outSileSiesta¶
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class
sisl.io.siesta.
outSileSiesta
(filename, mode='r', comment=None, *args, **kwargs)[source]¶ Output file
This enables reading the output quantities from the Siesta output.
Attributes
base_file
File of the current Sile file
File of the current Sile Methods
__init__
(filename[, mode, comment])Initialize self. dir_file
([filename])File of the current Sile exist
()Query whether the file exists read
(*args, **kwargs)Generic read method which should be overloaded in child-classes read_data
(*args, **kwargs)Read specific content in the Siesta out file read_force
([last, all])Reads the forces from the Siesta output file read_geometry
([last, all])Reads the geometry from the Siesta output file read_moment
([orbital, quantity, last, all])Reads the moments from the Siesta output file These will only be present in case of spin-orbit coupling. read_species
()Reads the species from the top of the output file. write
(*args, **kwargs)Generic write method which should be overloaded in child-classes -
base_file
¶ File of the current Sile
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dir_file
(filename=None)¶ File of the current Sile
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exist
()¶ Query whether the file exists
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file
¶ File of the current Sile
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read
(*args, **kwargs)¶ Generic read method which should be overloaded in child-classes
Parameters: - kwargs :
keyword arguments will try and search for the attribute
read_<>
and call it with the remaining**kwargs
as arguments.
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read_data
(*args, **kwargs)[source]¶ Read specific content in the Siesta out file
The currently implemented things are denoted in the parameters list. Note that the returned quantities are in the order of keywords, so:
>>> read_data(geometry=True, force=True) <geom>, <forces> >>> read_data(force=True,geometry=True) <forces>, <geom>
Parameters: - geom: bool
return the last geometry in the
outSileSiesta
- force: bool
return the last force in the
outSileSiesta
- moment: bool
return the last moments in the
outSileSiesta
(only for spin-orbit coupling calculations)
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read_force
(last=True, all=False)[source]¶ Reads the forces from the Siesta output file
Parameters: - last: bool, True
only read the last force
- all: bool, False
return a list of all forces (like an MD) If True last is ignored
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read_geometry
(last=True, all=False)[source]¶ Reads the geometry from the Siesta output file
Parameters: - last: bool, True
only read the last geometry
- all: bool, False
return a list of all geometries (like an MD) If True last is ignored
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read_moment
(orbital=False, quantity='S', last=True, all=False)[source]¶ Reads the moments from the Siesta output file These will only be present in case of spin-orbit coupling.
Parameters: - orbital: bool, False
return a table with orbitally resolved moments.
- quantity: str, ‘S’
return the spin-moments or the L moments
- last: bool, True
only read the last force
- all: bool, False
return a list of all forces (like an MD) If True last is ignored
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read_species
()[source]¶ Reads the species from the top of the output file.
If wanting the species this HAS to be the first routine called.
It returns an array of Atom objects which may easily be indexed.
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write
(*args, **kwargs)¶ Generic write method which should be overloaded in child-classes
Parameters: - **kwargs :
keyword arguments will try and search for the attribute write_ and call it with the remaining
**kwargs
as arguments.
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