Index

A

admissible_levels() (in module qscat.core) alpha_R() (qscat.model.FlexibleDiatomicModel method) analyze_potential() (in module qscat.tuning) animate_artists() (in module qscat.viz)

animate_wavefunction() (in module qscat.viz) anion_electronic_states() (in module qscat.core) assert_shared_real_nodes() (in module qscat.core) AsymptoticDiscreteState (class in qscat.core.nrm)

B

backend_used (qscat.linalg.ShiftInvertEigs property) (qscat.linalg.SparseLU property) BackendError basis_covers() (in module qscat.core)

beta_R() (qscat.model.FlexibleDiatomicModel method) bo_basis() (in module qscat.core) bo_basis_from_levels() (in module qscat.core) BoBasis (class in qscat.core) BoState (class in qscat.core)

C

c_product() (in module qscat.linalg) channel_vector() (in module qscat.core) charge (qscat.model.ResonanceModel property) chi (qscat.core.ScatteringProblem property) (qscat.core.VibrationalBasis attribute) ComparisonPanel (class in qscat.core) complex_to_hsv() (in module qscat.viz)

complex_to_rgb() (in module qscat.viz) converged (qscat.tuning.ProbeResult attribute) ConvergenceError cost (qscat.tuning.ProbeResult attribute) coulomb_f_en() (in module qscat.special) coulomb_g_en() (in module qscat.special) coulomb_h1_en() (in module qscat.special)

D

da_cross_section() (in module qscat.core) (qscat.core.ScatteringProblem method) default_backend() (in module qscat.linalg) detail (qscat.tuning.ProbeResult attribute) DiatomicResonanceModel (class in qscat.model) diff_matrix() (in module qscat.dvr) Dirac (class in qscat.core)

DiscreteState (class in qscat.core.nrm) dr_cross_section() (in module qscat.core) (qscat.core.ScatteringProblem method) dr_solve() (in module qscat.core) DrResult (class in qscat.core) dvr_first_derivative_at_node() (in module qscat.dvr) dvr_interpolation_matrix() (in module qscat.dvr)

E

E_n (qscat.core.nrm.NrmIngredients attribute) ecs_angle_family() (in module qscat.core) ecs_map() (in module qscat.ecs) eigen() (in module qscat.dvr) electronic_curves() (in module qscat.core) electronic_grid() (in module qscat.core) ElectronicCurves (class in qscat.core) ElementSpec (class in qscat.dvr) ell (qscat.model.ResonanceModel property) energies (qscat.core.ExactResonanceStates attribute) energy_contour_levels() (in module qscat.viz)

eps (qscat.core.ScatteringProblem property) (qscat.core.VibrationalBasis attribute) EquidistantProjector (class in qscat.viz) equidistribution_elements() (in module qscat.tuning) eta_incident() (in module qscat.core) eta_outgoing() (in module qscat.core) EV_TO_HARTREE (in module qscat.units) ev_to_hartree() (in module qscat.units) exact_resonance_states() (in module qscat.core) (qscat.core.ScatteringProblem method) ExactResonanceStates (class in qscat.core) Extractor (class in qscat.core)

F

fem_grid_exp_tail() (in module qscat.core) FemDvrEcsGrid (class in qscat.dvr) fill_factor (qscat.linalg.ShiftInvertEigs property) (qscat.linalg.SparseLU property)

find_resonance_pole() (in module qscat.ecs) flat() (qscat.core.BoBasis method) FlexibleDiatomicModel (class in qscat.model) Flux (class in qscat.core) from_diatomic() (in module qscat.model)

G

gaussian_coeffs() (in module qscat.core) get_default_backend() (in module qscat.linalg) gll_nodes_weights() (in module qscat.dvr) grid_cost() (in module qscat.tuning)

GridCost (class in qscat.tuning) GridError grids (qscat.dvr.TensorGrid property) GridSpec (class in qscat.dvr)

H

hamiltonian() (in module qscat.dvr) (qscat.model.DiatomicResonanceModel method) (qscat.model.FlexibleDiatomicModel method) (qscat.model.IonicResonanceModel method) (qscat.model.ResonanceModel method) hamiltonian_nd() (in module qscat.dvr)

hankel_point_value() (in module qscat.core) HARTREE_TO_EV (in module qscat.units) hartree_to_ev() (in module qscat.units) has_states (qscat.core.BoBasis property) (qscat.core.ElectronicCurves property) hsv_to_rgb() (in module qscat.viz)

