Index

A

absorption_spectra() (in module wavefunction_analysis.polariton.greens_func) add_colorbar_map() (in module wavefunction_analysis.plot.utils) add_molecule() (in module wavefunction_analysis.dynamics.dimers_in_crystal) add_molecules_cell() (in module wavefunction_analysis.dynamics.dimers_in_crystal) align_principal_axes() (in module wavefunction_analysis.utils.sec_mole)

analyze_wf_property() (ExcitonDynamicsStep method) angular_property() (in module wavefunction_analysis.dynamics.oscillator_dynamics) apply_gate_on_mps() (in module wavefunction_analysis.spins.infinite_mps_block) assemble_amplitudes() (in module wavefunction_analysis.utils.wf_overlap) autocorrelation() (in module wavefunction_analysis.plot.vibrational_spectra)

B

barzilai_borwein_step() (Grassmann method) becke_partition() (EnergyDensity method) beta_layer() (in module wavefunction_analysis.spins.circuit) bose_einstein_distribution() (in module wavefunction_analysis.polariton.condensate) broadening() (in module wavefunction_analysis.plot.utils)

brokenaxes() (in module wavefunction_analysis.plot.utils) build_atom() (in module wavefunction_analysis.utils.pyscf_parser) build_evolution_gate() (in module wavefunction_analysis.spins.infinite_mps_block) build_molecule() (in module wavefunction_analysis.utils.pyscf_parser) build_trans_density() (in module wavefunction_analysis.property.sapt_dispersion)

C

cal_density_matrices() (EnergyDensity method) cal_dihedral_angle() (in module wavefunction_analysis.utils.sec_mole) cal_dipole_interactions() (in module wavefunction_analysis.dynamics.dimers_in_crystal) cal_dipoles() (in module wavefunction_analysis.property.rdm_analysis) cal_electronic_energy1() (in module wavefunction_analysis.dynamics.electronic_dynamics_gs) cal_electronic_energy2() (in module wavefunction_analysis.dynamics.electronic_dynamics_gs) cal_electronic_energy_force() (CurvyElectronicDynamicsStep method) cal_electronic_force() (ElectronicDynamicsStep method) (in module wavefunction_analysis.dynamics.electronic_dynamics_gs) cal_energy() (ExcitonDynamicsStep method) cal_epr() (in module wavefunction_analysis.property.epr) cal_excitation_lambda_factor() (EnergyDensity method) cal_excited_state() (EnergyDensity method) cal_force() (ExcitonDynamicsStep method) (ExcitonDynamicsStep3D method) cal_idempotency() (in module wavefunction_analysis.dynamics.electronic_dynamics_gs) cal_ipr_value() (ExcitonDynamicsStep method) cal_multipole_matrix_d1() (in module wavefunction_analysis.polariton.qed_ks_grad) cal_multipole_matrix_fd() (in module wavefunction_analysis.polariton.qed_ks_grad) cal_orbital_property() (in module wavefunction_analysis.property.orbital_property) cal_overlap_detach_attach_density() (EnergyDensity method) cal_property_from_scratch() (in module wavefunction_analysis.property.orbital_property) cal_pulay_force() (in module wavefunction_analysis.dynamics.electronic_dynamics_gs) cal_r_correlation() (ExcitonDynamicsStep method) cal_rdm1() (in module wavefunction_analysis.property.rdm_analysis) cal_sapt() (in module wavefunction_analysis.property.sapt_dispersion) cal_sapt_r() (in module wavefunction_analysis.property.sapt_dispersion) cal_sapt_u() (in module wavefunction_analysis.property.sapt_dispersion) cal_spectra() (in module wavefunction_analysis.plot.vibrational_spectra) cal_wf_overlap() (in module wavefunction_analysis.utils.wf_overlap) cal_wf_overlap_r() (in module wavefunction_analysis.utils.wf_overlap) cal_wf_overlap_r0() (in module wavefunction_analysis.utils.wf_overlap) cal_wf_overlap_sf() (in module wavefunction_analysis.utils.wf_overlap) cal_wf_overlap_u() (in module wavefunction_analysis.utils.wf_overlap) cg_fletcher_reeves() (in module wavefunction_analysis.opt.optimization) cg_polak_ribiere() (in module wavefunction_analysis.opt.optimization) change_matrix_phase_c() (in module wavefunction_analysis.utils.fdiff) change_matrix_phase_rc() (in module wavefunction_analysis.utils.fdiff) change_number_phase() (in module wavefunction_analysis.utils.fdiff) change_phase() (in module wavefunction_analysis.utils.wf_overlap) change_wf_phase() (in module wavefunction_analysis.utils.fdiff) 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() (ExcitonDynamicsStep 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 wavefunction_analysis.opt.optimization) clebsch_gordan_coeff_direct() (in module wavefunction_analysis.utils.cg_coeffs) clebsch_gordan_coeff_recur() (in module wavefunction_analysis.utils.cg_coeffs) coeff (fdiff property) compute() (fdiff method) conjugate_gradient() (in module wavefunction_analysis.opt.optimization) (Riemannian method) conjugate_gradient_step() (Quotient_Grassmann method) contract_from_left() (in module wavefunction_analysis.spins.infinite_mps_block) contract_from_right() (in module wavefunction_analysis.spins.infinite_mps_block) convert_different_units() (in module wavefunction_analysis.utils.unit_conversion) convert_other_property() (in module wavefunction_analysis.utils.unit_conversion) convert_parameter_units() (ExcitonDynamicsStep method) (NuclearDynamicsStep method) (OscillatorDynamicsStep method) (PhotonDynamicsStep2 method) convert_property_to_energy() (in module wavefunction_analysis.utils.unit_conversion) convert_same_units() (in module wavefunction_analysis.utils.unit_conversion) convert_string() (in module wavefunction_analysis.utils.pyscf_parser) convert_units() (in module wavefunction_analysis.utils.unit_conversion) cphf_with_freq() (in module wavefunction_analysis.polariton.qed_ks_response) creat_mesh_grids() (EnergyDensity method) create_circuit() (in module wavefunction_analysis.spins.circuit) create_qubits_2d() (in module wavefunction_analysis.spins.circuit) cs_decompose() (in module wavefunction_analysis.opt.grassmann) CurvyElectronicDynamicsStep (class in wavefunction_analysis.dynamics.electronic_dynamics_gs) cy_get_mass_on_basis() (CurvyElectronicDynamicsStep method) cy_orbital_response() (CurvyElectronicDynamicsStep method) cy_update_delta() (CurvyElectronicDynamicsStep method) cy_update_density() (CurvyElectronicDynamicsStep method)

