Module volume 

3D volumetric mapping of molecular orbitals.

Evaluates Ψ_i(x,y,z) = Σ_μ C_μi φ_μ(x,y,z) on a regular 3D grid.

Structs

VolumeSlab

A single z-slab of volumetric data, produced by chunked evaluation.

VolumetricGrid

A 3D regular grid holding scalar field values.

Functions

compute_grid_extents

Build a bounding box around the molecular geometry with padding.

evaluate_density_on_grid

Evaluate the electron density |Ψ_i|² on a grid.

evaluate_orbital_on_grid

Evaluate molecular orbital mo_index on a 3D grid.

evaluate_orbital_on_grid_chunked

Evaluate a molecular orbital on a 3D grid in x-slab chunks.

evaluate_orbital_on_grid_parallel

Evaluate molecular orbital on a 3D grid using parallel iteration (rayon).