vibeqc.make_uniform_grid

vibeqc.make_uniform_grid(mol, *, spacing=0.2, padding=4.0)

Wrap an axis-aligned box around the molecule with padding bohr of headroom and a cubic voxel of spacing bohr.

spacing = 0.2 and padding = 4 gives roughly 100³ ≈ 10⁶ voxels for a small molecule — enough to render densities and MOs smoothly and small enough to write in a second.

Parameters:

• mol (vibeqc._vibeqc_core.Molecule)

• spacing (float)

• padding (float)

Return type:

CubeGrid