Source code for aiida_quantumespresso.common.types

# -*- coding: utf-8 -*-
"""Module with common data types."""
import enum


[docs]class ElectronicType(enum.Enum):
    """Enumeration to indicate the electronic type of a system."""

[docs]    METAL = 'metal'
[docs]    INSULATOR = 'insulator'
[docs]    AUTOMATIC = 'automatic'


[docs]class RelaxType(enum.Enum):
    """Enumeration of known relax types."""

[docs]    NONE = 'none'  # All degrees of freedom are fixed, essentially performs single point SCF calculation
[docs]    POSITIONS = 'positions'  # Only the atomic positions are relaxed, cell is fixed
[docs]    VOLUME = 'volume'  # Only the cell volume is optimized, cell shape and atoms are fixed
[docs]    SHAPE = 'shape'  # Only the cell shape is optimized at a fixed volume and fixed atomic positions
[docs]    CELL = 'cell'  # Only the cell is optimized, both shape and volume, while atomic positions are fixed
[docs]    POSITIONS_VOLUME = 'positions_volume'  # Same as `VOLUME` but atomic positions are relaxed as well
[docs]    POSITIONS_SHAPE = 'positions_shape'  # Same as `SHAPE`  but atomic positions are relaxed as well
[docs]    POSITIONS_CELL = 'positions_cell'  # Same as `CELL`  but atomic positions are relaxed as well


[docs]class SpinType(enum.Enum):
    """Enumeration to indicate the spin polarization type of a system."""

[docs]    NONE = 'none'
[docs]    COLLINEAR = 'collinear'
[docs]    NON_COLLINEAR = 'non_collinear'
[docs]    SPIN_ORBIT = 'spin_orbit'


[docs]class RestartType(enum.Enum):
    """Enumeration of ways to restart a calculation in Quantum ESPRESSO."""

[docs]    FULL = 'full'
[docs]    FROM_SCRATCH = 'from_scratch'
[docs]    FROM_CHARGE_DENSITY = 'from_charge_density'
[docs]    FROM_WAVE_FUNCTIONS = 'from_wave_functions'