Python API reference

The signatures below are generated from the Python docstrings for the source revision used to build this manual. A development checkout can differ from the published release docs; compare the installed version and source identity before copying an option from a newer guide.

Choose the right API layer

Goal	API or guide
Run a molecular job and write its output bundle	vibeqc.run_job; API tour
Run a crystal or slab calculation	vibeqc.run_periodic_job; periodic routes and limits
Obtain a low-level SCF result for a custom workflow	run_rhf, run_uhf, run_rks, and related drivers below
Use ASE structures, forces and optimizers	ASE integration
Solve a supplied Hermitian eigenproblem	Eigensolvers and the operator contract
Fit selected molecular semiempirical parameters	Parameter-opt, experimental and limited to its documented scope

A symbol’s presence in this index is not a capability guarantee for every method, boundary condition, derivative or solver combination. Consult the linked guide’s route table before combining options. The methods and status page distinguishes supported production routes from previews and experimental work.

Units, results and output

Native Atom coordinates are in bohr; XYZ readers accept angstrom. Native SCF energies such as RHFResult.energy are in hartree. The ASE adapter follows ASE conventions instead: positions in angstrom, energies in eV and forces in eV/angstrom. Check the specific function’s documented units before exchanging arrays between these interfaces.

Low-level drivers return result objects. Check their convergence fields before using energies, and use the output helpers explicitly when composing your own workflow. High-level job runners coordinate output files, but a written QVF archive or manifest alone does not certify convergence or the chosen electronic state. See output files for filenames, optional exports and provenance, and SCF convergence for interpreting the result.

Molecular

vibeqc.Atom
vibeqc.Molecule
vibeqc.BasisSet
vibeqc.ShellInfo
vibeqc.from_xyz	Parse an XYZ file (positions in Ångström).
vibeqc.RHFOptions
vibeqc.RHFResult
vibeqc.run_rhf	Restricted Hartree-Fock SCF on a closed-shell molecule.
vibeqc.UHFOptions
vibeqc.UHFResult
vibeqc.run_uhf	Unrestricted Hartree-Fock SCF on an open-shell molecule.
vibeqc.RKSOptions
vibeqc.RKSResult
vibeqc.run_rks	Restricted Kohn-Sham SCF on a closed-shell molecule.
vibeqc.UKSOptions
vibeqc.UKSResult
vibeqc.run_uks	Unrestricted Kohn-Sham SCF on an open-shell molecule.
vibeqc.MP2Result
vibeqc.run_mp2
vibeqc.UMP2Result
vibeqc.run_ump2
vibeqc.CCSDOptions	Python-friendly CCSD option struct with aux-basis autodetection.
vibeqc.CCSDResult
vibeqc.CCSDIteration
vibeqc.run_ccsd	Run closed-shell CCSD (and optionally CCSD(T)).
vibeqc.chemical_core_orbital_count	Return the published element-based frozen-core orbital count.
vibeqc.CC3Options	Controls for the dense ground-state CC3 iteration.
vibeqc.CC3Result	Result of a dense ground-state CC3 calculation.
vibeqc.CC3Iteration	One CC3 T1/T2 iteration.
vibeqc.cc3	Solve ground-state CC3 for a canonical closed-shell reference.

Input / output workflow

High-level “run a job” driver plus external-format writers.

vibeqc.run_job	Run a vibe-qc SCF job and write the standard output files.
vibeqc.run_qcschema	Run a QCSchema atomic input and optionally write an atomic result JSON.
vibeqc.read_qcschema	Read a QCSchema JSON document from disk.
vibeqc.write_qcschema	Write a QCSchema molecule, atomic input, or atomic result to JSON.
vibeqc.molecule_from_qcschema	Construct a native molecule from QCSchema molecule data.
vibeqc.molecule_to_qcschema	Return a QCSchema molecule with the native atom order and Bohr positions.
vibeqc.write_molden	Write geometry, basis, and molecular orbitals to a Molden-format file.
vibeqc.write_orca_hess	Write a vibe-qc HessianResult to an ORCA-format .hess file.
vibeqc.write_xyz_trajectory	Write a sequence of Molecule frames as a multi-XYZ trajectory file.
vibeqc.write_opt_trajectory	Write a geometry-optimization history as a multi-XYZ trajectory with per-step energies on the comment line.
vibeqc.normal_mode_trajectory	Generate a list of Molecule frames sampling one vibrational normal mode for animated visualization.
vibeqc.format_scf_trace	Return a multi-line SCF report with a convergence summary.
vibeqc.log_scf_trace	Emit the SCF trace through the logging module.

The trajectory trio above (Phase M2) writes the multi-XYZ format that moltui, ASE, OVITO, Avogadro, and PyMOL all read directly:

• :func:vibeqc.write_xyz_trajectory, generic multi-frame writer.

