vibeqc.CC3Result¶

class vibeqc.CC3Result(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, gradient=None, e_reference=0.0, e_correlation=0.0, residual_rms=0.0, residual_max=0.0, t1_norm=0.0, t2_norm=0.0, t3_norm=0.0, n_singles=0, n_doubles=0, n_triples=0, n_frozen_core=0, scf_trace=<factory>, amplitudes=<factory>, excitation_ranks=<factory>, cc3_trace=<factory>)[source]¶

Bases: SolverResult

Result of a dense ground-state CC3 calculation.

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)
gradient (ndarray | None)
e_reference (float)
e_correlation (float)
residual_rms (float)
residual_max (float)
t1_norm (float)
t2_norm (float)
t3_norm (float)
n_singles (int)
n_doubles (int)
n_triples (int)
n_frozen_core (int)
scf_trace (list[object])
amplitudes (ndarray)
excitation_ranks (ndarray)
cc3_trace (list[CC3Iteration])

__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, gradient=None, e_reference=0.0, e_correlation=0.0, residual_rms=0.0, residual_max=0.0, t1_norm=0.0, t2_norm=0.0, t3_norm=0.0, n_singles=0, n_doubles=0, n_triples=0, n_frozen_core=0, scf_trace=<factory>, amplitudes=<factory>, excitation_ranks=<factory>, cc3_trace=<factory>)¶

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)
gradient (ndarray | None)
e_reference (float)
e_correlation (float)
residual_rms (float)
residual_max (float)
t1_norm (float)
t2_norm (float)
t3_norm (float)
n_singles (int)
n_doubles (int)
n_triples (int)
n_frozen_core (int)
scf_trace (list[object])
amplitudes (ndarray)
excitation_ranks (ndarray)
cc3_trace (list[CC3Iteration])

Return type:

None

Methods

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

Attributes

`bond_dim`	Bond dimension, DMRG.
`ci_coeffs`	Wavefunction coefficients (determinant x configuration), CI only.
`ci_labels`	Determinant / configuration labels, CI only.
`constraint_residual`	N-representability residual norm, v2RDM.
`converged`	Whether the solver considers itself converged.
`e_corr`
`e_correlation`
`e_reference`
`e_total`
`energy_total`	Alias for `energy`.
`gradient`	Analytic nuclear gradient (n_atoms, 3) in Hartree/bohr.
`multistate`	`mode`, `heff` (symmetrized effective Hamiltonian), `heff_asym`, `mixing`, `ss_energies`, `ref_energies`, `e2_corr`, `xms_rotation`.
`n_doubles`
`n_frozen_core`
`n_iter`	Number of macro-iterations / sweeps taken.
`n_singles`
`n_triples`
`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.
`residual_max`
`residual_rms`
`root_energies`	Per-root total energies (Hartree), multi-root CASCI / SA-CASSCF / multi-state CASPT2 only.
`root_s2`	Per-root <S^2> 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`.
`t1_norm`
`t2_norm`
`t3_norm`
`tc_diagnostics`	Transcorrelated diagnostics dict.
`truncation_error`	Truncation error / discarded weight, DMRG.
`scf_trace`
`amplitudes`
`excitation_ranks`
`cc3_trace`
`energy`	Total energy (Hartree).
`method`	Method name, e.g. `"selected_ci"`, `"dmrg"`, `"v2rdm"`.
`energy_trace`	Energy trace per macro-iteration (if tracked).

e_reference: float = 0.0¶

e_correlation: float = 0.0¶

residual_rms: float = 0.0¶

residual_max: float = 0.0¶

t1_norm: float = 0.0¶

t2_norm: float = 0.0¶

t3_norm: float = 0.0¶

n_singles: int = 0¶

n_doubles: int = 0¶

n_triples: int = 0¶

n_frozen_core: int = 0¶

scf_trace: list[object]¶

amplitudes: ndarray¶

excitation_ranks: ndarray¶

cc3_trace: list[CC3Iteration]¶

property e_total: float¶

property e_corr: float¶