gem.solvers.simple_ed.SimpleED

class gem.solvers.simple_ed.SimpleED(norb, use_Ntot=False, use_Sz=False, dtype=<class 'numpy.complex128'>, N_sector=None, Sz_sector=None, solver_params=None, **kwargs)

Simple exact diagonalization solver for a general embedding Hamiltonian.

Symmetry sectors are controlled by use_Ntot / use_Sz (which symmetries to exploit) and N_sector / Sz_sector (which sector(s) to include):

• N_sector = <int> — solve only that particle-number sector.

• N_sector = None — solve all particle-number sectors.

• Sz_sector = <int> — solve only that Sz sector.

• Sz_sector = None — solve all Sz sectors.

The Hamiltonian is built and diagonalised independently in each sector. Expectation values (density matrix, energies) are obtained as thermal/degeneracy-weighted averages across all included sectors.

Methods

build_Hemb(D, eloc, Lambdac, V2E[, mu, ...])	Build the embedding Hamiltonian in every active sector.
build_denmat_op()
build_docc_op(i[, debug])	Build double-occupancy operator for orbitals (i, i+1) in sector 0.
calc_density_matrix()	Compute the one-body density matrix as a thermal/degeneracy average across all active sectors.
calc_double_occ(i)	Compute thermal double occupancy on orbital (i, i+1) averaged over all sectors.
compute_E1loc(nimp)	One-body local energy (impurity block) averaged across sectors.
compute_E2loc()	Two-body local energy averaged across sectors.
solve_Hemb([num_eig, which, tol, verbose, T])	Diagonalise each sector and build the global (thermal) partition function.

build_S2_op
build_h1e
build_one_body
build_two_body
h5read_state
h5write_gs
inner

Methods

__init__(norb[, use_Ntot, use_Sz, dtype, ...])
build_Hemb(D, eloc, Lambdac, V2E[, mu, ...])	Build the embedding Hamiltonian in every active sector.
build_S2_op()
build_denmat_op()
build_docc_op(i[, debug])	Build double-occupancy operator for orbitals (i, i+1) in sector 0.
build_h1e(eloc, D, Lambdac, mu[, verbose])
build_one_body(H1E)
build_two_body(Umatrix[, debug])
calc_density_matrix()	Compute the one-body density matrix as a thermal/degeneracy average across all active sectors.
calc_double_occ(i)	Compute thermal double occupancy on orbital (i, i+1) averaged over all sectors.
compute_E1loc(nimp)	One-body local energy (impurity block) averaged across sectors.
compute_E2loc()	Two-body local energy averaged across sectors.
h5read_state(filename, group_path, name)
h5write_gs(filename, group_path, name)
inner(bra, ket[, operator])
solve_Hemb([num_eig, which, tol, verbose, T])	Diagonalise each sector and build the global (thermal) partition function.