I

impulse (qscat.tuning.IncidentSpec attribute) incident_energy() (qscat.tuning.IncidentSpec method) IncidentSpec (class in qscat.tuning) initial_state() (in module qscat.core) interaction_diag() (qscat.model.DiatomicResonanceModel method) (qscat.model.FlexibleDiatomicModel method) (qscat.model.IonicResonanceModel method) (qscat.model.ResonanceModel method)

interaction_region() (in module qscat.tuning) IonicResonanceModel (class in qscat.model) is_quotable (qscat.core.OverlapPair property) is_resonance (qscat.core.OverlapPair property) items() (qscat.core.BoBasis method)

K

kinetic() (in module qscat.dvr) kinetic_nd() (in module qscat.dvr)

kinetic_sparse() (in module qscat.dvr) kron_sum() (in module qscat.linalg)

L

label (qscat.core.BoState property) (qscat.core.OverlapPair property) lam() (qscat.model.DiatomicResonanceModel method) lam_R() (qscat.model.FlexibleDiatomicModel method) lcp_da_cross_section() (in module qscat.core) (qscat.core.ScatteringProblem method)

lcp_resonance_levels() (in module qscat.core) lcp_ve_cross_section() (in module qscat.core) (qscat.core.ScatteringProblem method) levels() (qscat.core.BoBasis method) load() (qscat.core.ExactResonanceStates class method) (qscat.core.ResonanceLevels class method) local_complex_potential() (in module qscat.core)

M

make_cn_stepper() (in module qscat.evolution) make_pade_stepper() (in module qscat.evolution) make_sparse_cn_stepper() (in module qscat.evolution) match_angle_stable() (in module qscat.ecs) max_stable_angle() (in module qscat.tuning) memory_bytes() (qscat.linalg.ShiftInvertEigs method) (qscat.linalg.SparseLU method) min_overlap (qscat.core.nrm.NrmIngredients attribute) ModelError

module qscat.dvr qscat.ecs qscat.evolution qscat.linalg qscat.model qscat.special qscat.tuning qscat.viz mu (qscat.model.ResonanceModel property)

N

n_curves (qscat.core.ElectronicCurves property) n_eff() (in module qscat.core) n_factorizations (qscat.linalg.ShiftInvertEigs property) ndim (qscat.dvr.TensorGrid property) near() (qscat.linalg.ShiftInvertEigs method) nrm_da_cross_section() (in module qscat.core.nrm) (qscat.core.ScatteringProblem method)

nrm_ingredients() (in module qscat.core.nrm) nrm_ve_cross_section() (in module qscat.core.nrm) (qscat.core.ScatteringProblem method) NrmIngredients (class in qscat.core.nrm) nuclear_grid() (in module qscat.core)

O

observation (qscat.tuning.IncidentSpec attribute) optimal_real_mesh() (in module qscat.tuning) order_for_wavenumber() (in module qscat.tuning) ordering (qscat.linalg.SparseLU property) ordering_used (qscat.linalg.ShiftInvertEigs property) (qscat.linalg.SparseLU property)

outer() (qscat.dvr.TensorGrid method) outgoing_channel() (in module qscat.core) outgoing_channel_nuclear() (in module qscat.core) outgoing_surface_wave() (in module qscat.core) overlap() (in module qscat.core) OverlapPair (class in qscat.core)

P

pade_roots() (in module qscat.evolution) pair_by_overlap() (in module qscat.core) pair_one_to_one() (in module qscat.core) peak_alignment() (in module qscat.core) peak_positions() (in module qscat.core) PeakAlignment (class in qscat.core) phi_d() (qscat.core.nrm.AsymptoticDiscreteState method) (qscat.core.nrm.DiscreteState method) (qscat.core.nrm.PhysicalDiscreteState method) PhysicalDiscreteState (class in qscat.core.nrm) plot_cross_sections() (in module qscat.core) plot_resonance_levels() (in module qscat.core) plot_route_comparison() (in module qscat.core)

plot_wavefunction_2d() (in module qscat.viz) points() (qscat.dvr.TensorGrid method) position (qscat.tuning.IncidentSpec attribute) potential_nd() (in module qscat.dvr) PotentialProfile (class in qscat.tuning) probe_channel_representation() (in module qscat.tuning) probe_electronic() (in module qscat.tuning) probe_nuclear() (in module qscat.tuning) ProbeResult (class in qscat.tuning) project() (qscat.viz.EquidistantProjector method) project_values() (qscat.viz.EquidistantProjector method) propagate() (in module qscat.core) propose_grid() (in module qscat.tuning)

Q

qscat.dvr module qscat.ecs module qscat.evolution module qscat.linalg module

qscat.model module qscat.special module qscat.tuning module qscat.viz module QscatError