• :func:vibeqc.write_opt_trajectory, geometry-optimization history with auto-formatted comment lines ("step N  E = …  |grad| = …"). Default extension .opt by ORCA-style convention; on-disk format is identical to a plain multi-XYZ.

• :func:vibeqc.normal_mode_trajectory, discretise one vibrational mode into n_frames displaced geometries for an animated normal-mode movie. Pair with :func:~vibeqc.write_xyz_trajectory.

IAO population analysis

See IAO charges and IAO-Wiberg bonds for conventions, validation and supported determinants.

vibeqc.iao_population.IAOAnalysis	A full atom partition, or an explicit reason it is unavailable.
vibeqc.iao_population.analyse_iao	Analyze a converged molecular RHF/RKS/UHF/UKS result, without localization.
vibeqc.iao_population.analyse_iao_occupied	Analyze unit-occupied, S-orthonormal MO columns in the supplied AO order.
vibeqc.bond_analysis.iao_wiberg_bond_orders	Spin-resolved Wiberg indices in labeled orthonormal IAO bases.

Integrals, basis, XC

vibeqc.compute_overlap
vibeqc.compute_kinetic
vibeqc.compute_nuclear
vibeqc.compute_eri
vibeqc.compute_gradient	RHF analytic nuclear gradient (Ha/bohr, per atom).
vibeqc.compute_gradient_uhf	UHF analytic nuclear gradient (Ha/bohr, per atom).
vibeqc.compute_gradient_rks	RKS analytic nuclear gradient (Ha/bohr, per atom).
vibeqc.compute_gradient_uks	UKS analytic nuclear gradient (Ha/bohr, per atom).
vibeqc.Functional
vibeqc.XCKind
vibeqc.define_functional	Register a user-defined XC functional alias at runtime.
vibeqc.define_external_functional	Register a differentiable full-grid XC provider.
vibeqc.ensure_skala_model	Return a verified local model, downloading it atomically if needed.
vibeqc.skala_model_provenance	Return the immutable source and integrity record stored with the model.
vibeqc.SKALA_FUNCTIONAL	str(object='') -> str str(bytes_or_buffer[, encoding[, errors]]) -> str
vibeqc.SKALA_MODEL_REVISION	str(object='') -> str str(bytes_or_buffer[, encoding[, errors]]) -> str
vibeqc.SKALA_MODEL_SHA256	str(object='') -> str str(bytes_or_buffer[, encoding[, errors]]) -> str
vibeqc.build_grid
vibeqc.Grid
vibeqc.GridOptions
vibeqc.evaluate_ao
vibeqc.evaluate_ao_with_gradient

The SKALA constants identify the immutable checkpoint selected by functional="skala-1.1". Model download is lazy: importing the module or calling skala_model_provenance() does not import PyTorch or access the network. See the SKALA-1.1 user guide for the grid, cache, route, and reproducibility contracts.

Periodic

vibeqc.PeriodicSystem
vibeqc.LatticeCell
vibeqc.LatticeMatrixSet
vibeqc.LatticeSumOptions
vibeqc.CoulombMethod
vibeqc.BlochKMesh
vibeqc.BandDiag
vibeqc.direct_lattice_cells
vibeqc.bloch_sum
vibeqc.monkhorst_pack	Build a legacy BlochKMesh Monkhorst-Pack mesh.
vibeqc.diagonalize_bloch
vibeqc.compute_overlap_lattice
vibeqc.compute_kinetic_lattice
vibeqc.compute_nuclear_lattice
vibeqc.nuclear_repulsion_per_cell
vibeqc.compute_nuclear_erfc_lattice
vibeqc.EwaldOptions
vibeqc.ewald_point_charge_energy
vibeqc.ewald_nuclear_repulsion
vibeqc.build_jk_gamma_molecular_limit
vibeqc.build_fock_2e_real_space
vibeqc.build_xc_periodic
vibeqc.real_space_density_from_kpoints
vibeqc.PeriodicRHFOptions
vibeqc.PeriodicRHFResult
vibeqc.run_rhf_periodic_gamma	Γ-only closed-shell RHF for a periodic system (molecular-limit regime).
vibeqc.PeriodicSCFOptions
vibeqc.run_rhf_periodic	Native multi-k RHF with optional result/QVF READ source.
vibeqc.PeriodicKSOptions
vibeqc.PeriodicKSResult
vibeqc.run_rks_periodic	Multi-k closed-shell periodic Kohn-Sham SCF (DIRECT_TRUNCATED).
vibeqc.AtomicRadialGrid	Per-atom radial x Lebedev quadrature grid.
vibeqc.default_alpha_for_element	Mura-Knowles radial scale a (bohr) for element Z.
vibeqc.lebedev_supported_orders	Return the Lebedev orders scipy.integrate.lebedev_rule supports.

