principia_materia.hamiltonian.phonon_hamiltonian module
- class principia_materia.hamiltonian.phonon_hamiltonian.PhononHamiltonian(structure, mesh=None, pg='C1', units='THz', verbosity=1, tol=1e-06)
Bases:
Hamiltonian- diagonalize_hamiltonians(hamiltonians_matrices, UPLO='L')
Diagonalize and compute the phonon frequencies of dynamic matrices in reciprocal space.
- Returns:
eigenvalues (array of float, shape(N, nspin, norbitals))
eigenvectors (array of float, shape(N, nspin, norbitals, norbitals))
- get_hamiltonian_matrices_at_kpoints(kpoints)
Get hamiltonian matrices at k-points
- Parameters:
kpoints (array of float or Fraction, shape(dim, ) or shape(N, dim)) – k-points.
- Returns:
hamiltonians_matrices – Interaction matrices.
- Return type:
array of complex, shape(norbitals, norbitals) or shape(N, norbitals, norbitals)
- set_hamiltonian(hamiltonian)
Set phonon hamiltonian.
- Parameters:
hamiltonian (FourierInterpolation or ModelHamiltonian or str) – FourierInterpolation or ModelHamiltonian object or path to FourierInterpolation HDF5 data file.
- _hamiltonian
FourierInterpolation or ModelHamiltonian object.
- Type: