dft.density
Orbital normalization and density construction.
import mlx_atomistic.dft.density
Functions
Section titled “Functions”density_from_orbitals
Section titled “density_from_orbitals”def density_from_orbitals(orbitals: mx.array, grid: RealSpaceGrid, *, occupations: Sequence[float] | None = None) -> mx.arrayBuild spin-unpolarized electron density from occupied orbitals.
With no explicit occupations, each orbital is treated as doubly occupied:
ρ(r) = 2Σᵢ |ψᵢ(r)|².
Parameters
| Name | Type | Default | Description |
|---|---|---|---|
orbitals | mx.array | ||
grid | RealSpaceGrid | ||
occupations | Sequence[float] | None | None |
Returns
mx.array
normalize_orbitals
Section titled “normalize_orbitals”def normalize_orbitals(orbitals: mx.array, grid: RealSpaceGrid) -> mx.arrayNormalize each orbital so that ∫ |ψᵢ(r)|² dr = 1.
Parameters
| Name | Type | Default | Description |
|---|---|---|---|
orbitals | mx.array | ||
grid | RealSpaceGrid |
Returns
mx.array