Package schrodinger :: Package application :: Package matsci :: Package espresso :: Module qeinput :: Class SpinType

Class SpinType

 object --+    
          |    
GenericType --+
              |
             SpinType

Class to generate QE input XML section related to spin.

Instance Methods

[hide private]

__init__(self)
Initialize SpinType object from string.

str

_validateSpin(self, spin)
Validate spin type.

str

_get_tag(self, tag, val)
Generate an XML tag

int

getNSpin(self)
Get nspin based on the spin settings.

str

__str__(self)
Return XML.

Inherited from GenericType: updateWithData

Inherited from GenericType (private): _cleanData

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

Class Variables

[hide private]

DEFAULTS = {'spin_type': ''}

SPIN_LSDA_ID = 2

SPIN_NON_LSDA_ID = 1

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

init(self)
(Constructor)

Initialize SpinType object from string.

Parameters:

data (dict) - Dictionary of settings

Overrides: object.__init__

_validateSpin(self, spin)

Validate spin type.

Parameters:

spin (str) - Spin treatment

Returns: str

spin treatment

_get_tag(self, tag, val)

Generate an XML tag

Parameters:

tag (str) - Tag name
val (str) - Tag value

Returns: str

Empty str if tag is None, otherwise the tag

getNSpin(self)

Get nspin based on the spin settings.

Returns: int: Spin type in the PW integer representation

str(self)
(Informal representation operator)

Return XML.

Returns: str: XML string
Overrides: object.__str__

Class SpinType

__init__(self) (Constructor)

_validateSpin(self, spin)

_get_tag(self, tag, val)

getNSpin(self)

__str__(self) (Informal representation operator)

init(self)
(Constructor)

str(self)
(Informal representation operator)