Index

A

absorption_spectra() (in module lumeq.polariton.greens_func) action() (toy_qm method) add_colorbar_map() (in module lumeq.plot.utils) add_molecule() (in module lumeq.dynamics.dimers_in_crystal) add_molecules_cell() (in module lumeq.dynamics.dimers_in_crystal) align_principal_axes() (in module lumeq.utils.sec_mole) analyze() (in module lumeq.opt.mrsf_roks) (in module lumeq.opt.mrsf_uks) (MRSF_TDA method), [1]

analyze_wf_property() (Exciton method) angular_property() (in module lumeq.dynamics.oscillator_dynamics) ao_on_grids() (Grids method) apply_gate_on_mps() (in module lumeq.spins.infinite_mps_block) assemble_amplitudes() (in module lumeq.property.rdm_analysis) atom (MoleculeInput attribute) autocorrelation() (in module lumeq.plot.vibrational_spectra)

B

barzilai_borwein_step() (Grassmann method) basis (SCFInput attribute) becke_partition() (EnergyDensity method) beta_layer() (in module lumeq.spins.circuit) bose_einstein_distribution() (in module lumeq.polariton.condensate)

broadening() (in module lumeq.plot.utils) brokenaxes() (in module lumeq.plot.utils) build_atom() (in module lumeq.utils.pyscf_helper) build_evolution_gate() (in module lumeq.spins.infinite_mps_block) build_molecule() (in module lumeq.utils.pyscf_helper) build_trans_density() (in module lumeq.property.sapt_dispersion)

C

cal_density_matrices() (EnergyDensity method) cal_dihedral_angle() (in module lumeq.utils.sec_mole) cal_dipole_interactions() (in module lumeq.dynamics.dimers_in_crystal) cal_dipoles() (in module lumeq.property.rdm_analysis) cal_electronic_energy1() (in module lumeq.dynamics.electronic_dynamics_gs) cal_electronic_energy2() (in module lumeq.dynamics.electronic_dynamics_gs) cal_electronic_energy_force() (CurvyStep method) cal_electronic_force() (ElectronicStep method) (in module lumeq.dynamics.electronic_dynamics_gs) cal_energy() (Exciton method) cal_excitation_lambda_factor() (EnergyDensity method) cal_excited_state() (EnergyDensity method) cal_force() (ExcitonStep method) cal_idempotency() (in module lumeq.dynamics.electronic_dynamics_gs) cal_ipr_value() (Exciton method) cal_multipole_matrix_d1() (in module lumeq.polariton.qed_ks_grad) cal_multipole_matrix_fd() (in module lumeq.polariton.qed_ks_grad) cal_orbital_property() (in module lumeq.property.orbital_property) cal_overlap_detach_attach_density() (EnergyDensity method) cal_property_from_scratch() (in module lumeq.property.orbital_property) cal_pulay_force() (in module lumeq.dynamics.electronic_dynamics_gs) cal_r_correlation() (Exciton method) cal_rdm1() (in module lumeq.property.rdm_analysis) cal_sapt() (in module lumeq.property.sapt_dispersion) cal_sapt_r() (in module lumeq.property.sapt_dispersion) cal_sapt_u() (in module lumeq.property.sapt_dispersion) cal_spectra() (Exciton method) (in module lumeq.plot.vibrational_spectra) cal_wf_overlap() (in module lumeq.property.wf_overlap) cal_wf_overlap_r() (in module lumeq.property.wf_overlap) cal_wf_overlap_r0() (in module lumeq.property.wf_overlap) cal_wf_overlap_sf() (in module lumeq.property.wf_overlap) cal_wf_overlap_u() (in module lumeq.property.wf_overlap) cavity_freq (QEDInput attribute) cavity_mode (QEDInput attribute) cavity_model (QEDInput attribute) cg_fletcher_reeves() (in module lumeq.opt.optimization) cg_polak_ribiere() (in module lumeq.opt.optimization) change_matrix_phase_c() (in module lumeq.utils.fdiff) change_matrix_phase_rc() (in module lumeq.utils.fdiff) change_number_phase() (in module lumeq.utils.fdiff) change_phase() (in module lumeq.property.wf_overlap) change_wf_phase() (in module lumeq.utils.fdiff) charge (MoleculeInput attribute) check_energy_core() (EnergyDensity method) check_energy_coulomb_exchange() (EnergyDensity method) check_energy_functional() (EnergyDensity method) check_energy_jk() (EnergyDensity method) check_energy_xc() (EnergyDensity method) check_sanity() (Exciton method) (Grassmann_Quotient method) (OrthogonalGroup method) (Stiefel method)

