Package schrodinger :: Package application :: Package matsci :: Package espresso :: Module qeoutput :: Class DOS

Class DOS

object --+
         |
        DOS

Basic DOS class, based on the class from pymatgen (MIT license).

Instance Methods

__init__(self, efermi, energies, densities)
Initialize DOS object.

numpy.array

getDensities(self, spin=None)
Get density of states for a particular spin.

float, float

getCbmVbm(self, tol=0.001, abs_tol=False, spin=None)
Get Conduction Band Minimum (cbm) and Valence Band Maximum (vbm).

float

getGap(self, tol=0.001, abs_tol=False, spin=None)
Get the gap.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

Inherited from object: __class__

Method Details

Initialize DOS object.

Parameters:

efermi (float) - Fermi level energy (eV)
energies (numpy.array) - A sequence of energies (eV)
densities (dict of numpy.arrays with keys SPIN_UP [and SPIN_DW]) - Density of states for each spin (the same dimension as energies) (1/eV)

Overrides: object.__init__

Get density of states for a particular spin.

Parameters:

Returns: numpy.array

Density of states for a particular spin. If Spin is None, the sum of all spins is returned.

Get Conduction Band Minimum (cbm) and Valence Band Maximum (vbm).

Parameters:

abs_tol (bool) - An absolute tolerance (True) or a relative one (False)
spin (str or None) - Possible values are None - finds the cbm/vbm in the summed densities, SPIN_UP - finds the cbm/vbm in the up spin channel, SPIN_DW - finds the cbm/vbm in the down spin channel.
tol (float)

Returns: float, float

Get the gap.

Parameters:

abs_tol (bool) - An absolute tolerance (True) or a relative one (False)
spin (str or None) - Possible values are None - finds the gap in the summed densities, SPIN_UP - finds the gap in the up spin channel, SPIN_DW - finds the gap in the down spin channel.
tol (float)

Returns: float