The AtomicRadialGrid family (per-atom Mura-Knowles radial × Lebedev-Laikov angular quadrature) is the M3b-aug-A infrastructure for GAPW augmentation, wired into the SCF via run_periodic_job’s GAPW dispatch (per-atom augmentation correction for all-electron accuracy). See gapw.md for the user-facing surface and vibeqc.periodic_gapw_atomic_grid for the module-level entry.

Crystal / symmetry

vibeqc.Crystal
vibeqc.SpaceGroup
vibeqc.SymmetryOp
vibeqc.IrreducibleKMesh
vibeqc.SymmetriseReport	Metadata describing a periodic-structure symmetrisation.
vibeqc.SymmetriseResult	Return value of symmetrise().
vibeqc.SymmetrisedOrbitIntegralResult	Result bundle for GS3 standardise-then-compress helpers.
vibeqc.analyze_symmetry
vibeqc.attach_symmetry
vibeqc.detect_spacegroup	Return spglib's space-group analysis without mutating system.
vibeqc.symmetrise	Standardise and idealise a 3D periodic structure via spglib.
vibeqc.to_primitive
vibeqc.irreducible_kpoints
vibeqc.compute_overlap_lattice_symmetrised_with_orbits	Standardise system and build orbit-compressed overlap S(g).
vibeqc.compute_kinetic_lattice_symmetrised_with_orbits	Standardise system and build orbit-compressed kinetic T(g).
vibeqc.compute_nuclear_lattice_symmetrised_with_orbits	Standardise system and build orbit-compressed nuclear V(g).
vibeqc.read_cif	Parse a CIF file into a Crystal.
vibeqc.read_poscar	Parse a VASP 5 POSCAR/CONTCAR file into a Crystal.
vibeqc.write_poscar	Write a Crystal to VASP 5 POSCAR (Direct coordinates, Å lattice).
vibeqc.spglib_version

Properties

vibeqc.mulliken_charges	Mulliken atomic partial charges q_A = Z_A - S_{mu in A} (P.S)_mumu.
vibeqc.loewdin_charges	Löwdin (symmetric-orthogonalization) atomic partial charges.
vibeqc.mayer_bond_orders	Mayer bond-order matrix, shape (n_atoms, n_atoms).
vibeqc.dipole_moment	Electric dipole moment of a converged SCF calculation.
vibeqc.DipoleMoment	Dipole moment components in atomic units (e.bohr), plus Debye.
vibeqc.center_of_mass	Center of mass (bohr).
vibeqc.compute_dipole
vibeqc.DipoleIntegrals

Live progress, runtime manifest, and perf log

Observability surface: defeats output buffering on long runs, pins the runtime environment alongside every job, writes a post-mortem perf breakdown when opted in, exposes a verbosity knob plus a stdlib logging adapter, writes a machine-readable NDJSON convergence log, writes a crash dump on SCF failure, and records the external-program validation boundary in the .system manifest.

run_job accepts verbose: int = None (PySCF-convention 0..9; None reads $VIBEQC_VERBOSE, default 4) and use_logging: bool = False (route emits through logging.getLogger("vibeqc.run_job"), banners + milestones land at INFO, per-iter SCF rows at DEBUG, warnings at WARNING). The same verbose= kwarg is threaded through every periodic SCF entry point (run_rhf_periodic_gamma_ewald3d, run_rks_periodic_multi_k_ewald3d, …) so direct callers of the lower-level drivers can dial verbosity without going through run_job. See docs/user_guide/output_files.md § “Verbosity” for the level table.

vibeqc.ProgressLogger	Per-stage progress emitter for long-running calculations.
vibeqc.resolve_progress	Normalize the progress= argument every SCF entry point takes.
vibeqc.system_info	Collect the runtime environment as a nested dict.
vibeqc.write_system_manifest	Write the per-job system manifest next to out_path.
vibeqc.PerfTracker	Accumulator for per-phase wall/CPU timings, per-iteration SCF rows, and memory snapshots over the course of a calculation.
vibeqc.PerfScope	Context manager that times its body and pushes the wall + CPU delta into the currently active PerfTracker.
vibeqc.perf_log	Activate a fresh PerfTracker for the duration of the block; write the formatted report to path on exit.
vibeqc.active_tracker	The currently active PerfTracker, or None if no perf_log() block is open.
vibeqc.format_perf_report	Render tracker as the on-disk perf report text.
vibeqc.StructuredLog	One-record-per-line NDJSON writer with line-flushed I/O.
vibeqc.structured_log	Activate a fresh StructuredLog for the duration of the block; close on exit.
vibeqc.active_structured_log	The currently active StructuredLog, or None if no structured_log() block is open.
vibeqc.run_fingerprint	A short hex digest summarizing a job's identifying inputs.
vibeqc.dump_on_failure	Write {out_stem}.dump (TOML) plus binary attachments capturing the last known SCF state.
vibeqc.load_dump	Parse a .dump TOML file and load its sibling .npy attachments.
vibeqc.classify_failure	Return a one-line likely_cause string for the dump's [hint] section.
vibeqc.crash_dump_context	Register a crash-dump stem for the duration of the block.

