction (float | None)

• tc_diagnostics (dict | None)

• root_energies (list[float] | None)

• root_s2 (list[float] | None)

• selected_pt2 (list[dict] | None)

• multistate (dict | None)

Return type:

None

Methods

__init__(energy, method[, converged, ...])

Attributes

bond_dim	Bond dimension, DMRG.
ci_coeffs	Wavefunction coefficients (determinant × configuration), CI only.
ci_labels	Determinant / configuration labels, CI only.
constraint_residual	N-representability residual norm, v2RDM.
converged	Whether the solver considers itself converged.
energy_total	Alias for energy.
multistate	mode, heff (symmetrized effective Hamiltonian), heff_asym, mixing, ss_energies, ref_energies, e2_corr, xms_rotation.
n_iter	Number of macro-iterations / sweeps taken.
pt2_correction	Perturbative correction, Selected-CI.
rdm1	1-RDM (norb, norb), if computed by the solver.
rdm2	2-RDM (norb, norb, norb, norb), if computed by the solver.
root_energies	Per-root total energies (Hartree), multi-root CASCI / SA-CASSCF / multi-state CASPT2 only.
root_s2	Per-root ⟨S²⟩ alongside root_energies (same ordering), so the .out root table shows which spin sector each averaged root lives in.
selected_pt2	Per-root Epstein-Nesbet PT2 on a selected-CI wavefunction (vibeqc.solvers.selected_ci_pt2() dicts: e_pt2, e_total, stderr, n_perturbers), requested via CASSCFOptions.pt2.
tc_diagnostics	Transcorrelated diagnostics dict.
truncation_error	Truncation error / discarded weight, DMRG.
energy	Total energy (Hartree).
method	Method name, e.g. "selected_ci", "dmrg", "v2rdm".
energy_trace	Energy trace per macro-iteration (if tracked).

energy: float

Total energy (Hartree). Always includes nuclear repulsion.

method: str

Method name, e.g. "selected_ci", "dmrg", "v2rdm".

converged: bool = True

Whether the solver considers itself converged.

n_iter: int = 0

Number of macro-iterations / sweeps taken.

energy_trace: list[float]

Energy trace per macro-iteration (if tracked).

ci_coeffs: ndarray | None = None

Wavefunction coefficients (determinant × configuration), CI only.

ci_labels: list[tuple[int, ...]] | None = None

Determinant / configuration labels, CI only.

rdm1: ndarray | None = None

1-RDM (norb, norb), if computed by the solver.

rdm2: ndarray | None = None

2-RDM (norb, norb, norb, norb), if computed by the solver.

truncation_error: float | None = None

Truncation error / discarded weight, DMRG.

bond_dim: int | None = None

Bond dimension, DMRG.

constraint_residual: float | None = None

N-representability residual norm, v2RDM.

pt2_correction: float | None = None

Perturbative correction, Selected-CI.

tc_diagnostics: dict | None = None

Transcorrelated diagnostics dict.

root_energies: list[float] | None = None

Per-root total energies (Hartree), multi-root CASCI / SA-CASSCF / multi-state CASPT2 only. energy remains the headline value (ground root, or the weighted state average for SA-CASSCF).

root_s2: list[float] | None = None

Per-root ⟨S²⟩ alongside root_energies (same ordering), so the .out root table shows which spin sector each averaged root lives in. None when not computed (diagnostic; degrades to omission).

selected_pt2: list[dict] | None = None

Per-root Epstein-Nesbet PT2 on a selected-CI wavefunction (vibeqc.solvers.selected_ci_pt2() dicts: e_pt2, e_total, stderr, n_perturbers), requested via CASSCFOptions.pt2. energy stays variational; this is the SHCI perturbative estimate on top.

multistate: dict | None = None

mode, heff (symmetrized effective Hamiltonian), heff_asym, mixing, ss_energies, ref_energies, e2_corr, xms_rotation.

Type:

Multi-state PT2 diagnostics (MS/XMS-CASPT2)

property energy_total: float

Alias for energy.