Physics

This subpackage contains the physical classes and functions closely related to energy and magnetic parameter calculation.

Physical classes

Builder([ref_xcf_orientations, matlabmode])	This class contains the data and the methods related to the Simulation.
Contour(eset, esetp[, emin, emax, ...])	This class contains and creates the data of the energy contour for the integration.
Hamiltonian(infile[, scf_xcf_orientation])	This class contains the data and the methods related to the Hamiltonian and geometry.
Kspace([kset])	This class contains and creates the data of the reciprocal space integral.
MagneticEntity(infile[, atom, l, orb])	This class contains the data and the methods related to the magnetic entities.
Pair(M1, M2[, supercell_shift])	This class contains the data and the methods related to the pairs of magnetic entities.

Utilities

get_number_of_electrons(dm)	Determines the number of electrons in the system from the density matrix.
automatic_emin(infile)	It reads the lowest energy level from siesta.
blow_up_orbindx(orb_indices)	Expand orbital indices to make SPIN BOX indices.
spin_tracer(M)	Extracts orbital dependent Pauli traces.
parse_magnetic_entity(dh[, atom, l, orb])	Function to get the orbital indices of a given magnetic entity.
interaction_energy(Vu1_1, Vu1_2, Gij, Gji, ...)	The interaction energy variation upon rotations.
second_order_energy(Vu1, Vu2, Gii, weights)	The second order energy variation upon rotations.
calculate_anisotropy_tensor(energies)	Calculates the renormalized anisotropy tensor from the energies.
fit_anisotropy_tensor(energies, ref_xcf)	Fits the anisotropy tensor to the energies.
calculate_exchange_tensor(energies)	Calculates the exchange tensor from the energies.
fit_exchange_tensor(energies, ref_xcf)	Fits the exchange tensor to the energies.

Background information

This module contains the high level API of the package. It was purposefully written to be highly modular, which is ideal for complicated systems that are easier to set up in a jupyter notebook environment.