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
read_gtensor()	Reads electronic g-tensor data from the EPRNMR_GTensor block
read_hyperfine_coupling([units])	Reads hyperfine couplings from the EPRNMR_ATensor block
write(*args, **kwargs)	Generic write method which should be overloaded in child-classes
base_file	File of the current Sile
file	File of the current Sile
na	Number of atoms
no	Number of orbitals (basis functions)
plot	Handles all plotting possibilities for a class
read_electrons
read_energy
read_geometry

__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_electrons = <sisl.io._multiple.SileBound object>

read_energy = <sisl.io._multiple.SileBound object>

Parameters:

units (sisl.typing.UnitsVar)

read_geometry = <sisl.io._multiple.SileBound object>

Return type:

Geometry

read_gtensor() → PropertyDict

Reads electronic g-tensor data from the EPRNMR_GTensor block

Returns:

Electronic g-tensor

Return type:

PropertyDict

read_hyperfine_coupling(units: sisl.typing.UnitsVar = 'eV') → list[PropertyDict]

Reads hyperfine couplings from the EPRNMR_ATensor block

For 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 [12].

Parameters:

units (sisl.typing.UnitsVar) – selects units in the returned data

Return type:

list[PropertyDict]

Notes

Hyperfine tensors written by ORCA have units of MHz.

Currently the fields of each PropertyDict contains:

• ia: atomic index

• species: species for atom

• isotope: the atomic isotope

• spin: spin multiplicity

• prefactor: prefactor defined in output

• tensor: the \(\mathbf A^{(k)}\) tensor

• vectors: eigenvectors

• eigenvalues: eigenvalues

• iso: 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.