ProgressLogger is wired into every periodic SCF entry point (and into run_job); system_info() / write_system_manifest() are the public hooks for users driving the SCF drivers directly without run_job. perf_log() is the context-manager entry point for post-mortem perf logging, paired with PerfScope for instrumenting custom code. structured_log() is the v0.6 NDJSON entry point, one JSON record per SCF transition, format-stable, jq-friendly. dump_on_failure() / load_dump() are the v0.6 crash-dump pair: a snapshot on disk when an SCF fails ungracefully, round-trippable via load_dump() for bit-for-bit failure reproduction. See docs/user_guide/output_files.md for the user-facing walkthrough.

Memory budget

vibeqc.MemoryEstimate	Peak memory estimate for a calculation.
vibeqc.InsufficientMemoryError	Raised by check_memory when the estimate exceeds available RAM and the caller did not request an override.
vibeqc.estimate_memory	Peak memory estimate for method.
vibeqc.check_memory	Abort if estimate.total_bytes > available and allow_exceed is false.
vibeqc.available_memory_bytes	Best-effort available-RAM probe for the current process.
vibeqc.format_memory_report	One-stop formatter for the run_job output block.

Version & banner

vibeqc.VIBEQC_VERSION	str(object='') -> str str(bytes_or_buffer[, encoding[, errors]]) -> str
vibeqc.banner	Return the full banner as a single string, no trailing newline.
vibeqc.print_banner	Print the banner to file (default: stdout).
vibeqc.library_versions	Return the version strings of vibe-qc itself and its native dependencies.
vibeqc.build_info	Return git provenance for the current build, or empty mapping if no .git/ is available (e.g. installed wheel).
vibeqc.codename_for_version	Return the codename for a given vibe-qc release version, or None if no codename is assigned.
vibeqc.enforce_runtime_pin_from_env	Fail early when the current build does not match an opt-in pin.
vibeqc.libint_version
vibeqc.libxc_version
vibeqc.spglib_version

Note

Reach the provenance helpers through the package root, as listed above. vibeqc.banner is the banner() function, which shadows the vibeqc.banner submodule – so from vibeqc import banner followed by getattr(banner, "build_info") finds nothing rather than raising. Every public name of the submodule is re-exported here, so the submodule is never needed; if you genuinely want the module object, use importlib.import_module("vibeqc.banner").

Basis-set utilities

vibeqc.basis_crystal

CRYSTAL-format basis-set parser and NWChem/.g94 emitter.

Bands, DOS, plotting

vibeqc.KPath	A discretised k-path -- sequence of k-points with cumulative arc length (for the x-axis when plotting) and labeled high-symmetry points (for the x-axis tick marks).
vibeqc.BandStructure	Eigenvalues at every k along a path.
vibeqc.DensityOfStates	Total density of states.
vibeqc.kpath_from_segments	Stitch a piecewise-linear k-path through high-symmetry points.
vibeqc.band_structure	Sample a real-space Fock matrix along a k-path.
vibeqc.band_structure_hcore	Non-interacting (Hcore) band structure: eigenvalues of T + V at every k-point.
vibeqc.density_of_states	Total DOS computed by Gaussian-broadening every eigenvalue of F(k) over kmesh onto an energy grid.
vibeqc.density_of_states_hcore	Non-interacting DOS for a system on a Monkhorst-Pack mesh.
vibeqc.plot.band_structure_figure	Draw a band-structure plot.
vibeqc.plot.dos_figure	Draw a density-of-states plot.
vibeqc.plot.bands_dos_figure	Combined band structure + DOS panel -- the standard solid-state layout (bands on the left with shared y-axis to a horizontal DOS on the right).

Volumetric output

vibeqc.CubeGrid	Uniform axis-aligned grid in bohr.
vibeqc.make_uniform_grid	Wrap an axis-aligned box around the molecule with padding bohr of headroom and a cubic voxel of spacing bohr.
vibeqc.write_cube_density	Write the total electron density r(r) = <D, chi⊗chi> to a Gaussian cube file.
vibeqc.write_cube_mo	Write a single molecular orbital phi_index(r) to a cube file.
vibeqc.write_cube_mos	Write a stack of MOs in a single multi-value cube file.
vibeqc.write_xsf_structure	Write a structure-only XSF file.
vibeqc.write_xsf_volume	Write a periodic XSF file with a single 3D scalar grid.
vibeqc.write_bxsf	Write a BXSF file (band XSF) for Fermi-surface visualization in XCrySDen.

