vibeqc.write_cube_density

vibeqc.write_cube_density(path, D, basis, mol, *, grid=None, spacing=0.2, padding=4.0, title='vibe-qc electron density', comment='rho(r) in e/bohr^3')

Write the total electron density ρ(r) = ⟨D, χ⊗χ⟩ to a Gaussian cube file.

For UHF / UKS pass D = D_alpha + D_beta (the total density).

Parameters:

• path (str | Path)

• D (ndarray)

• basis (vibeqc._vibeqc_core.BasisSet)

• mol (vibeqc._vibeqc_core.Molecule)

• grid (CubeGrid | None)

• spacing (float)

• padding (float)

• title (str)

• comment (str)

Return type:

Path