Solve Parameters

Parameter Name	Type	Default	Documentation
h_int	Operator	–	Interacting part of the atomic Hamiltonian
n_cycles	long	–	Number of QMC cycles
partition_method	str	“autopartition”	Partition method
quantum_numbers	list(Operator)	[]	Quantum numbers
loc_n_min	int	0	Restrict local Hilbert space to states with at least this number of particles
loc_n_max	int	INT_MAX	Restrict local Hilbert space to states with at most this number of particles
length_cycle	long	50	Length of a single QMC cycle
n_warmup_cycles	long	5000	Number of cycles for thermalization
random_seed	long	34788 + 928374 * MPI.rank	Seed for random number generator
random_name	str	“”	Name of random number generator
max_time	long	-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	true	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)? \(G_{ij}(\tau)=G_{ji}^*(\tau)\) is enforced for the resulting G(tau)
measure_G_l	bool	false	Measure G_l (Legendre)? Note, no hermiticity in G_l is ensured
measure_O_tau	std::optional<std::pair<many_body_op_t, many_body_op_t>>	{}	Measure O_tau by insertion
measure_O_tau_min_ins	int	10	Minumum of operator insertions in: O_tau by insertion measure
measure_G2_tau	bool	false	Measure G^4(tau,tau’,tau’’) with three fermionic times.
measure_G2_iw	bool	false	Measure G^4(inu,inu’,inu’’) with three fermionic frequencies.
measure_G2_iw_nfft	bool	false	Measure G^4(inu,inu’,inu’’) with three fermionic frequencies.
measure_G2_iw_pp	bool	false	Measure G^4(iomega,inu,inu’) within the particle-particle channel.
measure_G2_iw_pp_nfft	bool	false	Measure G^4(iomega,inu,inu’) within the particle-particle channel.
measure_G2_iw_ph	bool	false	Measure G^4(iomega,inu,inu’) within the particle-hole channel.
measure_G2_iw_ph_nfft	bool	false	Measure G^4(iomega,inu,inu’) within the particle-hole channel.
measure_G2_iwll_pp	bool	false	Measure G^2(iomega,l,l’) within the particle-particle channel.
measure_G2_iwll_ph	bool	false	Measure G^2(iomega,l,l’) within the particle-hole channel.
measure_G2_block_order	block_order	block_order::AABB	Order of block indices in the definition of G^2.
measure_G2_blocks	std::set<std::pair<std::string, std::string>>	measure all blocks	List of block index pairs of G^2 to measure.
measure_G2_n_tau	int	10	Number of imaginary time slices for G^4 measurement.
measure_G2_n_bosonic	int	30	Number of bosonic Matsubara frequencies for G^4 measurement.
measure_G2_n_fermionic	int	30	Number of fermionic Matsubara frequencies for G^4 measurement.
measure_G2_n_l	int	20	Number of Legendre coefficients for G^4(iomega,l,l’) measurement.
measure_G2_iwll_nfft_buf_size	int	100	NFFT buffer size for G^4(iomega,l,l’) measurement.
nfft_buf_sizes	std::map<std::string, long>	100 for every block	NFFT buffer sizes for different blocks
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
initial_configuration	std::optional<configuration>	{}	Initial configuration of the run. (advanced –> use with care!)
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-13	Threshold below which imaginary components of Delta and h_loc are set to zero
det_init_size	int	100	The maximum size of the determinant matrix before a resize
det_n_operations_before_check	int	100	Max number of ops before the test of deviation of the det, M^-1 is performed.
det_precision_warning	double	1.e-8	Threshold for determinant precision warnings
det_precision_error	double	1.e-5	Threshold for determinant precision error
det_singular_threshold	double	-1	Bound for the determinant matrix being singular, abs(det) > singular_threshold. If <0, it is !isnormal(abs(det))
off_diag_threshold	double	0.0	Threshold below which which off diagonal components of hloc are set to 0
h_loc0	std::optional<many_body_op_t>	{}	Quadratic part of the local Hamiltonian. Must be provided if the Delta interface is used