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

Class Output

object --+
         |
        Output

Class to deal with QE XML output parsing.

Instance Methods

[hide private]

__init__(self, qegz_fn, struct=False, band=False, dos=False, degauss=None, delta_e=0.01)
Initialize Output object.

_convertTagToCoords(self, element, alat)
Convert text from element having such text: 'float float float' to list of floats.

_getVecsFromTree(self, root)
Parse and set alat (in self.alat), cell vectors (in self.vecs) and cell volume (in self.volume) in A^3 from XML tree.

structure.Structure

_getStructFromTree(self, root)
Parse and set a structure (in self.struct) from XML tree.

list of KPoint

_getInputKpoints(self, root)
Return k-points present in the input section of the output schema.

list of KPoint

_getInputKpointsMesh(self, root)
Return k-points present in the input section of the output schema.

_getBasicInfo(self, root)
Parse and set attributes in self.nbnd, self.nks, self.etot, self.ecutwfc.

_getBandFromTree(self, root)
Parse and set the BandStructure object in self.band from XML tree.

_getDOS(self, band, degauss, delta_e)
Parse and set the DOS object in self.dos from self.band.

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, qegz_fn, struct=False, band=False, dos=False, degauss=None, delta_e=0.01)
(Constructor)

Initialize Output object.

Parameters:

qegz_fn (str) - Archive name of the compressed .save folder
struct (bool) - If True, parse and create structure in self.struct of type structure.Structure
band (bool) - If true, parse and store energies at different k-points in self.band of type BandStructure
dos (bool) - If true, compute density of states and store in self.dos of type DOS
degauss (float) - Used only if dos is True, broadening (eV) for computing DOS
degauss (float) - Used only if dos is True, energy grid spacing (in eV)
delta_e (float)

Overrides: object.__init__

_convertTagToCoords(self, element, alat)


Convert text from element having such text:
    'float float float'
to list of floats.

@type element: L{xml.etree.ElementTree.Element}
@param element: Element to parse

@type alat: float
@param alat: Lattice parameter, in Bohrs

@rtype: list of floats
@rparam: List of floats converted from the element's text

_getVecsFromTree(self, root)

Parse and set alat (in self.alat), cell vectors (in self.vecs) and cell volume (in self.volume) in A^3 from XML tree.

Parameters:

root (xml.etree.ElementTree.Element) - Element that contains required information

_getStructFromTree(self, root)

Parse and set a structure (in self.struct) from XML tree.

Parameters:

root (xml.etree.ElementTree.Element) - Element that contains required information

Returns: structure.Structure

_getInputKpoints(self, root)

Return k-points present in the input section of the output schema.

Parameters:

root (xml.etree.ElementTree.Element) - Element with required information

Returns: list of KPoint

list of KPoint objects

_getInputKpointsMesh(self, root)

Return k-points present in the input section of the output schema.

Parameters:

root (xml.etree.ElementTree.Element) - Element with required information

Returns: list of KPoint

list of KPoint objects

_getBasicInfo(self, root)

Parse and set attributes in self.nbnd, self.nks, self.etot, self.ecutwfc.

Parameters:

root (xml.etree.ElementTree.Element) - Element that contains required information

_getBandFromTree(self, root)

Parse and set the BandStructure object in self.band from XML tree.

Parameters:

root (xml.etree.ElementTree.Element) - Element that contains required information

_getDOS(self, band, degauss, delta_e)

Parse and set the DOS object in self.dos from self.band.

Parameters:

band (BandStructure) - BandStructure object to extract eigenvalues and k-points from.
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)

Class Output

__init__(self, qegz_fn, struct=False, band=False, dos=False, degauss=None, delta_e=0.01) (Constructor)

_convertTagToCoords(self, element, alat)

_getVecsFromTree(self, root)

_getStructFromTree(self, root)

_getInputKpoints(self, root)

_getInputKpointsMesh(self, root)

_getBasicInfo(self, root)

_getBandFromTree(self, root)

_getDOS(self, band, degauss, delta_e)

init(self, qegz_fn, struct=False, band=False, dos=False, degauss=None, delta_e=0.01)
(Constructor)