D

decompose_energy_density() (EnergyDensity method) decompose_energy_density_es() (EnergyDensity method) decompose_energy_density_gs() (EnergyDensity method) default_unit_index() (in module wavefunction_analysis.utils.unit_conversion) Delta_UKS (class in wavefunction_analysis.property.delta_scf) density_of_states_e() (in module wavefunction_analysis.polariton.greens_func) density_of_states_p() (in module wavefunction_analysis.polariton.greens_func) density_on_grids() (EnergyDensity method) density_purification() (in module wavefunction_analysis.dynamics.electronic_dynamics_gs) dimension (Grassmann_Quotient property) (Riemannian property) (Stiefel property)

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

E

eigenvalue (OrthogonalGroup property) ElectronicDynamicsStep (class in wavefunction_analysis.dynamics.electronic_dynamics_gs) emb_basis_dmet() (EmbeddingMeanField method) EmbeddingMeanField (class in wavefunction_analysis.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 wavefunction_analysis.property.energy_density_plot) euler_step() (CurvyElectronicDynamicsStep method) (harmonic_oscillator method) evaluate_energy_mps() (in module wavefunction_analysis.spins.infinite_mps_block) evaluate_energy_rdm() (in module wavefunction_analysis.spins.infinite_mps_block) ExcitonDynamicsStep (class in wavefunction_analysis.dynamics.exciton_dynamics) ExcitonDynamicsStep3D (class in wavefunction_analysis.dynamics.exciton_dynamics) exp() (Grassmann_Quotient method) (OrthogonalGroup method) (Riemannian method) (Stiefel method) ExtendedLagElectronicDynamicsStep (class in wavefunction_analysis.dynamics.electronic_dynamics_gs)

F

fd_gradient_evaluation() (QAOA method) fd_orbital_rotation_mo1() (in module wavefunction_analysis.polariton.qed_ks_hess) fdiff (class in wavefunction_analysis.utils.fdiff) fft_acf() (in module wavefunction_analysis.plot.vibrational_spectra) final_print_energy() (in module wavefunction_analysis.utils.pyscf_parser) find_oscillator_strength() (in module wavefunction_analysis.utils.pyscf_parser)

find_properties() (in module wavefunction_analysis.utils.unit_conversion) find_transition_dipole() (in module wavefunction_analysis.utils.pyscf_parser) finite_difference() (in module wavefunction_analysis.polariton.qed_ks_grad) fit_val() (in module wavefunction_analysis.plot.utils) fragment_localization() (in module wavefunction_analysis.embedding.fragment_entangle) func() (OrthogonalGroup method) func_grad() (OrthogonalGroup method)