check_tangent() (Grassmann_Quotient method) (Riemannian method) (Stiefel method) check_transtion_density() (EnergyDensity method) choose_direction() (in module lumeq.opt.optimization) cis_n_roots (TDInput attribute) cis_singlets (TDInput attribute) cis_triplets (TDInput attribute) clebsch_gordan_coeff_direct() (in module lumeq.utils.cg_coeffs) clebsch_gordan_coeff_recur() (in module lumeq.utils.cg_coeffs) coeff (fdiff property) collect_lists() (in module lumeq.utils.utils) combine_same_terms() (in module lumeq.utils.wick_contraction) commutator() (in module lumeq.utils.wick_contraction) compute() (fdiff method) conjugate_gradient() (in module lumeq.opt.optimization) (Riemannian method) conjugate_gradient_step() (Quotient_Grassmann method) contract_from_left() (in module lumeq.spins.infinite_mps_block) contract_from_right() (in module lumeq.spins.infinite_mps_block) contract_hamil_delta() (in module lumeq.utils.wick_contraction) convergence (SCFInput attribute) convert_different_units() (in module lumeq.utils.unit_conversion) convert_other_property() (in module lumeq.utils.unit_conversion) convert_parameter_units() (Exciton method) (NuclearStep method) (OscillatorStep method) (PhotonStep2 method) convert_property_to_energy() (in module lumeq.utils.unit_conversion) convert_roks_to_uks() (in module lumeq.opt.mrsf_uks) convert_same_units() (in module lumeq.utils.unit_conversion) convert_string() (in module lumeq.utils.parser) convert_units() (in module lumeq.utils.unit_conversion) coords (MoleculeInput attribute) correlated_sample() (Sampler method) cphf_with_freq() (in module lumeq.polariton.qed_ks_response) creat_mesh_grids() (EnergyDensity method) (in module lumeq.property.grids) create_circuit() (in module lumeq.spins.circuit) create_qubits_1d() (in module lumeq.spins.circuit) create_qubits_2d() (in module lumeq.spins.circuit) cs_decompose() (in module lumeq.opt.grassmann) CurvyStep (class in lumeq.dynamics.electronic_dynamics_gs) cy_get_mass_on_basis() (CurvyStep method) cy_orbital_response() (CurvyStep method) cy_update_delta() (CurvyStep method) cy_update_density() (CurvyStep method)

D

debug (QEDInput attribute) (SCFInput attribute) decompose_energy_density() (EnergyDensity method) decompose_energy_density_es() (EnergyDensity method) decompose_energy_density_gs() (EnergyDensity method) default_unit_index() (in module lumeq.utils.unit_conversion) density_of_states_e() (in module lumeq.polariton.greens_func) density_of_states_p() (in module lumeq.polariton.greens_func) density_on_grids() (EnergyDensity method) (Grids method) density_purification() (in module lumeq.dynamics.electronic_dynamics_gs) diffusion_walker() (in module lumeq.opt.monte_carlo)

dimension (Grassmann_Quotient property) (Riemannian property) (Stiefel property) dipole_dipole_interaction() (in module lumeq.dynamics.dimers_in_crystal) dist (Grassmann_Quotient property) (Riemannian property) (Stiefel property) dmrg_opt_gs() (in module lumeq.spins.matrix_product_state) dmrg_sweep() (in module lumeq.spins.matrix_product_state) draw_circuit (QAOA property) dse_fock_d1() (Gradients method) (Gradients2 method) dse_fock_d1_s() (in module lumeq.polariton.qed_ks_hess)

E

e_field (SCFInput attribute) eigenvalue (OrthogonalGroup property) ElectronicStep (class in lumeq.dynamics.electronic_dynamics_gs) emb_basis_dmet() (EmbeddingMeanField method) EmbeddingMeanField (class in lumeq.embedding.fragment_entangle) energy_density_core() (EnergyDensity method) energy_density_coulomb_exchange() (EnergyDensity method) energy_density_coulomb_only() (EnergyDensity method) energy_density_exchange_rsh() (EnergyDensity method) energy_density_functional() (EnergyDensity method) energy_density_j_only() (EnergyDensity method) energy_density_jk() (EnergyDensity method) energy_density_k_rsh() (EnergyDensity method) energy_density_xc() (EnergyDensity method) energy_elec() (polariton_cs method) (polariton_ns method) energy_evaluation() (QAOA method) energy_expectation() (QAOA method) (QAOA_Ising method)

energy_nuc() (polariton_ns method) EnergyDensity (class in lumeq.property.energy_density_plot) euler_step() (CurvyStep method) (harmonic_oscillator method) evaluate_energy_mps() (in module lumeq.spins.infinite_mps_block) evaluate_energy_rdm() (in module lumeq.spins.infinite_mps_block) Exciton (class in lumeq.dynamics.exciton_dynamics) exciton_couplings() (Exciton method) (ExcitonStep method) exciton_diagonal() (Exciton method) (ExcitonStep method) ExcitonDynamics (class in lumeq.dynamics.exciton_dynamics) ExcitonDynamicsMC (class in lumeq.dynamics.exciton_dynamics) ExcitonMC (class in lumeq.dynamics.exciton_dynamics) ExcitonStep (class in lumeq.dynamics.exciton_dynamics) exp() (Grassmann_Quotient method) (OrthogonalGroup method) (Riemannian method) (Stiefel method) ExtendedLagStep (class in lumeq.dynamics.electronic_dynamics_gs)

