vibeqc.output.formats.qvf.qvf_density_data

vibeqc.output.formats.qvf.qvf_density_data(result, basis, molecule, *, spacing=0.25, padding=4.0, label='Electron density')[source]

Evaluate total electron density on a uniform grid and return a dict suitable for write_qvf(..., volume_data=...).

Parameters:

  • result (Any) – Converged SCF result with a .density attribute (RHF/RKS) or .density_alpha + .density_beta (UHF/UKS).

  • basis (Any) – BasisSet used in the calculation.

  • molecule (Any) – Molecule defining the atomic positions.

  • spacing (float) – Voxel spacing in bohr (default 0.25).

  • padding (float) – Extra headroom around the molecular bounding box in bohr.

  • label (str) – Human-readable label for the density section.

Returns:

{label: (data_3d, origin_3, span_3x3)} — pass as volume_data= to write_qvf().

Return type:

dict