+------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | Parameter Name | Type | Default | Documentation | +========================+=====================================+===============================+========================================================================================================+ | h_int | Operator | -- | Interacting part of the atomic Hamiltonian | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | n_cycles | int | -- | Number of QMC cycles | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | partition_method | str | "autopartition" | Partition method | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | quantum_numbers | list(Operator) | [] | Quantum numbers | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | length_cycle | int | 50 | Length of a single QMC cycle | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | n_warmup_cycles | int | 5000 | Number of cycles for thermalization | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | random_seed | int | 34788 + 928374 * MPI.rank | Seed for random number generator | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | random_name | str | "" | Name of random number generator | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | max_time | int | -1 = infinite | Maximum runtime in seconds, use -1 to set infinite | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | verbosity | int | 3 on MPI rank 0, 0 otherwise. | Verbosity level | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | move_shift | bool | true | Add shifting an operator as a move? | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | move_double | bool | false | Add double insertions as a move? | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | use_trace_estimator | bool | false | Calculate the full trace or use an estimate? | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | measure_g_tau | bool | true | Measure G(tau)? | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | measure_g_l | bool | false | Measure G_l (Legendre)? | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | measure_pert_order | bool | false | Measure perturbation order? | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | measure_density_matrix | bool | false | Measure the reduced impurity density matrix? | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | use_norm_as_weight | bool | false | Use the norm of the density matrix in the weight if true, otherwise use Trace | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | performance_analysis | bool | false | Analyse performance of trace computation with histograms (developers only)? | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | proposal_prob | dict(str:float) | {} | Operator insertion/removal probabilities for different blocks | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | move_global | dict(str : dict(indices : indices)) | {} | List of global moves (with their names). Each move is specified with an index substitution dictionary. | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | move_global_prob | double | 0.05 | Overall probability of the global moves | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+ | imag_threshold | double | 1.e-15 | Threshold below which imaginary components of Delta and h_loc are set to zero | +------------------------+-------------------------------------+-------------------------------+--------------------------------------------------------------------------------------------------------+