vibeqc.output.formats.qvf.qvf_mo_data

vibeqc.output.formats.qvf.qvf_mo_data(result, basis, molecule, indices, *, spacing=0.25, padding=4.0, component='real')[source]

Evaluate MO wavefunctions on a uniform grid and return a list suitable for write_qvf(..., mo_data=...).

Parameters:

  • result (Any) – Converged SCF result with .mo_coefficients (RHF/RKS) or .mo_coefficients_alpha + .mo_coefficients_beta (UHF/UKS).

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

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

  • indices (list[int]) – 0-based MO indices to evaluate. Must be a list of plain int values; the tuple form returned by vibeqc.output.formats.cube.requested_mo_indices() ([(index, name), ...]) must be unpacked at the call site.

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

  • padding (float) – Extra headroom in bohr.

  • component (str) – "real" (default), "imag", "abs", or "density".

Returns:

Each dict has keys label, data, origin, span, band_index, energy_eh, occupation, spin, component. Pass as mo_data= to write_qvf().

Return type:

list[dict]