Index

_

__init__() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) (hqs_nmr.solver.implementations.system_tools.Group method) (hqs_nmr.solver.implementations.system_tools.HigherSpinState method) (hqs_nmr.solver.solver.NMRSolver method) _abc_impl (hqs_nmr.datatypes.NMRBaseModel attribute) (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) (hqs_nmr.datatypes.NMRSolverSettings attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) (hqs_nmr.solver.solver.NMRSolver attribute) _array_to_list() (in module hqs_nmr.datatypes) _calculate_keys() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) _check_frozen() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method)

_complex2d_to_dict() (in module hqs_nmr.datatypes) _copy_and_set_values() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) _dict_to_complex2d() (in module hqs_nmr.datatypes) _dict_to_list() (in module hqs_nmr.datatypes) _get_value() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) _is_protocol (hqs_nmr.solver.solver.NMRSolver attribute) _is_runtime_protocol (hqs_nmr.solver.solver.NMRSolver attribute) _iter() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) _list_to_array() (in module hqs_nmr.datatypes) _to_dict() (in module hqs_nmr.datatypes)

A

adapt_spectrum_by_j_coupling() (in module hqs_nmr.postprocessing)

B

beta (hqs_nmr.datatypes.NMRCalculationParameters attribute)

C

calc_correlator_function_from_effective_spin_system() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines) calc_correlator_function_parallel() (in module hqs_nmr.solver.implementations.reference_solver) calc_correlator_function_parallel_Sz_conserved() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) calc_correlator_function_serial() (in module hqs_nmr.solver.implementations.reference_solver) calc_correlator_function_using_symmetry_variable_spin_number() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines) calc_correlator_function_variable_spin_number() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) calc_greens_function (hqs_nmr.datatypes.NMRSolverSettings attribute) calc_groundstate_energy() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) calc_groundstate_energy_using_symmetry() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines) calculate_correlator() (in module hqs_nmr.calculate) calculate_eom_greens_function() (in module hqs_nmr.calculate) calculate_greens_function() (in module hqs_nmr.calculate) calculate_spectrum() (in module hqs_nmr.calculate) calculation_parms (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) check_local_su2() (in module hqs_nmr.utils) cluster_molecule() (in module hqs_nmr.hamiltonian_tools) combine_n_subgroups() (in module hqs_nmr.solver.implementations.system_tools) combine_two_spins() (in module hqs_nmr.solver.implementations.system_tools)

combine_two_subgroups() (in module hqs_nmr.solver.implementations.system_tools) construct() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) copy() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) create_new_molecule() (in module hqs_nmr.postprocessing)

D

determine_energy_shift() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) determine_energy_shift_using_symmetry() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines) diagonalize_Sz_and_S2_conserved_hamiltonian() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines) diagonalize_Sz_conserved_hamiltonian() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) dict() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method)

E

EffectiveSpinSystem (class in hqs_nmr.solver.implementations.system_tools) evaluate_braket() (in module hqs_nmr.solver.implementations.Sz_conserved_routines)

evaluate_cluster_correlator() (in module hqs_nmr.calculate) extract_cluster_nmr_parameters() (in module hqs_nmr.hamiltonian_tools) extract_coupling() (in module hqs_nmr.hamiltonian_tools)

F

fit_spline_to_vector_function() (in module hqs_nmr.postprocessing) frequency_MHz (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute), [1] frequency_window_ppm (hqs_nmr.datatypes.NMRCalculationParameters attribute) from_json() (in module hqs_nmr.datatypes) from_orm() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method)

fwhm_Hz (hqs_nmr.datatypes.NMRCalculationParameters attribute) fwhm_ppm (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute)

G

get_fitted_greens_function() (in module hqs_nmr.postprocessing) get_J_sectors() (in module hqs_nmr.solver.implementations.system_tools) get_operator_list() (in module hqs_nmr.solver.implementations.system_tools) get_operator_sum() (in module hqs_nmr.solver.implementations.system_tools) get_symmetrized_matrices() (in module hqs_nmr.solver.implementations.system_tools)

get_weight_matrix() (in module hqs_nmr.spin_dependent_clustering) greens_function (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) Group (class in hqs_nmr.solver.implementations.system_tools) guess_frequency_window_ppm() (in module hqs_nmr.utils) guess_spectrum() (in module hqs_nmr.utils) gyromagnetic_ratios (hqs_nmr.datatypes.NMRCalculationParameters attribute)