F

fd_gradient_evaluation() (QAOA method) fd_orbital_rotation_mo1() (in module lumeq.polariton.qed_ks_hess) fdiff (class in lumeq.utils.fdiff) fft_acf() (in module lumeq.plot.vibrational_spectra) final_print_energy() (in module lumeq.utils.pyscf_helper) find_delta_sign() (in module lumeq.utils.wick_contraction) find_oscillator_strength() (in module lumeq.utils.pyscf_helper) find_properties() (in module lumeq.utils.unit_conversion)

find_transition_dipole() (in module lumeq.utils.pyscf_helper) finite_difference() (in module lumeq.polariton.qed_ks_grad) fit_val() (in module lumeq.plot.utils) fragment_localization() (in module lumeq.embedding.fragment_entangle) freq_window (QEDInput attribute) func() (OrthogonalGroup method) func_grad() (OrthogonalGroup method) functional (SCFInput attribute)

G

gamma_layer() (in module lumeq.spins.circuit) gen_response() (GHF method) (polariton_cs method) gen_tda_hop() (in module lumeq.opt.mrsf_roks) (in module lumeq.opt.mrsf_uks) gen_tda_operation() (in module lumeq.opt.mrsf_roks) (in module lumeq.opt.mrsf_uks) gen_vind() (MRSF_TDA method), [1] geodesic() (Riemannian method) geodesic_exp() (in module lumeq.opt.grassmann) geodesic_svd() (in module lumeq.opt.grassmann) geodesic_svd_compact() (in module lumeq.opt.grassmann) get_1rdm() (in module lumeq.embedding.orbital_entropy) get_2rdm() (in module lumeq.embedding.orbital_entropy) get_ab() (in module lumeq.polariton.td_gks_soc) get_attach_dm() (in module lumeq.property.rdm_analysis) get_basis_info() (in module lumeq.utils.pyscf_helper) get_boltzmann_beta() (in module lumeq.dynamics.oscillator_dynamics) get_center_of_mass() (in module lumeq.dynamics.dimers_in_crystal) (in module lumeq.utils.pyscf_helper) get_center_property() (in module lumeq.utils.sec_mole) get_charge_or_mass() (in module lumeq.utils.sec_mole) get_coupling_energy() (polariton_cs method) (polariton_ns method) get_covariance() (Sampler method) get_d() (fdiff method) get_detach_dm() (in module lumeq.property.rdm_analysis) get_difference_dm() (in module lumeq.property.rdm_analysis) get_dipole_dev() (in module lumeq.plot.vibrational_spectra) get_dse_2e() (in module lumeq.polariton.qed_ks) (in module lumeq.polariton.qed_ks_grad) get_dse_2e_a() (in module lumeq.polariton.qed_ks_hess) get_dse_2e_xyz() (in module lumeq.polariton.qed_ks) get_dse_elec_nuc() (in module lumeq.polariton.qed_ks) get_dse_elec_nuc_d1() (in module lumeq.polariton.qed_ks_grad) get_dse_elec_nuc_grad() (in module lumeq.polariton.qed_ks_grad) get_electronic_kinetic_energy() (CurvyStep method) get_embedding_energy() (in module lumeq.embedding.fragment_entangle) get_embedding_orbital() (in module lumeq.embedding.fragment_entangle) get_embedding_system() (in module lumeq.embedding.fragment_entangle) get_energy() (harmonic_oscillator method) get_energy_nuc_dip() (in module lumeq.polariton.qed_ks) get_eomf() (EmbeddingMeanField method) get_frgm_idx() (in module lumeq.utils.pyscf_helper) get_g1_d1() (in module lumeq.polariton.qed_thermo) get_grad_nuc_dip() (in module lumeq.polariton.qed_ks_grad) get_hamil_from_mpo() (in module lumeq.spins.matrix_product_state) get_hamiltonian() (Exciton method) get_hcore() (polariton_cs method) (polariton_ns method) get_initial_coefficients() (Exciton method) get_initial_density() (PhotonStep method) get_jobtype() (in module lumeq.utils.pyscf_helper) get_kinetic_energy() (harmonic_oscillator method) get_kwargs() (in module lumeq.plot.utils) get_lambda2() (in module lumeq.polariton.qed_ks) get_list() (in module lumeq.utils.wick_contraction) get_localized_orbital() (in module lumeq.embedding.fragment_entangle) get_localized_orbital_rdm() (in module lumeq.embedding.fragment_entangle) get_minimim_displacement() (PhotonStep2 method) get_molecular_center() (in module lumeq.utils.sec_mole)