G

gamma_layer() (in module wavefunction_analysis.spins.circuit) gen_response() (GHF method) (polariton_cs method) geodesic() (Riemannian method) geodesic_exp() (in module wavefunction_analysis.opt.grassmann) geodesic_svd() (in module wavefunction_analysis.opt.grassmann) geodesic_svd_compact() (in module wavefunction_analysis.opt.grassmann) get_1rdm() (in module wavefunction_analysis.embedding.orbital_entropy) get_2rdm() (in module wavefunction_analysis.embedding.orbital_entropy) get_ab() (in module wavefunction_analysis.polariton.td_gks_soc) get_attach_dm() (in module wavefunction_analysis.property.rdm_analysis) get_basis_info() (in module wavefunction_analysis.utils.pyscf_parser) get_boltzmann_beta() (in module wavefunction_analysis.dynamics.exciton_dynamics) (in module wavefunction_analysis.dynamics.oscillator_dynamics) get_center_of_mass() (in module wavefunction_analysis.dynamics.dimers_in_crystal) (in module wavefunction_analysis.utils.pyscf_parser) get_center_property() (in module wavefunction_analysis.utils.sec_mole) get_charge_or_mass() (in module wavefunction_analysis.utils.sec_mole) get_coupling_energy() (polariton_cs method) (polariton_ns method) get_d() (fdiff method) get_detach_dm() (in module wavefunction_analysis.property.rdm_analysis) get_difference_dm() (in module wavefunction_analysis.property.rdm_analysis) get_dipole_dev() (in module wavefunction_analysis.plot.vibrational_spectra) get_dipoles() (in module wavefunction_analysis.property.rdm_analysis) get_dse_2e() (in module wavefunction_analysis.polariton.qed_ks) (in module wavefunction_analysis.polariton.qed_ks_grad) get_dse_2e_a() (in module wavefunction_analysis.polariton.qed_ks_hess) get_dse_2e_xyz() (in module wavefunction_analysis.polariton.qed_ks) get_dse_elec_nuc() (in module wavefunction_analysis.polariton.qed_ks) get_dse_elec_nuc_d1() (in module wavefunction_analysis.polariton.qed_ks_grad) get_dse_elec_nuc_grad() (in module wavefunction_analysis.polariton.qed_ks_grad) get_electronic_kinetic_energy() (CurvyElectronicDynamicsStep method) get_embedding_energy() (in module wavefunction_analysis.embedding.fragment_entangle) get_embedding_orbital() (in module wavefunction_analysis.embedding.fragment_entangle) get_embedding_system() (in module wavefunction_analysis.embedding.fragment_entangle) get_energy() (harmonic_oscillator method) get_energy_nuc_dip() (in module wavefunction_analysis.polariton.qed_ks) get_eomf() (EmbeddingMeanField method) get_exciton_couplings() (ExcitonDynamicsStep method) (ExcitonDynamicsStep3D method) get_exciton_diagonal() (ExcitonDynamicsStep method) get_exciton_hamiltonian() (ExcitonDynamicsStep method) get_exciton_hamiltonian0() (ExcitonDynamicsStep method) get_exciton_hamiltonian1() (ExcitonDynamicsStep method) get_exciton_hamiltonian2() (ExcitonDynamicsStep method) get_frgm_idx() (in module wavefunction_analysis.utils.pyscf_parser) get_g1_d1() (in module wavefunction_analysis.polariton.qed_thermo) get_grad_nuc_dip() (in module wavefunction_analysis.polariton.qed_ks_grad) get_hamil_from_mpo() (in module wavefunction_analysis.spins.matrix_product_state) get_hcore() (polariton_cs method) (polariton_ns method) get_init_guess() (Delta_UKS method) get_initial_coefficients() (ExcitonDynamicsStep method) get_initial_density() (PhotonDynamicsStep method) get_jobtype() (in module wavefunction_analysis.utils.pyscf_parser) get_kinetic_energy() (harmonic_oscillator method) get_kwargs() (in module wavefunction_analysis.plot.utils) get_lambda2() (in module wavefunction_analysis.polariton.qed_ks) get_localized_orbital() (in module wavefunction_analysis.embedding.fragment_entangle) get_localized_orbital_rdm() (in module wavefunction_analysis.embedding.fragment_entangle)

