grogupy.io.decipher_all_by_pos
- grogupy.io.decipher_all_by_pos(dh: Hamiltonian, magnetic_entities: list[dict], pairs: list[dict], atol: float = 0.0001, mode='normal') tuple[list[dict], list[dict]][source]
This function deciphers the magnetic entities and pairs based on coordinates
It links the pair information to the magnetic entities based on the ordering of the list of magnetic entities and tags. Then it links the magnetic entities to the
sislHamiltonian indices based on the position of atoms.Parameters
- dh: sisl.physics.Hamiltonian
The
sislHamiltonian to get the positions of atoms- magnetic_entities: list[dict]
The list of tags and positions of magnetic entities
- pairs: list[dict]
The list tags and positions of pairs
- atol: float, optional
The absolute tolerance between the position from the pair and magnetic entity information and the Hamiltonian, by default 1e-4
- mode: {“normal”, “full”}, optional
Whether to return all the information or just the one needed by grogupy, by default “normal”
Returns
- magnetic_entities: list[dict]
The ‘normalized’ magnetic entity information
- pairs: list[dict]
The ‘normalized’ pair information