Module orbital_grid 

Molecular orbital evaluation on 3D grids (GPU + CPU).

Computes ψ_i(r) = Σ_μ C_{μi} φ_μ(r) on a regular 3D grid. Each grid point can be evaluated independently — ideal for GPU.

GPU path: dispatches ORBITAL_GRID_SHADER via wgpu. CPU path: direct triple-nested loop (always available as fallback).

Structs

GridParams

3D grid parameters.

OrbitalGrid

Result of orbital grid evaluation.

Constants

ORBITAL_GRID_SHADER

WGSL compute shader for orbital grid evaluation.

Functions

evaluate_density_cpu

Evaluate electron density ρ(r) = Σ_{μν} P_{μν} φ_μ(r) φ_ν(r) on a 3D grid.

evaluate_orbital_cpu

Evaluate orbital on CPU (always available).

evaluate_orbital_with_report

Evaluate a molecular orbital on a 3D grid with explicit backend reporting.