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2017-2 Schrodinger Python API
Package schrodinger :: Package application :: Package matsci :: Package espresso :: Module qeoutput :: Class DOS
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Class DOS

object --+
         |
        DOS

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

Instance Methods [hide private]
 
__init__(self, band, dos_fn)
Initialize DOS object.
 
_getDOSFromFile(self, dos_fn)
Read energies and densities from a .dos file and sets: self.energies_ev and self.dos
 
getDOS(self, degauss, delta_e=0.01)
Broaden energies and set DOS in self.dos.
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 [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(self, band, dos_fn)
(Constructor)

 

Initialize DOS object. 'band' can be None, in this case, dos_fn MUST point to the .dos file. If both 'band' and 'dos_fn' are present, former one has priority.

Parameters:
  • band (BandStructure) - BandStructure object to extract eigenvalues and k-points from
  • dos_fn (str) - .dos filename. This file holds DOS plot data
Overrides: object.__init__

_getDOSFromFile(self, dos_fn)

 

Read energies and densities from a .dos file and sets: self.energies_ev and self.dos

Parameters:
  • dos_fn (str) - .dos filename. This file holds DOS plot data

getDOS(self, degauss, delta_e=0.01)

 

Broaden energies and set DOS in self.dos. This requires self.band to be set in the constructor.

Parameters:
  • degauss (float) - Used only if dos is True, broadening (eV) for computing DOS
  • delta_e (float) - Used only if dos is True, energy grid spacing (in eV)
Raises:
  • ValueError - If self.band is None

getDensities(self, spin=None)

 

Get density of states for a particular spin.

Parameters:
  • spin (str or None) - Can be SPIN_UP or SPIN_DW or None.
Returns: numpy.array
Density of states for a particular spin. If Spin is None, the sum of all spins is returned.

getCbmVbm(self, tol=0.001, abs_tol=False, spin=None)

 

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

getGap(self, tol=0.001, abs_tol=False, spin=None)

 

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

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2017-2 Schrodinger Python API
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