H

HigherSpinState (class in hqs_nmr.solver.implementations.system_tools) homoisotope (hqs_nmr.datatypes.NMRCalculationParameters attribute) hqs_nmr module hqs_nmr.calculate module hqs_nmr.conversion module hqs_nmr.datatypes module hqs_nmr.hamiltonian_tools module hqs_nmr.postprocessing module hqs_nmr.solver.implementations.local_SU2_conserved_routines module

hqs_nmr.solver.implementations.nmr_solver module hqs_nmr.solver.implementations.reference_solver module hqs_nmr.solver.implementations.system_tools module hqs_nmr.solver.implementations.Sz_conserved_routines module hqs_nmr.solver.solver module hqs_nmr.spin_dependent_clustering module hqs_nmr.utils module Hz_to_ppm() (in module hqs_nmr.conversion) Hz_to_rad_per_s() (in module hqs_nmr.conversion)

I

identify_effective_spin_contributions() (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) identify_effective_spin_index() (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) identify_spin_dependent_clusters() (in module hqs_nmr.spin_dependent_clustering)

identify_symmetry_groups() (in module hqs_nmr.solver.implementations.system_tools) info() (hqs_nmr.solver.implementations.system_tools.HigherSpinState method) intensity (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute), [1]

J

j_coupling_adaptation_parameters() (in module hqs_nmr.postprocessing) json() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method)

L

lorentzian_broadening_from_fwhm() (in module hqs_nmr.utils) lorentzian_broadening_from_spin_parameters() (in module hqs_nmr.utils)

lowest_energy_in_Sz_sector() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) lowest_energy_Sz_and_S2_conserved_hamiltonian() (in module hqs_nmr.solver.implementations.local_SU2_conserved_routines)

M

magnetically_equivalent_spins() (in module hqs_nmr.hamiltonian_tools) max_cluster_size (hqs_nmr.datatypes.NMRSolverSettings attribute) min_size_local_su2 (hqs_nmr.datatypes.NMRSolverSettings attribute) model_computed_fields (hqs_nmr.datatypes.NMRBaseModel attribute) (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) (hqs_nmr.datatypes.NMRSolverSettings attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) model_config (hqs_nmr.datatypes.NMRBaseModel attribute) (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) (hqs_nmr.datatypes.NMRSolverSettings attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) model_construct() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) model_copy() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) model_dump() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) model_dump_json() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) model_extra (hqs_nmr.datatypes.NMRBaseModel property) (hqs_nmr.datatypes.NMRCalculationParameters property) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D property) (hqs_nmr.datatypes.NMRGreensFunction1D property) (hqs_nmr.datatypes.NMRResultGreensFunction1D property) (hqs_nmr.datatypes.NMRResultSpectrum1D property) (hqs_nmr.datatypes.NMRSolverSettings property) (hqs_nmr.datatypes.NMRSpectrum1D property) model_fields (hqs_nmr.datatypes.NMRBaseModel attribute) (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute) (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) (hqs_nmr.datatypes.NMRSolverSettings attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) model_fields_set (hqs_nmr.datatypes.NMRBaseModel property) (hqs_nmr.datatypes.NMRCalculationParameters property) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D property) (hqs_nmr.datatypes.NMRGreensFunction1D property) (hqs_nmr.datatypes.NMRResultGreensFunction1D property) (hqs_nmr.datatypes.NMRResultSpectrum1D property) (hqs_nmr.datatypes.NMRSolverSettings property) (hqs_nmr.datatypes.NMRSpectrum1D property)

model_json_schema() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) model_parametrized_name() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) model_post_init() (hqs_nmr.datatypes.NMRBaseModel method) (hqs_nmr.datatypes.NMRCalculationParameters method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D method) (hqs_nmr.datatypes.NMRGreensFunction1D method) (hqs_nmr.datatypes.NMRResultGreensFunction1D method) (hqs_nmr.datatypes.NMRResultSpectrum1D method) (hqs_nmr.datatypes.NMRSolverSettings method) (hqs_nmr.datatypes.NMRSpectrum1D method) model_rebuild() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) model_validate() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) model_validate_json() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) model_validate_strings() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) module hqs_nmr hqs_nmr.calculate hqs_nmr.conversion hqs_nmr.datatypes hqs_nmr.hamiltonian_tools hqs_nmr.postprocessing hqs_nmr.solver.implementations.local_SU2_conserved_routines hqs_nmr.solver.implementations.nmr_solver hqs_nmr.solver.implementations.reference_solver hqs_nmr.solver.implementations.system_tools hqs_nmr.solver.implementations.Sz_conserved_routines hqs_nmr.solver.solver hqs_nmr.spin_dependent_clustering hqs_nmr.utils molecule_parms (hqs_nmr.datatypes.NMRResultGreensFunction1D attribute) (hqs_nmr.datatypes.NMRResultSpectrum1D attribute)