SCF accelerators + initial guess

vibeqc.SCFAccelerator
vibeqc.InitialGuess
vibeqc.ADIIS
vibeqc.EDIIS
vibeqc.SCFMode
vibeqc.NewtonOptions
vibeqc.SOSCFOptions
vibeqc.SmearingOptions	Canonical user-facing smearing configuration.

Wavefunction methods (non-mean-field solvers)

The vibeqc.solvers family: Full CI, Selected CI, DMRG, variational 2-RDM, and the transcorrelated Hamiltonian.

vibeqc.Hamiltonian	One- and two-electron integrals in an orthonormal spatial-orbital basis.
vibeqc.solve_selected_ci	One-shot Selected-CI solve.
vibeqc.SelectedCIOptions	Options for the Selected-CI solver.
vibeqc.solve_dmrg
vibeqc.DMRGOptions	Options for the DMRG solver.
vibeqc.solve_v2rdm	One-shot v2RDM solve.
vibeqc.V2RDMOptions	Options for the v2RDM solver.
vibeqc.build_transcorrelated_hamiltonian	Apply the transcorrelated similarity transformation to a Hamiltonian.
vibeqc.TranscorrelatedOptions	Options for the transcorrelated Hamiltonian builder.
vibeqc.SolverResult	Common result container for all non-mean-field solvers.
vibeqc.CISDOptions	CISD options for run_job(method="cisd") / citype="cisd".
vibeqc.CISDResult	Result of a fixed-space CISD (or CIS, max_excitation=1).
vibeqc.cisd	Run fixed-space CISD on an MO-basis Hamiltonian.
vibeqc.solvers.generate_determinants	Generate all determinants for nalpha a + nbeta b electrons in norb orbitals.
vibeqc.solvers.build_hamiltonian_matrix_unrestricted	Build the full CI Hamiltonian matrix in the unrestricted determinant basis.
vibeqc.solvers.diagonal_matrix_element_unrestricted	<D|H|D> for an unrestricted determinant.
vibeqc.get_hf_orbital_provider	Run vibe-qc's RHF and return the MO coefficient matrix.
vibeqc.build_hamiltonian_mo	Build a Hamiltonian in the MO basis.
vibeqc.solvers.transform_hamiltonian	Transform a Hamiltonian into a new orthonormal basis given by C.

Composite methods (3c family) + double hybrids + range-separated hybrids

vibeqc.run_double_hybrid	Generic double-hybrid dispatcher.
vibeqc.DoubleHybridResult	Result of a double-hybrid run: the SCF (hybrid-DFT) result, the post-SCF MP2 correction result, optionally a dispersion correction, and the combined total energy.
vibeqc.run_wb97x_d	wB97X-D (Chai & Head-Gordon, *Phys.
vibeqc.WB97XDResult	Result of an wB97X-D run: the range-separated-hybrid SCF result, the Chai-Head-Gordon empirical dispersion correction, and the combined total energy.
vibeqc.ShortRangeCorrection	Canonical short-range bond (SRB) correction of the 3c stack.
vibeqc.MP2Options

Dispersion (D3 / D4 + counterpoise + EEQ)

vibeqc.compute_d3bj	Pairwise D3(BJ) dispersion energy (and optionally gradient).
vibeqc.compute_d4	D4 dispersion correction (Caldeweyher et al. 2019).
vibeqc.compute_chg_dispersion
vibeqc.compute_gcp	Geometric counterpoise correction (Kruse & Grimme 2012).
vibeqc.eeq_charges
vibeqc.DispersionResult
vibeqc.D4Result	Result of a compute_d4() call.
vibeqc.GCPResult	Return value of compute_gcp().
vibeqc.EEQResult
vibeqc.EEQOptions
vibeqc.PeriodicDispersionResult	Per-unit-cell dispersion energy plus optional gradient.

Implicit solvation (CPCM / COSMO)

vibeqc.CPCMResult	Outcome of one apparent-surface-charge solve.
vibeqc.SolventResult	Outcome of a CPCM-coupled SCF run.

Geometry optimization + Hessian

vibeqc.optimize_molecule	Relax molecular geometry using analytic gradients + L-BFGS-B.
vibeqc.MolecularOptimizeResult	Container for molecular geometry optimization results.
vibeqc.OptimizeResult	Container for optimization results.
vibeqc.HessianFDOptions	Knobs for compute_hessian_fd().
vibeqc.HessianResult	Output of compute_hessian_fd().
vibeqc.CPHFOptions	Knobs for cphf_solve_rhf().
vibeqc.NEBResult	Outcome of a run_neb() run.
vibeqc.ScanResult	Container for the output of relaxed_scan().

