gem.solvers.simple_ed.SimpleED.solve_Hemb

SimpleED.solve_Hemb(num_eig=None, which=None, tol=None, dense_cutoff=None, bw_cutoff=None, verbose=0, T=0.0)[source]

Solve for the ground state, and some excited states if not all, of the embedded Hamiltonian of this fragment. For thermal calculation, the global partition function is required.

Parameters:

  • num_eig – int, optional. Number of eigenvalues to compute. Read from solver_params when not given; if it is None there too, only the ground state is computed at T=0 while at T>0 the full Hamiltonian of each sector is diagonalised.

  • dense_cutoff – int, optional. Sectors of dimension smaller than this are diagonalised fully (eigh), the larger ones partially (eigsh). Read from solver_params when not given, default 4000.

  • bw_cutoff – float, optional. At T>0, states whose Boltzmann weight exp(-beta*(E-gs_ene)) falls below this are dropped from the partition function. Read from solver_params when not given, default 1e-8.

  • verbose – int. Level of verbosity (default 0).

  • T – float. Electronic temperature (default 0).

Collective: every rank diagonalises its own sectors, then gs_ene, Zpart, Tstates, deg, bw_list and the returned (gs_wf, gs_ene) are reduced/broadcast and hold globally.