get_moment_of_inertia() (in module lumeq.utils.sec_mole) get_mps_2rdm() (in module lumeq.spins.infinite_mps_block) get_multipole_matrix() (in module lumeq.polariton.qed_ks) (polariton method) get_multipole_matrix_d1() (in module lumeq.polariton.qed_ks_grad) get_multipole_matrix_d2() (in module lumeq.polariton.qed_ks_hess) get_nuclear_dipoles() (in module lumeq.polariton.qed_ks) get_nuclear_dipoles_d1() (in module lumeq.polariton.qed_ks_grad) get_orbital_entropy_info() (in module lumeq.embedding.orbital_entropy) get_orbital_index() (in module lumeq.utils.wick_contraction) get_ortho_basis() (ElectronicStep method) (in module lumeq.utils.ortho_basis) get_ortho_basis_deriv() (in module lumeq.utils.ortho_basis) get_phonon_hamiltonian() (OscillatorStep method) get_photon_info() (in module lumeq.utils.pyscf_helper) get_plot_colors() (in module lumeq.plot) get_polarizability() (in module lumeq.polariton.qed_ks_response) get_potential_energy() (harmonic_oscillator method) (NuclearStep method) get_prod_spin_list() (in module lumeq.spins.spin_hamil) get_random_matrix() (in module lumeq.opt.riemannian) get_rdm_entropy() (in module lumeq.embedding.orbital_entropy) get_rotation_matrix() (in module lumeq.utils.sec_mole) get_sampler() (ExcitonMC method) get_scaled_lambda() (in module lumeq.polariton.qed_ks) get_spin() (in module lumeq.spins.spin_hamil) get_spin_label() (in module lumeq.utils.wick_contraction) get_spin_mat() (in module lumeq.spins.spin_hamil) get_spin_orbital_index() (in module lumeq.utils.wick_contraction) get_spins() (in module lumeq.spins.spin_hamil) get_symbols_coords() (in module lumeq.utils.sec_mole) get_tangent() (Grassmann_Quotient method) get_trans_amplitude() (in module lumeq.dynamics.photon_dynamics) get_transition_dm() (in module lumeq.property.rdm_analysis) get_veff() (Gradients method) (polariton_cs method) (polariton_ns method) get_x() (fdiff method) get_xys_in_ao() (in module lumeq.property.sapt_dispersion) GHF (class in lumeq.polariton.td_gks_soc) grab_es_density_on_grids() (EnergyDensity method) grab_gs_density_on_grids() (EnergyDensity method) grad_nuc() (Gradients2 method) gradient_color_line() (in module lumeq.plot.utils) gradient_descent() (in module lumeq.opt.optimization) (Riemannian method) Gradients (class in lumeq.polariton.qed_ks_grad) Gradients() (polariton_cs method) (polariton_ns method) Gradients2 (class in lumeq.polariton.qed_ks_grad) Grassmann (class in lumeq.opt.grassmann) Grassmann() (in module lumeq.opt.riemannian) Grassmann_Quotient (class in lumeq.opt.riemannian) GrassmannStep (class in lumeq.dynamics.electronic_dynamics_gs) greens_func_e() (in module lumeq.polariton.greens_func) greens_func_e0_gauss() (in module lumeq.polariton.greens_func) greens_func_e0_lorentz() (in module lumeq.polariton.greens_func) greens_func_p() (in module lumeq.polariton.greens_func) Grids (class in lumeq.property.grids) grids_prune (SCFInput attribute) group_hirshfeld_partition() (EnergyDensity method)

H

h (SCFInput attribute) hamil_heisenberg_1d() (in module lumeq.spins.spin_hamil) hamil_x_1d() (in module lumeq.spins.spin_hamil) hamil_xxz_1d() (in module lumeq.spins.spin_hamil) hamil_xyz_1d() (in module lumeq.spins.spin_hamil) hamil_zeeman_1d() (in module lumeq.spins.spin_hamil)

harmonic_analysis() (in module lumeq.polariton.qed_thermo) harmonic_oscillator (class in lumeq.dynamics.oscillator_dynamics) has_pattern() (in module lumeq.utils.wick_contraction) Hessian (class in lumeq.polariton.qed_ks_hess) Hessian() (polariton_cs method) horizontal_lift() (Grassmann_Quotient method)