get_minimim_displacement() (PhotonDynamicsStep2 method) get_molecular_center() (in module wavefunction_analysis.utils.sec_mole) get_moment_of_inertia() (in module wavefunction_analysis.utils.sec_mole) get_mps_2rdm() (in module wavefunction_analysis.spins.infinite_mps_block) get_multipole_matrix() (in module wavefunction_analysis.polariton.qed_ks) (polariton method) get_multipole_matrix_d1() (in module wavefunction_analysis.polariton.qed_ks_grad) get_multipole_matrix_d2() (in module wavefunction_analysis.polariton.qed_ks_hess) get_nuclear_dipoles() (in module wavefunction_analysis.polariton.qed_ks) get_nuclear_dipoles_d1() (in module wavefunction_analysis.polariton.qed_ks_grad) get_occ() (Delta_UKS method) (in module wavefunction_analysis.property.delta_scf) get_orbital_entropy_info() (in module wavefunction_analysis.embedding.orbital_entropy) get_ortho_basis() (ElectronicDynamicsStep method) (in module wavefunction_analysis.utils.ortho_basis) get_ortho_basis_deriv() (in module wavefunction_analysis.utils.ortho_basis) get_phonon_hamiltonian() (OscillatorDynamicsStep method) get_photon_info() (in module wavefunction_analysis.utils.pyscf_parser) get_polarizability() (in module wavefunction_analysis.polariton.qed_ks_response) get_potential_energy() (harmonic_oscillator method) (NuclearDynamicsStep method) get_prod_spin_list() (in module wavefunction_analysis.spins.spin_hamil) get_random_matrix() (in module wavefunction_analysis.opt.riemannian) get_rdm_entropy() (in module wavefunction_analysis.embedding.orbital_entropy) get_rem_info() (in module wavefunction_analysis.utils.pyscf_parser) get_rotation_matrix() (in module wavefunction_analysis.utils.sec_mole) get_scaled_lambda() (in module wavefunction_analysis.polariton.qed_ks) get_spin() (in module wavefunction_analysis.spins.spin_hamil) get_spin_mat() (in module wavefunction_analysis.spins.spin_hamil) get_spins() (in module wavefunction_analysis.spins.spin_hamil) get_symbols_coords() (in module wavefunction_analysis.utils.sec_mole) get_tangent() (Grassmann_Quotient method) get_trans_amplitude() (in module wavefunction_analysis.dynamics.photon_dynamics) get_transition_dm() (in module wavefunction_analysis.property.rdm_analysis) get_unit_cell_info() (ExcitonDynamicsStep method) get_veff() (Delta_UKS method) (Gradients method) (polariton_cs method) (polariton_ns method) get_x() (fdiff method) get_xys_in_ao() (in module wavefunction_analysis.property.sapt_dispersion) GHF (class in wavefunction_analysis.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 wavefunction_analysis.plot.utils) gradient_descent() (in module wavefunction_analysis.opt.optimization) (Riemannian method) Gradients (class in wavefunction_analysis.polariton.qed_ks_grad) Gradients() (polariton_cs method) (polariton_ns method) Gradients2 (class in wavefunction_analysis.polariton.qed_ks_grad) Grassmann (class in wavefunction_analysis.opt.grassmann) Grassmann() (in module wavefunction_analysis.opt.riemannian) Grassmann_Quotient (class in wavefunction_analysis.opt.riemannian) GrassmannElectronicDynamicsStep (class in wavefunction_analysis.dynamics.electronic_dynamics_gs) greens_func_e() (in module wavefunction_analysis.polariton.greens_func) greens_func_e0_gauss() (in module wavefunction_analysis.polariton.greens_func) greens_func_e0_lorentz() (in module wavefunction_analysis.polariton.greens_func) greens_func_p() (in module wavefunction_analysis.polariton.greens_func) group_hirshfeld_partition() (EnergyDensity method)

H

hamil_heisenberg_1d() (in module wavefunction_analysis.spins.spin_hamil) hamil_hyperfine_coupling() (in module wavefunction_analysis.property.epr) hamil_nuclear_gyromagnetic() (in module wavefunction_analysis.property.epr) hamil_spin() (in module wavefunction_analysis.property.epr) hamil_spin_spin_coupling() (in module wavefunction_analysis.property.epr) hamil_x_1d() (in module wavefunction_analysis.spins.spin_hamil) hamil_xxz_1d() (in module wavefunction_analysis.spins.spin_hamil)

hamil_xyz_1d() (in module wavefunction_analysis.spins.spin_hamil) hamil_zeeman() (in module wavefunction_analysis.property.epr) hamil_zeeman_1d() (in module wavefunction_analysis.spins.spin_hamil) harmonic_analysis() (in module wavefunction_analysis.polariton.qed_thermo) harmonic_oscillator (class in wavefunction_analysis.dynamics.oscillator_dynamics) Hessian (class in wavefunction_analysis.polariton.qed_ks_hess) Hessian() (polariton_cs method) horizontal_lift() (Grassmann_Quotient method)

