sisl.io.orca.txtSileORCA
- class sisl.io.orca.txtSileORCA(filename, *args, **kwargs)
Bases:
SileORCA
Output from the ORCA property.txt file
Methods
base_directory
([relative_to])Retrieve the base directory of the file, relative to the path relative_to
close
()dir_file
([filename, filename_base])File of the current Sile
read
(*args, **kwargs)Generic read method which should be overloaded in child-classes
Reads electronic g-tensor data from the
EPRNMR_GTensor
blockread_hyperfine_coupling
([units])Reads hyperfine couplings from the
EPRNMR_ATensor
blockwrite
(*args, **kwargs)Generic write method which should be overloaded in child-classes
File of the current Sile
File of the current Sile
Number of atoms
Number of orbitals (basis functions)
Handles all plotting possibilities for a class
- __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
- close()
- dir_file(filename=None, filename_base='')
File of the current Sile
- property file
File of the current Sile
- property na
Number of atoms
- property no
Number of orbitals (basis functions)
- plot
Handles all plotting possibilities for a class
- 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_energy = <sisl.io._multiple.SileBound object>[source]
- Parameters:
units (sisl.typing.UnitsVar)
- read_gtensor() PropertyDict [source]
Reads electronic g-tensor data from the
EPRNMR_GTensor
block- Returns:
Electronic g-tensor
- Return type:
- read_hyperfine_coupling(units: sisl.typing.UnitsVar = 'eV') List[PropertyDict] [source]
Reads hyperfine couplings from the
EPRNMR_ATensor
blockFor a nucleus \(k\), the hyperfine interaction is usually written in terms of the symmetric \(3\times 3\) hyperfine tensor \(\mathbf A^{(k)}\) such that
\[H_{\mathrm{hfi}} = \mathbf{S} \cdot \mathbf A^{(k)} \mathbf{I}^{(k)}\]where \(\mathbf{S}\) and \(\mathbf{I}^{(k)}\) represent the electron and nuclear spin operators, respectively.
For a study of hyperfine coupling in nanographenes using ORCA see [9].
- Parameters:
units (sisl.typing.UnitsVar) – selects units in the returned data
- Return type:
Notes
Hyperfine tensors written by ORCA have units of MHz.
Currently the fields of each PropertyDict contains:
ia
: atomic indexspecies
: species for atomisotope
: the atomic isotopespin
: spin multiplicityprefactor
: prefactor defined in outputtensor
: the \(\mathbf A^{(k)}\) tensorvectors
: eigenvectorseigenvalues
: eigenvaluesiso
: Fermi contact
- Returns:
Hyperfine coupling data
- Return type:
list of PropertyDict
- Parameters:
units (sisl.typing.UnitsVar)
- 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.