Python API reference¶

Autogenerated from the docstrings on the vibe-qc Python module. Fall back to the source for anything not yet documented inline.

Molecular¶

`vibeqc.Atom`
`vibeqc.Molecule`
`vibeqc.BasisSet`
`vibeqc.ShellInfo`
`vibeqc.from_xyz`	Parse a standard XYZ file (positions in Ångström) into a Molecule.
`vibeqc.RHFOptions`
`vibeqc.RHFResult`
`vibeqc.run_rhf`
`vibeqc.UHFOptions`
`vibeqc.UHFResult`
`vibeqc.run_uhf`
`vibeqc.RKSOptions`
`vibeqc.RKSResult`
`vibeqc.run_rks`
`vibeqc.UKSOptions`
`vibeqc.UKSResult`
`vibeqc.run_uks`
`vibeqc.MP2Result`
`vibeqc.run_mp2`
`vibeqc.UMP2Result`
`vibeqc.run_ump2`

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.write_molden`	Write geometry, basis, and molecular orbitals to a Molden-format file.
`vibeqc.format_scf_trace`	Return a multi-line string with a header, per-iteration lines and a summary.
`vibeqc.log_scf_trace`	Emit the SCF trace through the `logging` module.

`vibeqc.compute_overlap`
`vibeqc.compute_kinetic`
`vibeqc.compute_nuclear`
`vibeqc.compute_eri`
`vibeqc.compute_gradient`
`vibeqc.compute_gradient_uhf`
`vibeqc.compute_gradient_rks`
`vibeqc.compute_gradient_uks`
`vibeqc.Functional`
`vibeqc.XCKind`
`vibeqc.build_grid`
`vibeqc.Grid`
`vibeqc.GridOptions`
`vibeqc.evaluate_ao`
`vibeqc.evaluate_ao_with_gradient`

`vibeqc.PeriodicSystem`
`vibeqc.LatticeCell`
`vibeqc.LatticeMatrixSet`
`vibeqc.LatticeSumOptions`
`vibeqc.CoulombMethod`
`vibeqc.BlochKMesh`
`vibeqc.BandDiag`
`vibeqc.direct_lattice_cells`
`vibeqc.bloch_sum`
`vibeqc.monkhorst_pack`
`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`
`vibeqc.PeriodicSCFOptions`
`vibeqc.run_rhf_periodic`
`vibeqc.PeriodicKSOptions`
`vibeqc.PeriodicKSResult`
`vibeqc.run_rks_periodic`

`vibeqc.Crystal`
`vibeqc.SpaceGroup`
`vibeqc.SymmetryOp`
`vibeqc.IrreducibleKMesh`
`vibeqc.analyze_symmetry`
`vibeqc.attach_symmetry`
`vibeqc.to_primitive`
`vibeqc.irreducible_kpoints`
`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`

`vibeqc.mulliken_charges`	Mulliken atomic partial charges q_A = Z_A − Σ_{μ ∈ A} (P·S)_μμ.
`vibeqc.loewdin_charges`	Löwdin (symmetric orthogonalisation) 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`	Centre of mass (bohr).
`vibeqc.compute_dipole`
`vibeqc.DipoleIntegrals`

`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.
`vibeqc.format_memory_report`	One-stop formatter for the run_job output block.

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

`vibeqc.KPath`	A discretised k-path — sequence of k-points with cumulative arc length (for the x-axis when plotting) and labelled 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).

`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 ρ(r) = ⟨D, χ⊗χ⟩ to a Gaussian cube file.
`vibeqc.write_cube_mo`	Write a single molecular orbital `φ_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 (CRYSTAL block).
`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 visualisation in XCrySDen.

`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 (libint, libxc, spglib).
`vibeqc.libint_version`
`vibeqc.libxc_version`
`vibeqc.spglib_version`