I

infrared() (in module wavefunction_analysis.plot.vibrational_spectra) init_coordinate_velocity() (harmonic_oscillator method) (NuclearDynamicsStep method) init_electronic_density_static() (CurvyElectronicDynamicsStep method) (ElectronicDynamicsStep method) (ExtendedLagElectronicDynamicsStep method) (GrassmannElectronicDynamicsStep method) init_guess() (Grassmann method) (Involution_Grassmann method) (Projection_Grassmann method) (Quotient_Grassmann method)

init_guess_by_aufbau() (Delta_UKS method) init_velocity_random() (NuclearDynamicsStep method) init_velocity_thermo() (NuclearDynamicsStep method) init_xl_variables() (ExtendedLagElectronicDynamicsStep method) interpolation() (GrassmannElectronicDynamicsStep method) inverse_retraction() (Riemannian method) inverse_retraction_polar() (Grassmann_Quotient method) (Stiefel method) inverse_retraction_qr() (Stiefel method) Involution_Grassmann (class in wavefunction_analysis.opt.grassmann) ishermitian() (in module wavefunction_analysis.utils.utils) istype() (in module wavefunction_analysis.utils.read_files)

J

justify_photon_info() (in module wavefunction_analysis.utils.pyscf_parser)

K

kernel() (Dynamics method) (Grassmann method)

L

ladder_coeff() (in module wavefunction_analysis.utils.cg_coeffs) leapfrog_step() (CurvyElectronicDynamicsStep method) (harmonic_oscillator method) line_search() (in module wavefunction_analysis.opt.optimization) lo_weight_on_ao() (in module wavefunction_analysis.embedding.mol_lo_tools) lo_weight_on_atom() (in module wavefunction_analysis.embedding.mol_lo_tools) lo_weight_on_frag() (in module wavefunction_analysis.embedding.mol_lo_tools)

log() (Grassmann_Quotient method) (OrthogonalGroup method) (Riemannian method) (Stiefel method) ls_armijo() (in module wavefunction_analysis.opt.optimization) ls_backtracking() (in module wavefunction_analysis.opt.optimization) ls_newton_raphson() (in module wavefunction_analysis.opt.optimization) ls_steepest() (in module wavefunction_analysis.opt.optimization)

M

make_h01_soc1e() (in module wavefunction_analysis.polariton.td_gks_soc) make_h1() (Hessian method) (in module wavefunction_analysis.polariton.qed_ks_hess) make_line_segments() (in module wavefunction_analysis.plot.utils) mayer_bond_order() (EnergyDensity method) module wavefunction_analysis.dynamics wavefunction_analysis.dynamics.dimers_in_crystal wavefunction_analysis.dynamics.electronic_dynamics_gs wavefunction_analysis.dynamics.exciton_dynamics wavefunction_analysis.dynamics.molecular_dynamics wavefunction_analysis.dynamics.oscillator_dynamics wavefunction_analysis.dynamics.photon_dynamics wavefunction_analysis.embedding wavefunction_analysis.embedding.fci_thermal wavefunction_analysis.embedding.fragment_entangle wavefunction_analysis.embedding.mol_lo_tools wavefunction_analysis.embedding.orbital_entropy wavefunction_analysis.embedding.td_embeddinng wavefunction_analysis.opt wavefunction_analysis.opt.grassmann wavefunction_analysis.opt.optimization wavefunction_analysis.opt.riemannian wavefunction_analysis.plot wavefunction_analysis.plot.plot_iteration wavefunction_analysis.plot.plot_orbital_property wavefunction_analysis.plot.plot_wave_energy_temperature wavefunction_analysis.plot.utils wavefunction_analysis.plot.vibrational_spectra wavefunction_analysis.polariton wavefunction_analysis.polariton.condensate wavefunction_analysis.polariton.greens_func wavefunction_analysis.polariton.qed_ks wavefunction_analysis.polariton.qed_ks_grad wavefunction_analysis.polariton.qed_ks_hess wavefunction_analysis.polariton.qed_ks_response wavefunction_analysis.polariton.qed_thermo wavefunction_analysis.polariton.td_gks_soc wavefunction_analysis.property wavefunction_analysis.property.delta_scf wavefunction_analysis.property.energy_density_plot wavefunction_analysis.property.epr wavefunction_analysis.property.gtensor wavefunction_analysis.property.orbital_property wavefunction_analysis.property.rdm_analysis wavefunction_analysis.property.sapt_dispersion wavefunction_analysis.spins wavefunction_analysis.spins.circuit wavefunction_analysis.spins.infinite_mps_block wavefunction_analysis.spins.matrix_product_state wavefunction_analysis.spins.qaoa wavefunction_analysis.spins.spin_hamil wavefunction_analysis.utils wavefunction_analysis.utils.cg_coeffs wavefunction_analysis.utils.chiral_geom wavefunction_analysis.utils.fdiff wavefunction_analysis.utils.get_cx wavefunction_analysis.utils.monitor_performance wavefunction_analysis.utils.ortho_basis wavefunction_analysis.utils.print_matrix wavefunction_analysis.utils.pyscf_parser wavefunction_analysis.utils.read_files wavefunction_analysis.utils.sec_mole wavefunction_analysis.utils.sec_rem wavefunction_analysis.utils.unit_conversion wavefunction_analysis.utils.utils wavefunction_analysis.utils.wf_overlap