I

importance_sampling() (in module lumeq.opt.monte_carlo) index_to_operators() (in module lumeq.utils.wick_contraction) infrared() (in module lumeq.plot.vibrational_spectra) init_coordinate_velocity() (harmonic_oscillator method) (NuclearStep method) init_electronic_density_static() (CurvyStep method) (ElectronicStep method) (ExtendedLagStep method) (GrassmannStep method) init_guess() (Grassmann method) (Involution_Grassmann method) (MRSF_TDA method), [1] (Projection_Grassmann method) (Quotient_Grassmann method)

init_velocity_random() (NuclearStep method) init_velocity_thermo() (NuclearStep method) init_xl_variables() (ExtendedLagStep method) interpolation() (GrassmannStep method) inverse_retraction() (Riemannian method) inverse_retraction_polar() (Grassmann_Quotient method) (Stiefel method) inverse_retraction_qr() (Stiefel method) Involution_Grassmann (class in lumeq.opt.grassmann) is_annihilator() (in module lumeq.utils.wick_contraction) is_creator() (in module lumeq.utils.wick_contraction) is_same_pattern() (in module lumeq.utils.wick_contraction) ishermitian() (in module lumeq.utils.utils) istype() (in module lumeq.utils.read_files)

J

jobtype (SCFInput attribute)

justify_photon_info() (in module lumeq.utils.pyscf_helper)

K

kernel() (ExcitonDynamics method) (ExcitonDynamicsMC method) (Grassmann method) (MolecularDynamics method) (MRSF_TDA method), [1]

kinetic_energy() (toy_qm method)

L

ladder_coeff() (in module lumeq.utils.cg_coeffs) leapfrog_step() (CurvyStep method) (harmonic_oscillator method) line_search() (in module lumeq.opt.optimization) lo_weight_on_ao() (in module lumeq.embedding.mol_lo_tools) lo_weight_on_atom() (in module lumeq.embedding.mol_lo_tools) lo_weight_on_frag() (in module lumeq.embedding.mol_lo_tools) load_json() (in module lumeq.utils.data_io) local_energy() (toy_qm method) log() (Grassmann_Quotient method) (OrthogonalGroup method) (Riemannian method) (Stiefel method) log_prob() (in module lumeq.opt.monte_carlo) (toy_qm method) log_psi() (toy_qm method) ls_armijo() (in module lumeq.opt.optimization) ls_backtracking() (in module lumeq.opt.optimization) ls_newton_raphson() (in module lumeq.opt.optimization) ls_steepest() (in module lumeq.opt.optimization) lumeq.dynamics module lumeq.dynamics.dimers_in_crystal module lumeq.dynamics.electronic_dynamics_gs module lumeq.dynamics.exciton_dynamics module lumeq.dynamics.molecular_dynamics module lumeq.dynamics.oscillator_dynamics module lumeq.dynamics.photon_dynamics module lumeq.dynamics.process_exciton_parameters module lumeq.embedding module lumeq.embedding.fragment_entangle module lumeq.embedding.mol_lo_tools module lumeq.embedding.orbital_entropy module lumeq.embedding.td_embeddinng module lumeq.opt module lumeq.opt.grassmann module lumeq.opt.monte_carlo module lumeq.opt.mrsf_roks module lumeq.opt.mrsf_uks module lumeq.opt.optimization module lumeq.opt.riemannian module lumeq.plot module lumeq.plot.plot_iteration module lumeq.plot.plot_orbital_property module lumeq.plot.plot_wave_energy_temperature module lumeq.plot.utils module lumeq.plot.vibrational_spectra module lumeq.polariton module lumeq.polariton.condensate module

lumeq.polariton.greens_func module lumeq.polariton.qed_ks module lumeq.polariton.qed_ks_grad module lumeq.polariton.qed_ks_hess module lumeq.polariton.qed_ks_response module lumeq.polariton.qed_thermo module lumeq.polariton.td_gks_soc module lumeq.property module lumeq.property.chaos_rmt module lumeq.property.energy_density_plot module lumeq.property.grids module lumeq.property.orbital_property module lumeq.property.rdm_analysis module lumeq.property.sapt_dispersion module lumeq.property.wf_overlap module lumeq.spins module lumeq.spins.circuit module lumeq.spins.infinite_mps_block module lumeq.spins.matrix_product_state module lumeq.spins.qaoa module lumeq.spins.spin_hamil module lumeq.utils module lumeq.utils.cg_coeffs module lumeq.utils.data_io module lumeq.utils.fdiff module lumeq.utils.get_cx module lumeq.utils.monitor_performance module lumeq.utils.ortho_basis module lumeq.utils.parser module lumeq.utils.print_matrix module lumeq.utils.pyscf_helper module lumeq.utils.read_files module lumeq.utils.sampling module lumeq.utils.sec_mole module lumeq.utils.unit_conversion module lumeq.utils.utils module lumeq.utils.wick_contraction module