Periodic SCF (full driver matrix)

The Γ-only entry points already appear under “Periodic” above. The multi-k drivers, the BIPOLE family, and the Ewald and GDF variants land here.

χ-CCM[1] entries above cover the finite-translation-group character construction. Γ-CCM (aiccm2026dev-a) uses the separate union-and-weight/Wigner–Seitz integral-weighting construction. Γ-CCM’s module is vibeqc.periodic.ccm. Key entry points:

• vibeqc.periodic.ccm.CCMSystem - build the cyclic cluster

• vibeqc.periodic.ccm.scf.run_ccm_rhf / run_ccm_rhf_scalable - union-and-weight Γ-CCM HF

• vibeqc.periodic.ccm.dft.run_ccm_rks / run_ccm_uks - union-and-weight Γ-CCM KS-DFT

• vibeqc.periodic.ccm.ri.run_ccm_rhf_gdf / run_ccm_rks_gdf - neutral fitted-torus character/Bloch controls, not Γ-CCM construction identities

• vibeqc.periodic.ccm.direct.run_ccm_rhf_direct - real-Gamma evaluation of the same neutral fitted-torus control

• vibeqc.periodic.ccm.ri.run_ccm_rhf_rijcosx - WSSC RIJCOSX research route

• vibeqc.periodic.ccm.mp2.run_ccm_mp2 / vibeqc.periodic.ccm.ump2.run_ccm_ump2 - union-and-weight Γ-CCM MP2/UMP2 with method="aiccm2026dev-a"; passing a neutral cderi selects the separately declared control instead

• vibeqc.periodic.ccm.ccsd.run_ccm_ccsd - union-and-weight Γ-CCM CCSD(T) with method="aiccm2026dev-a"; its cderi route is the separate neutral fitted-torus control

• vibeqc.periodic.ccm.mp2.run_ccm_ri_mp2 / vibeqc.periodic.ccm.ccsd.run_ccm_ri_ccsd - one-call canonical correlation on the neutral fitted-torus control

• vibeqc.periodic.ccm.uccsd.run_ccm_uccsd - open-shell UCCSD(T) on the neutral fitted-torus control, not a Γ-CCM or χ-CCM construction API

• Properties: ccm_homo_lumo_gap, ccm_mulliken_charges, ccm_lowdin_charges, ccm_dipole, ccm_numerical_gradient

• Localization: localise_ccm, ccm_pao

• Neutral-control DLPNO: ccm_dlpno_mp2, ccm_dlpno_ccsd, ccm_dlpno_ump2, ccm_dlpno_uccsd. These correlation APIs use the neutral fitted-torus operator and are not assigned a Γ-CCM or χ-CCM identity.

• Neutral reference: ccm_eri_neutral, ccm_neutral_cderi

See the Γ-CCM reference for the construction/neutral-control API boundary and the full method inventory.