MolecularDynamics (class in wavefunction_analysis.dynamics.molecular_dynamics) monitor_performance() (in module wavefunction_analysis.utils.monitor_performance) mpo_hamil_disordered() (in module wavefunction_analysis.spins.matrix_product_state) mpo_hamil_uniform() (in module wavefunction_analysis.spins.matrix_product_state) mpo_spin_correlation() (in module wavefunction_analysis.spins.matrix_product_state) mps_canonical() (in module wavefunction_analysis.spins.matrix_product_state) mps_canonical_left() (in module wavefunction_analysis.spins.matrix_product_state) mps_canonical_right() (in module wavefunction_analysis.spins.matrix_product_state)

N

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

normalize_mps_2() (in module wavefunction_analysis.spins.infinite_mps_block) normalize_wf() (in module wavefunction_analysis.embedding.orbital_entropy) nuc_grad_method() (polariton method) NuclearDynamicsStep (class in wavefunction_analysis.dynamics.oscillator_dynamics)

O

optimizer() (QAOA method)

OrthogonalGroup (class in wavefunction_analysis.opt.riemannian) OscillatorDynamicsStep (class in wavefunction_analysis.dynamics.exciton_dynamics)

P

parser() (in module wavefunction_analysis.utils.pyscf_parser) partial_hess_elec() (Hessian method) (in module wavefunction_analysis.polariton.qed_ks_hess) partition_energy_or_charge() (EnergyDensity method) partition_lo_to_atms() (in module wavefunction_analysis.embedding.mol_lo_tools) partition_lo_to_frags() (in module wavefunction_analysis.embedding.mol_lo_tools) partition_lo_to_imps() (in module wavefunction_analysis.embedding.mol_lo_tools) PhotonDynamicsStep (class in wavefunction_analysis.dynamics.photon_dynamics) PhotonDynamicsStep2 (class in wavefunction_analysis.dynamics.photon_dynamics) pick_orbital_from_mom() (in module wavefunction_analysis.property.delta_scf) plot_es_energy_density() (EnergyDensity method) plot_gs_energy_density() (EnergyDensity method) plot_orbital_property() (in module wavefunction_analysis.plot.plot_orbital_property) plot_sigma() (in module wavefunction_analysis.polariton.greens_func) plot_spectra() (in module wavefunction_analysis.plot.vibrational_spectra) plot_time_variables() (Dynamics method) (in module wavefunction_analysis.dynamics.molecular_dynamics) (MolecularDynamics method) plot_wave_energy_frequency() (in module wavefunction_analysis.plot.plot_wave_energy_temperature) polak_ribiere_step() (Grassmann method) polariton (class in wavefunction_analysis.polariton.qed_ks) polariton_cs (class in wavefunction_analysis.polariton.qed_ks)

polariton_ns (class in wavefunction_analysis.polariton.qed_ks) print_cg_coeff() (in module wavefunction_analysis.utils.cg_coeffs) print_matrix() (in module wavefunction_analysis.utils.print_matrix) print_qed_dse_energy() (in module wavefunction_analysis.polariton.qed_ks) process_parameters() (ExcitonDynamicsStep method) (ExcitonDynamicsStep3D method) project_force() (NuclearDynamicsStep method) project_tangent_space() (Involution_Grassmann method) (Projection_Grassmann method) (Quotient_Grassmann method) project_trans_rotation() (in module wavefunction_analysis.polariton.qed_thermo) project_velocity() (NuclearDynamicsStep method) projection() (Grassmann_Quotient method) (OrthogonalGroup method) (Riemannian method) (Stiefel method) Projection_Grassmann (class in wavefunction_analysis.opt.grassmann) put_keys_kwargs_to_object() (in module wavefunction_analysis.utils.sec_rem) put_keys_to_kwargs() (in module wavefunction_analysis.utils.sec_rem) put_keys_to_object() (in module wavefunction_analysis.utils.sec_rem) put_kwargs_to_keys() (in module wavefunction_analysis.utils.sec_rem) put_kwargs_to_object() (in module wavefunction_analysis.utils.sec_rem)

