grogu package

Submodules

grogu.example module

grogu.jij module

grogu.useful module

grogu.useful.RotM(theta, u, eps=1e-10)

Definition of rotation matrix with angle theta around direction u.

grogu.useful.RotMa2b(a, b, eps=1e-10)

Definition of rotation matrix rotating unit vector a to unit vector b. Function returns array R such that R@a = b holds.

grogu.useful.blow_up_orbindx(orb_indices)

Function to blow up orbital indeces to make SPIN BOX indices.

grogu.useful.calculate_exchange_tensor(pair)

grogu.useful.commutator(a, b)

Shorthand for commutator

grogu.useful.crossM(u)

Definition for the cross-product matrix. Acting as a cross product with vector u.

grogu.useful.hsk(H, ss, sc_off, k=(0, 0, 0))

One way to speed up Hk and Sk generation

grogu.useful.make_contour(emin=-20, emax=0.0, enum=42, p=150)

A more sophisticated contour generator

grogu.useful.make_kset(dirs='xyz', NUMK=20)

Simple k-grid generator. Depending on the value of the dirs argument k sampling in 1,2 or 3 dimensions is generated. If dirs argument does not contain either of x,y or z a kset of a single k-pont at the origin is returend.

grogu.useful.parse_magnetic_entity(dh, atom=None, l=None, **kwargs)

Function to define orbital indeces of a given magnetic entity. dh: a sisl Hamiltonian object atom: an integer or list of integers, defining atom (or atoms) in the unicell forming the magnetic entity l: integer, defining the angular momentum channel

grogu.useful.print_atomic_indices(pair, magnetic_entities, dh)

grogu.useful.spin_tracer(M)

Spin tracer utility. This akes an operator with the orbital-spin sequence: orbital 1 up, orbital 1 down, orbital 2 up, orbital 2 down, that is in the SPIN-BOX representation, and extracts orbital dependent Pauli traces.

grogu.useful.tau_u(u)

Pauli matrix in direction u.

Module contents