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

Class PDOS

object --+
         |
        PDOS

Class that holds partial DOS (PDOS) data. Call getPDOS to get broadened data.

Instance Methods

__init__(self, proj, wfc_types, efermi, band)
Initialize PDOS object.

getPDOS(self, degauss, delta_e=0.01)
Calculate PDOS and set in self.pdos.

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

Static Methods

dict

_getPDOSDict(is_spin_polarized, nsteps)
Get an empty dictionary with correct number of spin keys and arrays for PDOS data.

Class Variables

NUM_IDX = 5

ADOS_IDX = 1

AIDOS_IDX = 3
hash(x)

ALDOS_IDX = 4

EDOS_IDX = 2

LDOS_IDX = 0
hash(x)

Properties

Inherited from object: __class__

Method Details

Initialize PDOS object. Constructor only assigns values, call getPDOS for broadening.

Parameters:

proj (dict of 3d numpy.array) - Dict with SPIN_UP, SPIN_DW (optional) keys, each containing a 3D array containing: index of projected atom wavefunction, index of k-point, index of band and WFC projection as value.
wfc_types (list of WfcType) - List containing wavefunction types description
efermi (float) - Fermi energy in eV
band (BandStructure)

Overrides: object.__init__

Get an empty dictionary with correct number of spin keys and arrays for PDOS data.

Parameters:

Returns: dict

Dictionary to hold PDOS data

Calculate PDOS and set in self.pdos.

Parameters: