Core

This subpackage contains the core functionalities including mathematical function, and important class methods from all over the main package.

Constants

Here are the physical constants and default values for the input.

Cpu solvers

Functions used in the solution method of the Builder class. Parallelization is done using MPI.

solve_parallel_over_k(builder)

It calculates the energies by the Greens function method.

Gpu solvers

Functions used in the solution method of the Builder class. Because GPUs run asyncronusly, we can unlock the GIL in python and run in a parallel manner over multiple GPUs. The only constrain is the input/output writing between hardwares.

solve_parallel_over_k(builder)

It calculates the energies by the Greens function method.

gpu_solver(mode, gpu_number, kpoints, ...)

Solves the Green's function parallel on GPU.

Utilities

Miscellaneous suport functions used around the code. There are mathematical functions, Contour, Kspace and Hamiltonian methods, magnetic entity and pair generation.

commutator(a, b)

Shorthand for commutator.

tau_u(u)

Pauli matrix in direction u.

crossM(u)

Definition for the cross-product matrix.

RotM(theta, u[, eps])

Definition of rotation matrix with angle theta around direction u.

RotMa2b(a, b[, eps])

Definition of rotation matrix rotating unit vector a to unit vector b.

setup_from_range(dh, R[, subset])

Generates all the pairs and magnetic entities from atoms in a given radius.

arrays_lists_equal(array1, array2)

Compares two objects with specific rules.

arrays_None_equal(array1, array2)

Compares two objects with specific rules.

parallel_Gk(HK, SK, samples, eset)

Calculates the Greens function by inversion.

sequential_Gk(HK, SK, samples, eset)

Calculates the Greens function by inversion.

onsite_projection(matrix, idx1, idx2)

It produces the slices of a matrix for the on site projection.

calc_Vu(H, Tu)

Calculates the local perturbation in case of a spin rotation.

build_hh_ss(dh)

It builds the Hamiltonian and Overlap matrix from the sisl.dh class.

make_contour([emin, emax, enum, p])

A more sophisticated contour generator.

make_kset([kset])

Simple k-grid generator to sample the Brillouin zone.

hsk(H, S, sc_off[, k])

Speed up Hk and Sk generation.