M

make_h01_soc1e() (in module lumeq.polariton.td_gks_soc) make_h1() (Hessian method) (in module lumeq.polariton.qed_ks_hess) make_line_segments() (in module lumeq.plot.utils) max_cycle (SCFInput attribute) (TDInput attribute) max_memory (SCFInput attribute) max_space (TDInput attribute) mayer_bond_order() (EnergyDensity method) method (SCFInput attribute) (TDInput attribute) metropolis() (in module lumeq.opt.monte_carlo) metropolis_pi() (in module lumeq.opt.monte_carlo) MO_BASE (in module lumeq.opt.mrsf_roks) module lumeq.dynamics lumeq.dynamics.dimers_in_crystal lumeq.dynamics.electronic_dynamics_gs lumeq.dynamics.exciton_dynamics lumeq.dynamics.molecular_dynamics lumeq.dynamics.oscillator_dynamics lumeq.dynamics.photon_dynamics lumeq.dynamics.process_exciton_parameters lumeq.embedding lumeq.embedding.fragment_entangle lumeq.embedding.mol_lo_tools lumeq.embedding.orbital_entropy lumeq.embedding.td_embeddinng lumeq.opt lumeq.opt.grassmann lumeq.opt.monte_carlo lumeq.opt.mrsf_roks lumeq.opt.mrsf_uks lumeq.opt.optimization lumeq.opt.riemannian lumeq.plot lumeq.plot.plot_iteration lumeq.plot.plot_orbital_property lumeq.plot.plot_wave_energy_temperature lumeq.plot.utils lumeq.plot.vibrational_spectra lumeq.polariton lumeq.polariton.condensate lumeq.polariton.greens_func lumeq.polariton.qed_ks lumeq.polariton.qed_ks_grad lumeq.polariton.qed_ks_hess lumeq.polariton.qed_ks_response lumeq.polariton.qed_thermo lumeq.polariton.td_gks_soc lumeq.property lumeq.property.chaos_rmt lumeq.property.energy_density_plot lumeq.property.grids lumeq.property.orbital_property lumeq.property.rdm_analysis lumeq.property.sapt_dispersion lumeq.property.wf_overlap lumeq.spins lumeq.spins.circuit lumeq.spins.infinite_mps_block lumeq.spins.matrix_product_state lumeq.spins.qaoa lumeq.spins.spin_hamil lumeq.utils lumeq.utils.cg_coeffs lumeq.utils.data_io lumeq.utils.fdiff lumeq.utils.get_cx lumeq.utils.monitor_performance lumeq.utils.ortho_basis lumeq.utils.parser lumeq.utils.print_matrix lumeq.utils.pyscf_helper lumeq.utils.read_files lumeq.utils.sampling lumeq.utils.sec_mole lumeq.utils.unit_conversion lumeq.utils.utils lumeq.utils.wick_contraction

MolecularDynamics (class in lumeq.dynamics.molecular_dynamics) MoleculeInput (class in lumeq.utils.pyscf_helper) molecules (SystemInput attribute) monitor_performance() (in module lumeq.utils.monitor_performance) mpo_hamil_disordered() (in module lumeq.spins.matrix_product_state) mpo_hamil_uniform() (in module lumeq.spins.matrix_product_state) mpo_spin_correlation() (in module lumeq.spins.matrix_product_state) mps_canonical() (in module lumeq.spins.matrix_product_state) mps_canonical_left() (in module lumeq.spins.matrix_product_state) mps_canonical_right() (in module lumeq.spins.matrix_product_state) MRSF_CIS (in module lumeq.opt.mrsf_roks) (in module lumeq.opt.mrsf_uks) mrsf_dimension_transform() (in module lumeq.opt.mrsf_roks) MRSF_TDA (class in lumeq.opt.mrsf_roks) (class in lumeq.opt.mrsf_uks)

N

newton_2nd() (Grassmann_Quotient method) (in module lumeq.opt.optimization) nfrag (SystemInput property) norm (Riemannian property) normalize_mps() (in module lumeq.spins.infinite_mps_block)

normalize_mps_2() (in module lumeq.spins.infinite_mps_block) normalize_wf() (in module lumeq.embedding.orbital_entropy) nstates (QEDInput attribute) nuc_grad_method() (polariton method) NuclearStep (class in lumeq.dynamics.oscillator_dynamics)

O

optimizer() (QAOA method) orbital_on_grids() (Grids method)

OrthogonalGroup (class in lumeq.opt.riemannian) OscillatorStep (class in lumeq.dynamics.oscillator_dynamics)

P

parser() (in module lumeq.utils.parser) partial_hess_elec() (Hessian method) (in module lumeq.polariton.qed_ks_hess) partition_energy_or_charge() (EnergyDensity method) partition_lo_to_atms() (in module lumeq.embedding.mol_lo_tools) partition_lo_to_frags() (in module lumeq.embedding.mol_lo_tools) partition_lo_to_imps() (in module lumeq.embedding.mol_lo_tools) PhotonStep (class in lumeq.dynamics.photon_dynamics) PhotonStep2 (class in lumeq.dynamics.photon_dynamics) plot_es_energy_density() (EnergyDensity method) plot_grid_values() (Grids method) plot_gs_energy_density() (EnergyDensity method) plot_orbital_property() (in module lumeq.plot.plot_orbital_property) plot_sigma() (in module lumeq.polariton.greens_func) plot_spectra() (in module lumeq.plot.vibrational_spectra) plot_time_variables() (in module lumeq.dynamics.molecular_dynamics) (MolecularDynamics method) plot_wave_energy_frequency() (in module lumeq.plot.plot_wave_energy_temperature) plot_wick_diagram() (in module lumeq.utils.wick_contraction) polak_ribiere_step() (Grassmann method) polariton (class in lumeq.polariton.qed_ks) polariton_cs (class in lumeq.polariton.qed_ks) polariton_ns (class in lumeq.polariton.qed_ks) positive_eig_threshold (MRSF_TDA attribute) potential_energy() (toy_qm method)

