Class PseudopotentialsType

 object --+    
          |    
GenericType --+
              |
             PseudopotentialsType

Class to generate QE input XML section related to pseudopotentials.

Instance Methods

setStructure(self, struct)
Set structure in self.struct and atom types in self.st_species.

dict, float, float, float

getData(self)
Get pseudopotentials file paths and other related data from the database having the same functional and family.

Inherited from GenericType (private): _cleanData

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

Class Variables

DEFAULTS = {'species': {}}

Properties

Inherited from object: __class__

Method Details

Set structure in self.struct and atom types in self.st_species.

Parameters:

struct (structure.Structure) - Structure used to calculate number of valence electrons in the cell

Get pseudopotentials file paths and other related data from the database having the same functional and family.

Returns: dict, float, float, float: Dict with paths to PPs ({'element': 'path'}), number of valence electrons, max ecutwfc, max ecutrho for elements