soprano.scripts.dipolar

CLI to plot the extract and summarise dipolar couplings.

TODO * implement symmetry/label-based averaging. * implement averaging over functional groups. * implement rotational averaging.

Functions

extract_dipolar_RSS_couplings(atoms[, ...])	Extracts the dipolar couplings from the atoms object.
extract_dipolar_couplings(atoms[, isotopes, ...])	Extracts the dipolar couplings from the atoms object.

soprano.scripts.dipolar.extract_dipolar_RSS_couplings(atoms, isotopes={}, cutoff=5.0, isonuclear=False, sel_i=None, **kwargs)

Extracts the dipolar couplings from the atoms object.

We compute the dipolar constant including all atoms within a cutoff radius. We only then filter out the atoms that are not in the selection.

If you instead want to compute the dipolar constant only including isonuclear atoms, you can set isonuclear=True.

:param atoms : ASE atoms object :return: a pandas dataframe with the couplings

soprano.scripts.dipolar.extract_dipolar_couplings(atoms, isotopes={}, self_coupling=False, cutoff=5.0, isonuclear=False, sel_i=None, sel_j=None, **kwargs)

Extracts the dipolar couplings from the atoms object. :param atoms : ASE atoms object :return: a pandas dataframe with the couplings