sisl.io.siesta.dmSileSiesta

class sisl.io.siesta.dmSileSiesta(filename, mode='r', *args, **kwargs)

Bases: SileBinSiesta

Density matrix file

Methods

base_directory([relative_to])

Retrieve the base directory of the file, relative to the path relative_to

dir_file([filename, filename_base])

File of the current Sile

read(*args, **kwargs)

Generic read method which should be overloaded in child-classes

read_density_matrix(**kwargs)

Returns the density matrix from the siesta.DM file

write(*args, **kwargs)

Generic write method which should be overloaded in child-classes

write_density_matrix(DM, **kwargs)

Writes the density matrix to a siesta.DM file

base_file

File of the current Sile

file

File of the current Sile

__init__(filename, mode='r', *args, **kwargs)

Just to pass away the args and kwargs

base_directory(relative_to='.')

Retrieve the base directory of the file, relative to the path relative_to

property base_file

File of the current Sile

dir_file(filename=None, filename_base='')

File of the current Sile

property file

File of the current Sile

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.

read_density_matrix(**kwargs)[source]

Returns the density matrix from the siesta.DM file

Parameters:
  • geometry (Geometry, optional) – attach a geometry object to the sparse matrix

  • overlap (SparseMatrix, optional) – attach the overlap matrix to the sparse matrix

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.

write_density_matrix(DM, **kwargs)[source]

Writes the density matrix to a siesta.DM file