N

nmr_rescale_frequencies() (in module hqs_nmr.utils) nmr_solver() (in module hqs_nmr.solver.implementations.nmr_solver) nmr_solver_local_su2() (in module hqs_nmr.solver.implementations.nmr_solver) nmr_spin_hamiltonian() (in module hqs_nmr.hamiltonian_tools) NMRBaseModel (class in hqs_nmr.datatypes) NMRCalculationParameters (class in hqs_nmr.datatypes) NMRExperimentalSpectrum1D (class in hqs_nmr.datatypes) NMRGreensFunction1D (class in hqs_nmr.datatypes) NMRResultGreensFunction1D (class in hqs_nmr.datatypes)

NMRResultSpectrum1D (class in hqs_nmr.datatypes) NMRSolver (class in hqs_nmr.solver.solver) NMRSolverSettings (class in hqs_nmr.datatypes) NMRSpectrum1D (class in hqs_nmr.datatypes) non_normalized_values() (in module hqs_nmr.utils) normalize_correlator() (in module hqs_nmr.utils) normalize_spectrum (hqs_nmr.datatypes.NMRCalculationParameters attribute) normalized_spin_dependent_gyromagnetic_ratios() (in module hqs_nmr.hamiltonian_tools) num_spin_half() (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) number_omegas (hqs_nmr.datatypes.NMRCalculationParameters attribute)

O

omegas_ppm (hqs_nmr.datatypes.NMRCalculationParameters attribute) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D attribute), [1] (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute)

only_relevant_spins (hqs_nmr.datatypes.NMRSolverSettings attribute) operator_right (hqs_nmr.datatypes.NMRSolverSettings attribute) operators_left (hqs_nmr.datatypes.NMRSolverSettings attribute)

P

parse_file() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) parse_obj() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method)

parse_raw() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) ppm_to_Hz() (in module hqs_nmr.conversion) ppm_to_rad_per_s() (in module hqs_nmr.conversion) prepare_j_coupling_adaptation() (in module hqs_nmr.postprocessing) prepare_shifting() (in module hqs_nmr.postprocessing)

R

rad_per_s_to_Hz() (in module hqs_nmr.conversion) rad_per_s_to_ppm() (in module hqs_nmr.conversion) rediscretize_frequency_range() (in module hqs_nmr.postprocessing) reduce_contributions_to_relevant_spins() (in module hqs_nmr.utils)

reference_energy (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) reference_nmr_solver() (in module hqs_nmr.solver.implementations.reference_solver) register_frequency_solver() (in module hqs_nmr.solver.solver)

S

S2_term_combined_higher_spins() (in module hqs_nmr.solver.implementations.system_tools) S2_term_higher_spin() (in module hqs_nmr.solver.implementations.system_tools) S2_term_spin_half() (in module hqs_nmr.solver.implementations.system_tools) schema() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method) schema_json() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method)

set_groups() (hqs_nmr.solver.implementations.system_tools.EffectiveSpinSystem method) set_I_minus_operator() (in module hqs_nmr.solver.implementations.Sz_conserved_routines) sh_to_matrix() (in module hqs_nmr.hamiltonian_tools) shift_greens_function() (in module hqs_nmr.postprocessing) simplify_spin_expression() (in module hqs_nmr.utils) solve_exactly (hqs_nmr.datatypes.NMRSolverSettings attribute) solver_settings (hqs_nmr.datatypes.NMRCalculationParameters attribute) solver_str (hqs_nmr.datatypes.NMRSolverSettings attribute) spectrum (hqs_nmr.datatypes.NMRResultSpectrum1D attribute) spin_dependent_cluster_finder() (in module hqs_nmr.spin_dependent_clustering) spin_dependent_cluster_list() (in module hqs_nmr.spin_dependent_clustering) split_group() (in module hqs_nmr.solver.implementations.system_tools)

T

threshold_matrix_elements (hqs_nmr.datatypes.NMRSolverSettings attribute) to_json() (in module hqs_nmr.datatypes)

tolerance_couplings (hqs_nmr.datatypes.NMRSolverSettings attribute) tolerance_shifts (hqs_nmr.datatypes.NMRSolverSettings attribute)

U

update_forward_refs() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method)

V

validate() (hqs_nmr.datatypes.NMRBaseModel class method) (hqs_nmr.datatypes.NMRCalculationParameters class method) (hqs_nmr.datatypes.NMRExperimentalSpectrum1D class method) (hqs_nmr.datatypes.NMRGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultGreensFunction1D class method) (hqs_nmr.datatypes.NMRResultSpectrum1D class method) (hqs_nmr.datatypes.NMRSolverSettings class method) (hqs_nmr.datatypes.NMRSpectrum1D class method)

values (hqs_nmr.datatypes.NMRGreensFunction1D attribute) (hqs_nmr.datatypes.NMRSpectrum1D attribute) verbose (hqs_nmr.datatypes.NMRSolverSettings attribute)

W

weight_offset (hqs_nmr.datatypes.NMRSolverSettings attribute)