fcSileGULP¶
-
class
sisl.io.gulp.
fcSileGULP
(filename, mode='r', comment=None, *args, **kwargs)[source]¶ GULP output file object
Attributes
File of the current Sile
File of the current Sile
Methods
__init__
(self, filename[, mode, comment])Initialize self.
dir_file
(self[, filename])File of the current Sile
exist
(self)Query whether the file exists
read
(self, \*args, \*\*kwargs)Generic read method which should be overloaded in child-classes
read_force_constant
(self, \*\*kwargs)Returns a sparse matrix in coo format which contains the GULP force constant matrix.
write
(self, \*args, \*\*kwargs)Generic write method which should be overloaded in child-classes
-
property
base_file
¶ File of the current Sile
-
dir_file
(self, filename=None)¶ File of the current Sile
-
exist
(self)¶ Query whether the file exists
-
property
file
¶ File of the current Sile
-
read
(self, *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.
-
read_force_constant
(self, **kwargs)[source]¶ Returns a sparse matrix in coo format which contains the GULP force constant matrix.
This routine expects the units to be in eV/Ang**2.
- Parameters
- cutofffloat, optional
absolute values below the cutoff are considered 0. Defaults to 1e-4 eV/Ang**2.
- dtype: np.dtype (np.float64)
default data-type of the matrix
-
write
(self, *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.
-
property