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)	Function to blow up orbital indices to make SPIN BOX indices.
spin_tracer(M)	Spin tracer utility.
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.