gem.solvers.simple_ed.SimpleED.__init__

SimpleED.__init__(norb, use_Ntot=False, use_Sz=False, dtype=<class 'numpy.complex128'>, N_sector=None, Sz_sector=None, solver_params=None, comm=None, **kwargs)[source]

Initialize the solver with the given number of orbitals and symmetry settings.

Parameters:

  • norb – int. Total number of spin-orbital levels in the embedding Hamiltonian.

  • use_Ntot – bool, optional. Whether to exploit particle-number conservation (default: False).

  • use_Sz – bool, optional. Whether to exploit Sz conservation (default: False).

  • dtype – Data type for the solver.

  • N_sector – int, optional. Particle-number sector to solve if use_Ntot is True (default: None).

  • Sz_sector – int, optional. Sz sector to solve if use_Sz is True (default: None).

  • solver_params – dict, optional. Parameters for the solver (default: None).

  • comm – mpi4py communicator, optional. The sectors are distributed over its ranks. Defaults to MPI.COMM_WORLD when mpi4py is available (set solver_params['use_mpi'] = False to force the serial path) and to a serial stand-in otherwise.