vibeqc.run_rhf_periodic_gamma_gdf	Run Γ-only closed-shell periodic RHF/RKS via native GDF.
vibeqc.run_krhf_periodic_gdf	Run closed-shell periodic HF / KS multi-k SCF via native GDF.
vibeqc.run_krks_periodic_gdf	Run closed-shell periodic KS-DFT multi-k SCF via native GDF.
vibeqc.run_aiccm2026dev_b_rhf	Minimise the finite-torus closed-shell RHF energy per cell.
vibeqc.run_aiccm2026dev_b_rks	Minimise the finite-torus closed-shell Kohn--Sham energy per cell.
vibeqc.run_aiccm2026dev_b_uhf	Minimize the finite-torus unrestricted Hartree--Fock functional.
vibeqc.run_aiccm2026dev_b_uks	Minimize the finite-torus spin-polarized Kohn--Sham functional.
vibeqc.run_aiccm2026dev_b_mp2	Run canonical closed-shell RI-MP2 on the B finite translation group.
vibeqc.run_aiccm2026dev_b_ccsd	Run complete-domain finite-torus restricted CCSD.
vibeqc.run_aiccm2026dev_b_ccsd_t	Run complete-domain finite-torus restricted CCSD(T).
vibeqc.run_aiccm2026dev_b_ump2	Run canonical finite-torus RI-UMP2 in the exact PNO limit.
vibeqc.run_aiccm2026dev_b_uccsd	Run full-domain finite-torus UCCSD with the O(N^6) oracle.
vibeqc.run_aiccm2026dev_b_uccsd_t	Run full-domain finite-torus UCCSD(T) with the O(N^6) oracle.
vibeqc.run_aiccm2026dev_b_dlpno_mp2	Run local-PNO MP2 on the exact real representation of the B torus.
vibeqc.run_aiccm2026dev_b_dlpno_ccsd	Run local-PNO CCSD on the real finite-torus B Hamiltonian.
vibeqc.run_aiccm2026dev_b_dlpno_ccsd_t	Run local-PNO CCSD(T) on the real finite-torus B Hamiltonian.
vibeqc.run_aiccm2026dev_b_dlpno_ump2	Run PBC-localized, pair-natural-orbital UMP2 on the B torus.
vibeqc.run_aiccm2026dev_b_dlpno_uccsd	Run the unrestricted local-PNO CCSD correctness pilot.
vibeqc.run_aiccm2026dev_b_dlpno_uccsd_t	Run the unrestricted local-PNO CCSD(T) correctness pilot.
vibeqc.derive_aiccm2026dev_b_scf_properties	Derive all currently supported gauge-invariant SCF properties.
vibeqc.aiccm2026dev_b_mayer_bond_orders	Return primitive-cell Mayer bond orders from a χ-CCM SCF result.
vibeqc.aiccm2026dev_b_band_structure	Sample the converged finite-torus Fock matrix along a k-path.
vibeqc.localize_aiccm2026dev_b_occupied	Localize the converged occupied space of an AICCM2026DEV-B SCF.
vibeqc.localize_aiccm2026dev_b_unrestricted_occupied	Localize the alpha and beta occupied projectors of a B-stream UHF.
vibeqc.AICCM2026DevBLocalizationResult	Localized occupied orbitals on the real BvK torus.
vibeqc.AICCM2026DevBLocalizationMethod	Available occupied-space gauges.
vibeqc.projected_atomic_orbitals	Project occupieds from selected AOs and canonically orthogonalize.
vibeqc.build_pair_natural_orbitals	Diagonalize the Hermitian MP2 model pair density.
vibeqc.enumerate_pair_orbits	Partition all unordered occupied pairs under supplied generators.
vibeqc.AICCM2026DevBLocalCorrelationSpace	Validated finite-torus PAO and occupied-pair bookkeeping.
vibeqc.build_aiccm2026dev_b_symmetry_plan	Analyze the space group and its exact action on a finite BvK torus.
vibeqc.shell_pair_orbits	Partition intrinsic-unique primitive shell pairs by point symmetry.
vibeqc.shell_quartet_orbits	Partition intrinsic 8-fold-unique primitive shell quartets.
vibeqc.AICCM2026DevBSymmetryPlan	Verified symmetry metadata for one finite cyclic cluster.
vibeqc.AICCM2026DevBBackend	Electron-repulsion backend for the same finite-torus functional.
vibeqc.AICCM2026DevBFiniteTorusConvention	Finite-N Hamiltonian convention attached to every B-stream result.
vibeqc.AICCM2026DevBExactExchangeAssembly	Versioned route-resolved exact-exchange assembly for one B SCF run.
vibeqc.AICCM2026DevBMP2Result	Canonical finite-torus RI-MP2 energy per primitive cell.
vibeqc.AICCM2026DevBDLPNOMP2Result	Local-PNO MP2 result on the B finite torus, per primitive cell.
vibeqc.AICCM2026DevBDLPNOCCSDResult	Local-PNO CCSD or CCSD(T) result on the B finite torus.
vibeqc.cyclic_gamma_mesh	Return the reciprocal irreps of a finite cyclic cluster.
vibeqc.wigner_seitz_representatives	Construct the exact minimum-image partition of the cyclic group.
vibeqc.pair_wigner_seitz_representatives	Wigner--Seitz representatives for translations of centre B about A.
vibeqc.inverse_bloch_transform	Transform k-block matrices to primitive-translation blocks.
vibeqc.AICCM2026DevBDiagnostics	Internal-consistency data attached to an AICCM2026DEV_B result.
vibeqc.run_rhf_periodic_gamma_ewald2d	Gamma-point closed-shell periodic RHF with rigorous 2D slab Ewald.
vibeqc.run_rhf_periodic_gamma_ewald3d	Γ-point closed-shell periodic RHF SCF with Ewald-3D Coulomb.
vibeqc.run_rks_periodic_gamma_ewald3d	Γ-point closed-shell periodic Kohn-Sham SCF with Ewald-3D Coulomb.
vibeqc.run_uhf_periodic_gamma_ewald3d	Γ-point open-shell UHF SCF with the EWALD_3D Coulomb dispatch.
vibeqc.run_uks_periodic_gamma_ewald3d	Γ-point open-shell periodic Kohn-Sham SCF with Ewald-3D Coulomb.
vibeqc.run_rhf_periodic_multi_k_ewald3d	Multi-k closed-shell periodic RHF SCF with EWALD_3D Coulomb.
vibeqc.run_rks_periodic_multi_k_ewald3d	Multi-k closed-shell periodic RKS SCF with EWALD_3D Coulomb.
vibeqc.run_uhf_periodic_multi_k_ewald3d	Multi-k open-shell UHF SCF with EWALD_3D Coulomb.
vibeqc.run_pbc_bipole_rhf	Multi-k closed-shell RHF via the CRYSTAL-gauge BIPOLE scaffold.
vibeqc.run_pbc_bipole_uhf	Multi-k open-shell UHF via the CRYSTAL-gauge BIPOLE scaffold.
vibeqc.run_pbc_bipole_rks	Multi-k closed-shell RKS via the CRYSTAL-gauge BIPOLE scaffold.
vibeqc.run_pbc_bipole_uks	Multi-k open-shell UKS via the CRYSTAL-gauge BIPOLE scaffold.
vibeqc.run_periodic_job	Run a periodic SCF job and write the standard output files.
vibeqc.PeriodicRHFGDFResult	Result of run_rhf_periodic_gamma_gdf().
vibeqc.PeriodicRHFEwaldResult	Result of run_rhf_periodic_gamma_ewald3d().
vibeqc.PeriodicRHFMultiKEwaldResult	Result of run_rhf_periodic_multi_k_ewald3d().
vibeqc.PeriodicRKSEwaldResult	Result of run_rks_periodic_gamma_ewald3d().
vibeqc.PeriodicRKSMultiKEwaldResult	Result of run_rks_periodic_multi_k_ewald3d().
vibeqc.PeriodicUHFEwaldResult	Result of run_uhf_periodic_gamma_ewald3d().
vibeqc.PeriodicUHFMultiKEwaldResult	Result of run_uhf_periodic_multi_k_ewald3d().
vibeqc.PeriodicUKSEwaldResult	Result of run_uks_periodic_gamma_ewald3d().
vibeqc.PeriodicUKSMultiKEwaldResult	Result of run_uks_periodic_multi_k_ewald3d().
vibeqc.PeriodicKRHFGDFResult	Result of run_krhf_periodic_gdf().
vibeqc.PeriodicKRKSGDFResult	Result of run_krks_periodic_gdf().
vibeqc.PBCBipoleRHFResult	Result of run_pbc_bipole_rhf().
vibeqc.PBCBipoleUHFResult	Result of run_pbc_bipole_uhf().
vibeqc.PBCBipoleRKSResult	Result of run_pbc_bipole_rks().
vibeqc.PBCBipoleUKSResult	Result of run_pbc_bipole_uks().
vibeqc.PBCGDFResult	SCF result from run_pbc_gdf_rhf() / run_pbc_gdf_rks().

Periodic gradients + stress + properties

vibeqc.compute_gradient_periodic_rhf_gamma	Analytic Γ-only periodic RHF atomic gradient.
vibeqc.compute_gradient_periodic_rks_gamma	Analytic Γ-only periodic RKS atomic gradient (closed-shell DFT).
vibeqc.compute_stress_tensor	Force virial -- NOT the true periodic stress.
vibeqc.hirshfeld_charges	Classical Hirshfeld atomic partial charges from a converged SCF.
vibeqc.HirshfeldResult	Output of hirshfeld_charges().

ECPs + auto-population

vibeqc.ECPCenter
vibeqc.auto_ecp_centers	Build (ecp_centers, library_name) from a Molecule + basis name.
vibeqc.compute_ecp_matrix	Compute the AO-basis ECP matrix V_ECP_{muν} = <chi_mu|V_ECP|chi_ν> via libecpint's built-in XML library (ecp10mdf, ecp28mdf, ecp46mdf, ecp60mdf, ecp78mdf, lanl2dz).

QVF output

vibeqc.output.formats.qvf.write_qvf	Write {stem}.qvf.
vibeqc.output.formats.qvf.validate_qvf	Validate a QVF against the canonical SSOT schema.
vibeqc.output.formats.qvf.qvf_density_data	Evaluate total electron density on a uniform grid and return a dict suitable for write_qvf(..., volume_data=...).
vibeqc.output.formats.qvf.qvf_mo_data	Evaluate MO wavefunctions on a uniform grid and return a list suitable for write_qvf(..., mo_data=...).

Thermodynamics

vibeqc.ThermoResult

Output of compute_thermochemistry().

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[1]

Γ-CCM and χ-CCM are distinct CCM construction approaches: union-and-weight/Wigner-Seitz integral weighting and finite-translation-group characters, respectively. A declared common exchange-q=0 convention is a comparison constraint, not an identification of the constructions. Their distinction is not a choice of Coulomb kernels, and equality for a specified operator and route must be established rather than inferred from the labels.