grogupy.physics.Pair

class grogupy.physics.Pair(M1: MagneticEntity, M2: MagneticEntity, supercell_shift: list | ndarray[Any, dtype[_ScalarType_co]] = array([0, 0, 0]))[source]

This class contains the data and the methods related to the pairs of magnetic entities.

It sets up the instance based on the Hamiltonian of the DFT calculation, a pair of MagneticEntities and the supercell shift of the second MagneticEntities, given that the first one is not shifted. By default dh is None and we use the Hamiltonian from the magnetic entities. If the Hamiltonian from the two magnetic entities are different it raises an error.

Parameters

M1: MagneticEntity: The first magnetic entity
M2: MagneticEntity: The second magnetic entity
supercell_shift: Union[list, NDArray]: The integer coordinates of the supercell shift

Examples

The following examples show you how to create pairs in the Fe3GeTe2 system.

>>> fdf_path = "/Users/danielpozsar/Downloads/Fe3GeTe2/Fe3GeTe2.fdf"

>>> Fe3 = MagneticEntity(fdf_path, atom=3, l=2)
>>> Fe5 = MagneticEntity(fdf_path, atom=5, l=2)
>>> pair_of_Fe = Pair(Fe3, Fe5, [0,0,0])
>>> print(pair_of_Fe)
<grogupy.Pair tag1=3Fe(l:2), tag2=5Fe(l:2), Ruc=[0 0 0]>

Methods

calculate_energies(weights) :: Calculates the energies of the infinitesimal rotations.
calculate_exchange_tensor() :: Calculates the exchange tensor from the energies.
fit_exchange_tensor(ref_xcf) :: Fits the exchange tensor to the energies.
copy() :: Return a copy of this Pair

Attributes

dh_ds_id: str: ID of the underlying system so MagneticEntities cannot be mixed between Hamiltonians
M1: MagneticEntity: The first magnetic entity
M2: MagneticEntity: The second magnetic entity
supercell_shift: NDArray: The supercell shift normed by the supercell vectors
cell: NDArray: The supercell vectors
Gij: list: Projected Greens function from M1 to M2
Gji: list: Projected Greens function from M2 to M1
SBS1: int: The SPIN BOX size of M1
SBS2: int: The SPIN BOX size of M2
SBI1: NDArray: The SPIN BOX indices of M1
SBI2: NDArray: The SPIN BOX indices of M2
tags: list[str]: The tags of the two magnetic entities
supercell_shift_xyz: NDArray: The supercell shift in real coordinates
xyz: list[NDArray, NDArray]: The coordinates of the magnetic entity (it can consist of many atoms)
xyz_center: list[NDArray, NDArray]: The center of coordinates for the magnetic entities
distance: float: The distance of the magnetic entities (it uses the center of coordinates for each magnetic entity)
energiesUnion[None, NDArray]: The calculated energies for each direction
self.J_iso: Union[float, None]: Isotropic exchange, by default None
self.J: Union[NDArray, None]: Complete exchange tensor, by default None
self.J_S: Union[NDArray, None]: Symmetric exchange, by default None
self.D: Union[NDArray, None]: Dzyaloshinskii-Morilla vector, by default None

Raises

Exception: Different Hamiltonians from the magnetic entities

__init__(M1: MagneticEntity, M2: MagneticEntity, supercell_shift: list | ndarray[Any, dtype[_ScalarType_co]] = array([0, 0, 0])) → None[source]

This class contains the data and the methods related to the pairs of magnetic entities.

It sets up the instance based on the Hamiltonian of the DFT calculation, a pair of MagneticEntities and the supercell shift of the second MagneticEntities, given that the first one is not shifted. By default dh is None and we use the Hamiltonian from the magnetic entities. If the Hamiltonian from the two magnetic entities are different it raises an error.

Parameters

M1: MagneticEntity: The first magnetic entity
M2: MagneticEntity: The second magnetic entity
supercell_shift: Union[list, NDArray]: The integer coordinates of the supercell shift

Examples

The following examples show you how to create pairs in the Fe3GeTe2 system.

>>> fdf_path = "/Users/danielpozsar/Downloads/Fe3GeTe2/Fe3GeTe2.fdf"

>>> Fe3 = MagneticEntity(fdf_path, atom=3, l=2)
>>> Fe5 = MagneticEntity(fdf_path, atom=5, l=2)
>>> pair_of_Fe = Pair(Fe3, Fe5, [0,0,0])
>>> print(pair_of_Fe)
<grogupy.Pair tag1=3Fe(l:2), tag2=5Fe(l:2), Ruc=[0 0 0]>

Methods

`__init__`(M1, M2[, supercell_shift])	This class contains the data and the methods related to the pairs of magnetic entities.
`calculate_energies`(weights[, append])	Calculates the energies of the infinitesimal rotations.
`calculate_exchange_tensor`()	Calculates the exchange tensor from the energies.
`calculate_isotropic_biquadratic_only`()	Calculates the isotropic and biquadratic isotropic exchange.
`calculate_isotropic_only`()	Calculates the isotropic exchange only.
`copy`()	Returns the deepcopy of the instance.
`fit_exchange_tensor`(ref_xcf)	Fits the exchange tensor to the energies.
`reset`()	Resets the simulation results of the Pair.

Attributes

`D`	The DM vector in eV.
`D_J`	The DM vector, but in J.
`D_mRy`	The DM vector, but in mRy.
`D_meV`	The DM vector, but in meV.
`J`	The exchange tensor, in eV.
`J_J`	The exchange tensor, but in J.
`J_S`	The symmetric part of the exchange tensor, in eV.
`J_S_J`	The symmetric part of the exchange tensor, but in J.
`J_S_mRy`	The symmetric part of the exchange tensor, but in mRy.
`J_S_meV`	The symmetric part of the exchange tensor, but in meV.
`J_iso`	The isotropic exchange, in eV.
`J_iso_J`	The isotropic exchange, but in J.
`J_iso_mRy`	The isotropic exchange, but in mRy.
`J_iso_meV`	The isotropic exchange, but in meV.
`J_mRy`	The exchange tensor, but in mRy.
`J_meV`	The exchange tensor, but in meV.
`SBI1`	Spin box indices of the first magnetic entity.
`SBI2`	Spin box indices of the second magnetic entity.
`SBS1`	Spin box size of the first magnetic entity.
`SBS2`	Spin box size of the second magnetic entity.
`dh_ds_id`	The ID of the Hamiltonian and the Density Matrix.
`distance`	Distance of the magnetic entities.
`energies_J`	The energies, but in J.
`energies_mRy`	The energies, but in mRy.
`energies_meV`	The energies, but in meV.
`number_of_pairs`
`supercell_shift_xyz`	Supercell shift in Angstrom.
`tags`	Tags of the magnetic entities.
`xyz`	Coordinates of the magnetic entities.
`xyz_center`	Center coordinates of the magnetic entities.