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2017-3 Schrodinger Python API
Package schrodinger :: Package application :: Package matsci :: Package espresso :: Module qeoutput :: Class PhDOS
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Class PhDOS

object --+
         |
        PhDOS

Phonon DOS class.

Instance Methods [hide private]
 
__init__(self, table)
Initialize PhDOS object.
 
getPhDOS(self, degauss, delta_e=0.01)
Broaden frequencies and set PhDOS in self.phdos.

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

Class Variables [hide private]
  XAXIS_PROP = 'r_j_Frequency_(cm-1)'
Properties [hide private]

Inherited from object: __class__

Method Details [hide private]

__init__(self, table)
(Constructor)

 

Initialize PhDOS object.

Parameters:
  • table (Table object) - table of raw data
Overrides: object.__init__

getPhDOS(self, degauss, delta_e=0.01)

 

Broaden frequencies and set PhDOS in self.phdos.

Parameters:
  • degauss (float) - Broadening for computing DOS in cm-1
  • delta_e (float) - Energy grid spacing in cm-1

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2017-3 Schrodinger Python API
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