print_cg_coeff() (in module lumeq.utils.cg_coeffs) print_math() (in module lumeq.utils.wick_contraction) print_matrix() (in module lumeq.utils.print_matrix) print_qed_dse_energy() (in module lumeq.polariton.qed_ks) print_site_coords() (Exciton method) print_statistics() (in module lumeq.utils.print_matrix) process_parameters() (Exciton method) (in module lumeq.dynamics.process_exciton_parameters) project_force() (NuclearStep method) project_tangent_space() (Involution_Grassmann method) (Projection_Grassmann method) (Quotient_Grassmann method) project_trans_rotation() (in module lumeq.polariton.qed_thermo) project_velocity() (NuclearStep method) projection() (Grassmann_Quotient method) (OrthogonalGroup method) (Riemannian method) (Stiefel method) Projection_Grassmann (class in lumeq.opt.grassmann) psi() (toy_qm method) put_keys_kwargs_to_object() (in module lumeq.utils.parser) put_keys_to_kwargs() (in module lumeq.utils.parser) put_keys_to_object() (in module lumeq.utils.parser) put_kwargs_to_keys() (in module lumeq.utils.parser) put_kwargs_to_object() (in module lumeq.utils.parser)

Q

QAOA (class in lumeq.spins.qaoa) QAOA_Ising (class in lumeq.spins.qaoa)

QEDInput (class in lumeq.utils.pyscf_helper) Quotient_Grassmann (class in lumeq.opt.grassmann)

R

random_matrix() (in module lumeq.utils.utils) read_array() (in module lumeq.utils.read_files) read_energy_coupling() (in module lumeq.dynamics.process_exciton_parameters) read_geometries_standard() (in module lumeq.utils.sec_mole) read_geometry() (in module lumeq.utils.sec_mole) read_keyword_block() (in module lumeq.utils.parser) read_matrix() (in module lumeq.utils.read_files) read_molecule() (in module lumeq.utils.sec_mole) read_number() (in module lumeq.utils.read_files) read_symbols_coords() (in module lumeq.utils.sec_mole) read_time() (in module lumeq.utils.read_files) read_unit_cell_info() (in module lumeq.dynamics.dimers_in_crystal) recursive_exploration_step() (harmonic_oscillator method) relaxed_z_kernel() (EnergyDensity method) remove_dagger() (in module lumeq.utils.wick_contraction) remove_trans_rotat_force() (in module lumeq.dynamics.oscillator_dynamics) remove_trans_rotat_velocity() (in module lumeq.dynamics.oscillator_dynamics) resemble_deriv_on_atoms() (in module lumeq.polariton.qed_ks_hess) resolve_circuit_params() (QAOA method) (QAOA_Ising method) resonance_state (QEDInput attribute) retraction() (Riemannian method) retraction_cayley() (OrthogonalGroup method)

retraction_norm() (OrthogonalGroup method) retraction_polar() (Grassmann_Quotient method) (OrthogonalGroup method) (Stiefel method) retraction_qr() (Grassmann_Quotient method) (OrthogonalGroup method) (Stiefel method) Riemannian (class in lumeq.opt.riemannian) riemannian_gradient() (Riemannian method) riemannian_hessian() (Riemannian method) rotate_molecule() (in module lumeq.utils.sec_mole) rpa (TDInput attribute) run_dmc() (in module lumeq.opt.monte_carlo) run_dynamics() (MolecularDynamics method) run_pimc() (in module lumeq.opt.monte_carlo) run_pyscf_dft() (in module lumeq.utils.pyscf_helper) run_pyscf_dft_tddft() (in module lumeq.utils.pyscf_helper) run_pyscf_final() (in module lumeq.utils.pyscf_helper) run_pyscf_gs() (in module lumeq.dynamics.electronic_dynamics_gs) run_pyscf_tddft() (in module lumeq.utils.pyscf_helper) run_pyscf_tdqed() (in module lumeq.utils.pyscf_helper) run_tddft() (in module lumeq.property.sapt_dispersion) run_tebd() (in module lumeq.spins.infinite_mps_block) run_vmc() (in module lumeq.opt.monte_carlo)

