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)[source]¶

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)

__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)¶

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)

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`.
`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.
`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.

property energy_total: float¶: Alias for energy.