dft.spin_gga

Spin-polarized PBE exchange-correlation for periodic DFT.

import mlx_atomistic.dft.spin_gga

Classes

ProductionSpinPBEExchangeCorrelation

class ProductionSpinPBEExchangeCorrelation
    def __init__(name: str = 'spin-pbe-pw92-gga')

Collinear spin-PBE with the PW92 uniform-gas baseline.

Parameters

Name	Type	Default	Description
name	str	'spin-pbe-pw92-gga'

Methods

evaluate

def evaluate(up_density: mx.array, down_density: mx.array, grid: RealSpaceGrid, *, density_floor: float = _FLOAT32_SPIN_DENSITY_FLOOR) -> SpinXCResult

Evaluate spin-PBE energy and both local potentials.

Parameters

Name	Type	Default	Description
up_density	mx.array		Spin-up electron density on the real-space grid.
down_density	mx.array		Spin-down electron density on the real-space grid.
grid	RealSpaceGrid		Periodic real-space integration grid.
density_floor	float	_FLOAT32_SPIN_DENSITY_FLOOR	Positive per-channel numerical density floor. The default keeps the float32 GGA derivative finite for a numerically empty minority channel.

Returns

• SpinXCResult — Spin-resolved PBE energy density, total energy, and potentials.

Raises

• ValueError — If density shapes or the floor are invalid.

SpinXCResult

class SpinXCResult
    def __init__(name: str, energy_density: mx.array, potentials: mx.array, total_energy: mx.array)

Spin-resolved exchange-correlation energy and potentials.

Parameters

Name	Type	Default	Description
name	str
energy_density	mx.array
potentials	mx.array
total_energy	mx.array

Properties

• down_potential mx.array — Return the spin-down exchange-correlation potential.
• up_potential mx.array — Return the spin-up exchange-correlation potential.