R

R (qscat.core.nrm.NrmIngredients attribute) real_index_near() (qscat.dvr.FemDvrEcsGrid method) real_mask() (qscat.dvr.TensorGrid method) real_weight() (in module qscat.core) record() (qscat.core.Dirac method) (qscat.core.Extractor method) (qscat.core.Flux method) (qscat.core.TannorWeeks method) refactor() (qscat.linalg.SparseLU method) refine() (in module qscat.tuning) Refine2dReport (class in qscat.tuning) Refine2dStep (class in qscat.tuning) refine_elements_in_window() (in module qscat.tuning) refine_to_2d_convergence() (in module qscat.tuning) region_magnitudes() (in module qscat.viz)

required_extent() (in module qscat.tuning) (qscat.tuning.IncidentSpec method) residual_electronic (qscat.core.ExactResonanceStates attribute) residual_nuclear (qscat.core.ExactResonanceStates attribute) resonance_curve() (in module qscat.core) resonance_curve_arrays() (in module qscat.tuning) resonance_levels() (in module qscat.core) (qscat.core.ScatteringProblem method) ResonanceLevels (class in qscat.core) ResonanceModel (class in qscat.model) result (qscat.core.Dirac property) (qscat.core.TannorWeeks property) riccati_bessel_en() (in module qscat.special) riccati_bessel_en_mass() (in module qscat.special) riccati_hankel_en() (in module qscat.special) riccati_hankel_en_mass() (in module qscat.special)

S

save() (qscat.core.ExactResonanceStates method) (qscat.core.ResonanceLevels method) ScatteringProblem (class in qscat.core) segmented_grid() (in module qscat.core) series (qscat.core.Flux property) set_default_backend() (in module qscat.linalg) shape (qscat.dvr.TensorGrid property) (qscat.linalg.ShiftInvertEigs property) (qscat.linalg.SparseLU property) shell_R() (qscat.model.FlexibleDiatomicModel method) shift_mev (qscat.core.OverlapPair property) ShiftInvertEigs (class in qscat.linalg) sigma (qscat.tuning.IncidentSpec attribute) sigma() (qscat.core.Dirac method) (qscat.core.Extractor method) (qscat.core.Flux method) (qscat.core.TannorWeeks method)

sigma_from_correlations() (in module qscat.core) size (qscat.dvr.TensorGrid property) SmoothR (class in qscat.model) solve() (qscat.linalg.SparseLU method) SparseLU (class in qscat.linalg) sqrt_weights() (qscat.dvr.TensorGrid method) states (qscat.core.ExactResonanceStates attribute) surface() (qscat.model.DiatomicResonanceModel method) (qscat.model.FlexibleDiatomicModel method) (qscat.model.IonicResonanceModel method) (qscat.model.ResonanceModel method) symmetric (qscat.linalg.SparseLU property)

T

TailR (class in qscat.model) TannorWeeks (class in qscat.core) td_da_cross_section() (in module qscat.core) (qscat.core.ScatteringProblem method) td_da_cross_sections_all() (in module qscat.core) (qscat.core.ScatteringProblem method) td_ve_cross_section() (in module qscat.core) (qscat.core.ScatteringProblem method)

td_ve_cross_sections_all() (in module qscat.core) (qscat.core.ScatteringProblem method) tensor_cost() (in module qscat.tuning) TensorCost (class in qscat.tuning) TensorGrid (class in qscat.dvr) tune_ecs_tail() (in module qscat.tuning) tw_analysis() (in module qscat.tuning)

U

update() (qscat.viz.WavefunctionArtist method)

V

v0() (qscat.model.DiatomicResonanceModel method) (qscat.model.FlexibleDiatomicModel method) (qscat.model.IonicResonanceModel method) (qscat.model.ResonanceModel method) v_d_discrete (qscat.core.nrm.NrmIngredients attribute) V_dn (qscat.core.nrm.NrmIngredients attribute) v_dr_diag() (in module qscat.core) v_int() (qscat.model.DiatomicResonanceModel method) (qscat.model.FlexibleDiatomicModel method) (qscat.model.IonicResonanceModel method) (qscat.model.ResonanceModel method)

value (qscat.tuning.ProbeResult attribute) ve_cross_section() (in module qscat.core) (qscat.core.ScatteringProblem method) Verdict (in module qscat.core) vibrational_states() (in module qscat.core) VibrationalBasis (class in qscat.core)

W

WavefunctionArtist (class in qscat.viz) weights() (qscat.dvr.TensorGrid method)

widths (qscat.core.ExactResonanceStates attribute) with_shell() (qscat.model.FlexibleDiatomicModel method)