Q

QAOA (class in wavefunction_analysis.spins.qaoa)

QAOA_Ising (class in wavefunction_analysis.spins.qaoa) Quotient_Grassmann (class in wavefunction_analysis.opt.grassmann)

R

random_matrix() (in module wavefunction_analysis.utils.utils) read_array() (in module wavefunction_analysis.utils.read_files) read_geometries_standard() (in module wavefunction_analysis.utils.sec_mole) read_geometry() (in module wavefunction_analysis.utils.sec_mole) read_keyword_block() (in module wavefunction_analysis.utils.pyscf_parser) read_matrix() (in module wavefunction_analysis.utils.read_files) read_molecule() (in module wavefunction_analysis.utils.pyscf_parser) read_number() (in module wavefunction_analysis.utils.read_files) read_symbols_coords() (in module wavefunction_analysis.utils.sec_mole) read_time() (in module wavefunction_analysis.utils.read_files) read_unit_cell_info() (in module wavefunction_analysis.dynamics.dimers_in_crystal) recursive_exploration_step() (harmonic_oscillator method) relaxed_z_kernel() (EnergyDensity method) remove_trans_rotat_force() (in module wavefunction_analysis.dynamics.oscillator_dynamics) remove_trans_rotat_velocity() (in module wavefunction_analysis.dynamics.oscillator_dynamics) require_spin_image() (Delta_UKS method) resemble_deriv_on_atoms() (in module wavefunction_analysis.polariton.qed_ks_hess) reshape_xys() (in module wavefunction_analysis.property.sapt_dispersion) resolve_circuit_params() (QAOA method) (QAOA_Ising method) 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 wavefunction_analysis.opt.riemannian) riemannian_gradient() (Riemannian method) riemannian_hessian() (Riemannian method) rotate_molecule() (in module wavefunction_analysis.utils.sec_mole) run_dynamics() (MolecularDynamics method) run_gtensor() (in module wavefunction_analysis.utils.chiral_geom) run_pyscf_dft() (in module wavefunction_analysis.utils.pyscf_parser) run_pyscf_dft_tddft() (in module wavefunction_analysis.utils.pyscf_parser) run_pyscf_final() (in module wavefunction_analysis.utils.pyscf_parser) run_pyscf_gs() (in module wavefunction_analysis.dynamics.electronic_dynamics_gs) run_pyscf_tddft() (in module wavefunction_analysis.utils.pyscf_parser) run_pyscf_tdqed() (in module wavefunction_analysis.utils.pyscf_parser) run_tddft() (in module wavefunction_analysis.property.sapt_dispersion) run_tebd() (in module wavefunction_analysis.spins.infinite_mps_block)

S

self_energy_same_coupling() (in module wavefunction_analysis.polariton.greens_func) set_electronic_step() (MolecularDynamics method) set_nuclear_step() (MolecularDynamics method) set_performance_log() (in module wavefunction_analysis.utils.monitor_performance) set_photon_step() (MolecularDynamics method) setup_electronic_basis() (ElectronicDynamicsStep method) sign_fixing() (in module wavefunction_analysis.utils.wf_overlap) smooth() (in module wavefunction_analysis.plot.vibrational_spectra) solve_sylvester() (in module wavefunction_analysis.opt.riemannian)

spin_square_biortho() (in module wavefunction_analysis.utils.chiral_geom) standard_orientation() (in module wavefunction_analysis.utils.sec_mole) standard_orientation2() (in module wavefunction_analysis.utils.sec_mole) static_extended_lagrange() (ExtendedLagElectronicDynamicsStep method) Stiefel (class in wavefunction_analysis.opt.riemannian) sum_energy_density_component() (EnergyDensity method) swap_atoms_coords() (in module wavefunction_analysis.utils.chiral_geom) swap_largest_to_diagonal() (in module wavefunction_analysis.utils.utils) switch_atoms() (in module wavefunction_analysis.utils.sec_mole)

T

tangent_parallel_transport() (Quotient_Grassmann method) tangent_solver() (Grassmann_Quotient method) to_tangent_space() (Riemannian method) translate_molecule() (in module wavefunction_analysis.dynamics.dimers_in_crystal) (in module wavefunction_analysis.utils.sec_mole)

transport() (Grassmann_Quotient method) (Riemannian method) trust_region() (in module wavefunction_analysis.opt.optimization)