S

sample() (Sampler method) Sampler (class in lumeq.utils.sampling) save_json() (in module lumeq.utils.data_io) SCFInput (class in lumeq.utils.pyscf_helper) self_energy_same_coupling() (in module lumeq.polariton.greens_func) set_dynamics_class() (ExcitonDynamics method) (ExcitonDynamicsMC method) set_electronic_step() (MolecularDynamics method) set_model() (in module lumeq.dynamics.process_exciton_parameters) set_nuclear_step() (MolecularDynamics method) set_performance_log() (in module lumeq.utils.monitor_performance) set_photon_step() (MolecularDynamics method) setup_electronic_basis() (ElectronicStep method) setup_exciton_dynamics() (in module lumeq.dynamics.exciton_dynamics) setup_molecules() (in module lumeq.utils.pyscf_helper) setup_scf_input() (in module lumeq.utils.pyscf_helper) setup_td_input() (in module lumeq.utils.pyscf_helper) sign_fixing() (in module lumeq.property.wf_overlap) singlet (MRSF_TDA attribute), [1] smooth() (in module lumeq.plot.vibrational_spectra)

solve_sylvester() (in module lumeq.opt.riemannian) solver_algorithm (QEDInput attribute) solver_conv_prop (QEDInput attribute) solver_conv_thresh (QEDInput attribute) sort_index() (in module lumeq.dynamics.process_exciton_parameters) spectral_form_factor() (in module lumeq.property.chaos_rmt) spin (MoleculeInput attribute) spin_square() (in module lumeq.opt.mrsf_roks) split_operator() (ExcitonMC method) sqo_evaluation() (in module lumeq.utils.wick_contraction) standard_orientation() (in module lumeq.utils.sec_mole) standard_orientation2() (in module lumeq.utils.sec_mole) stat_poisson() (in module lumeq.property.chaos_rmt) stat_wigner() (in module lumeq.property.chaos_rmt) static_extended_lagrange() (ExtendedLagStep method) Stiefel (class in lumeq.opt.riemannian) sum_energy_density_component() (EnergyDensity method) swap_largest_to_diagonal() (in module lumeq.utils.utils) switch_atoms() (in module lumeq.utils.sec_mole) symbols (MoleculeInput attribute) SystemInput (class in lumeq.utils.pyscf_helper)

T

tangent_parallel_transport() (Quotient_Grassmann method) tangent_solver() (Grassmann_Quotient method) target_states (QEDInput attribute) TDInput (class in lumeq.utils.pyscf_helper) to_gpu() (MRSF_TDA method), [1] to_tangent_space() (Riemannian method)

toy_qm (class in lumeq.opt.monte_carlo) translate_molecule() (in module lumeq.dynamics.dimers_in_crystal) (in module lumeq.utils.sec_mole) transport() (Grassmann_Quotient method) (Riemannian method) trust_region() (in module lumeq.opt.optimization)

U

unfold_level_spacing() (in module lumeq.property.chaos_rmt) unfold_parameter() (in module lumeq.property.chaos_rmt) uniform_field (QEDInput attribute) unit (MoleculeInput attribute) unrestricted (SCFInput attribute) update() (Involution_Grassmann method) (Quotient_Grassmann method) update_coefficients() (Exciton method) update_coordinate_velocity() (harmonic_oscillator method) (NuclearStep method) update_density() (PhotonStep method) (PhotonStep2 method)

update_electronic_density_dynamics() (ElectronicStep method) update_electronic_density_static() (CurvyStep method) (ElectronicStep method) (ExtendedLagStep method) (GrassmannStep method) update_electronic_density_static2() (CurvyStep method) update_gamma_lagrange() (GrassmannStep method) update_ortho_mps() (in module lumeq.spins.infinite_mps_block) update_parameters() (ExcitonMC method) use_auxilary_basis() (EnergyDensity method)

V

velocity_verlet_step() (CurvyStep method) (harmonic_oscillator method)

verbose (QEDInput attribute) (SCFInput attribute) (TDInput attribute)

W

weingarten() (Grassmann_Quotient method) (Riemannian method) (Stiefel method) wick_contraction() (in module lumeq.utils.wick_contraction) wick_delta() (in module lumeq.utils.wick_contraction) wick_pairs() (in module lumeq.utils.wick_contraction)

write_eda_files() (in module lumeq.dynamics.dimers_in_crystal) write_geometry() (in module lumeq.utils.sec_mole) write_mol_info() (in module lumeq.utils.sec_mole) write_mol_info_geometry() (in module lumeq.utils.sec_mole) write_rem_info() (in module lumeq.utils.sec_mole) write_symbols_coords() (in module lumeq.utils.sec_mole) write_xyz_files() (in module lumeq.dynamics.dimers_in_crystal)

X

xl_auxiliary_density_dotdot() (ExtendedLagStep method)

xl_build_fock() (ExtendedLagStep method) xl_build_fock_init() (ExtendedLagStep method)

Z

zipper_from_left() (in module lumeq.spins.matrix_product_state)

zipper_from_right() (in module lumeq.spins.matrix_product_state)