U

update() (Involution_Grassmann method) (Quotient_Grassmann method) update_coefficients() (ExcitonDynamicsStep method) update_coordinate_velocity() (harmonic_oscillator method) (NuclearDynamicsStep method) update_density() (PhotonDynamicsStep method) (PhotonDynamicsStep2 method) update_electronic_density_dynamics() (ElectronicDynamicsStep method)

update_electronic_density_static() (CurvyElectronicDynamicsStep method) (ElectronicDynamicsStep method) (ExtendedLagElectronicDynamicsStep method) (GrassmannElectronicDynamicsStep method) update_electronic_density_static2() (CurvyElectronicDynamicsStep method) update_gamma_lagrange() (GrassmannElectronicDynamicsStep method) update_ortho_mps() (in module wavefunction_analysis.spins.infinite_mps_block) use_auxilary_basis() (EnergyDensity method)

V

velocity_verlet_step() (CurvyElectronicDynamicsStep method) (harmonic_oscillator method)

W

wavefunction_analysis.dynamics module wavefunction_analysis.dynamics.dimers_in_crystal module wavefunction_analysis.dynamics.electronic_dynamics_gs module wavefunction_analysis.dynamics.exciton_dynamics module wavefunction_analysis.dynamics.molecular_dynamics module wavefunction_analysis.dynamics.oscillator_dynamics module wavefunction_analysis.dynamics.photon_dynamics module wavefunction_analysis.embedding module wavefunction_analysis.embedding.fci_thermal module wavefunction_analysis.embedding.fragment_entangle module wavefunction_analysis.embedding.mol_lo_tools module wavefunction_analysis.embedding.orbital_entropy module wavefunction_analysis.embedding.td_embeddinng module wavefunction_analysis.opt module wavefunction_analysis.opt.grassmann module wavefunction_analysis.opt.optimization module wavefunction_analysis.opt.riemannian module wavefunction_analysis.plot module wavefunction_analysis.plot.plot_iteration module wavefunction_analysis.plot.plot_orbital_property module wavefunction_analysis.plot.plot_wave_energy_temperature module wavefunction_analysis.plot.utils module wavefunction_analysis.plot.vibrational_spectra module wavefunction_analysis.polariton module wavefunction_analysis.polariton.condensate module wavefunction_analysis.polariton.greens_func module wavefunction_analysis.polariton.qed_ks module wavefunction_analysis.polariton.qed_ks_grad module wavefunction_analysis.polariton.qed_ks_hess module wavefunction_analysis.polariton.qed_ks_response module wavefunction_analysis.polariton.qed_thermo module wavefunction_analysis.polariton.td_gks_soc module wavefunction_analysis.property module

wavefunction_analysis.property.delta_scf module wavefunction_analysis.property.energy_density_plot module wavefunction_analysis.property.epr module wavefunction_analysis.property.gtensor module wavefunction_analysis.property.orbital_property module wavefunction_analysis.property.rdm_analysis module wavefunction_analysis.property.sapt_dispersion module wavefunction_analysis.spins module wavefunction_analysis.spins.circuit module wavefunction_analysis.spins.infinite_mps_block module wavefunction_analysis.spins.matrix_product_state module wavefunction_analysis.spins.qaoa module wavefunction_analysis.spins.spin_hamil module wavefunction_analysis.utils module wavefunction_analysis.utils.cg_coeffs module wavefunction_analysis.utils.chiral_geom module wavefunction_analysis.utils.fdiff module wavefunction_analysis.utils.get_cx module wavefunction_analysis.utils.monitor_performance module wavefunction_analysis.utils.ortho_basis module wavefunction_analysis.utils.print_matrix module wavefunction_analysis.utils.pyscf_parser module wavefunction_analysis.utils.read_files module wavefunction_analysis.utils.sec_mole module wavefunction_analysis.utils.sec_rem module wavefunction_analysis.utils.unit_conversion module wavefunction_analysis.utils.utils module wavefunction_analysis.utils.wf_overlap module weingarten() (Grassmann_Quotient method) (Riemannian method) (Stiefel method) write_eda_files() (in module wavefunction_analysis.dynamics.dimers_in_crystal) write_geometry() (in module wavefunction_analysis.utils.sec_mole) write_mol_info() (in module wavefunction_analysis.utils.sec_mole) write_mol_info_geometry() (in module wavefunction_analysis.utils.sec_mole) write_rem_info() (in module wavefunction_analysis.utils.sec_mole) write_symbols_coords() (in module wavefunction_analysis.utils.sec_mole) write_xyz_files() (in module wavefunction_analysis.dynamics.dimers_in_crystal)

X

xl_auxiliary_density_dotdot() (ExtendedLagElectronicDynamicsStep method)

xl_build_fock() (ExtendedLagElectronicDynamicsStep method) xl_build_fock_init() (ExtendedLagElectronicDynamicsStep method)

Z

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

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