lumeq package
- lumeq.dynamics package
- Submodules
- lumeq.dynamics.dimers_in_crystal module
- lumeq.dynamics.electronic_dynamics_gs module
CurvyStepCurvyStep.cal_electronic_energy_force()CurvyStep.cy_get_mass_on_basis()CurvyStep.cy_orbital_response()CurvyStep.cy_update_delta()CurvyStep.cy_update_density()CurvyStep.euler_step()CurvyStep.get_electronic_kinetic_energy()CurvyStep.init_electronic_density_static()CurvyStep.leapfrog_step()CurvyStep.update_electronic_density_static()CurvyStep.update_electronic_density_static2()CurvyStep.velocity_verlet_step()
ElectronicStepExtendedLagStepGrassmannStepcal_electronic_energy1()cal_electronic_energy2()cal_electronic_force()cal_idempotency()cal_pulay_force()density_purification()run_pyscf_gs()
- lumeq.dynamics.exciton_dynamics module
ExcitonExciton.analyze_wf_property()Exciton.cal_energy()Exciton.cal_ipr_value()Exciton.cal_r_correlation()Exciton.cal_spectra()Exciton.check_sanity()Exciton.convert_parameter_units()Exciton.exciton_couplings()Exciton.exciton_diagonal()Exciton.get_hamiltonian()Exciton.get_initial_coefficients()Exciton.print_site_coords()Exciton.process_parameters()Exciton.update_coefficients()
ExcitonDynamicsExcitonDynamicsMCExcitonMCExcitonStepsetup_exciton_dynamics()
- lumeq.dynamics.molecular_dynamics module
- lumeq.dynamics.oscillator_dynamics module
NuclearStepOscillatorStepangular_property()get_boltzmann_beta()harmonic_oscillatorharmonic_oscillator.euler_step()harmonic_oscillator.get_energy()harmonic_oscillator.get_kinetic_energy()harmonic_oscillator.get_potential_energy()harmonic_oscillator.init_coordinate_velocity()harmonic_oscillator.leapfrog_step()harmonic_oscillator.recursive_exploration_step()harmonic_oscillator.update_coordinate_velocity()harmonic_oscillator.velocity_verlet_step()
remove_trans_rotat_force()remove_trans_rotat_velocity()
- lumeq.dynamics.photon_dynamics module
- lumeq.dynamics.process_exciton_parameters module
- Module contents
- lumeq.embedding package
- lumeq.opt package
- Submodules
- 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
Grassmann()Grassmann_QuotientGrassmann_Quotient.check_sanity()Grassmann_Quotient.check_tangent()Grassmann_Quotient.dimensionGrassmann_Quotient.distGrassmann_Quotient.exp()Grassmann_Quotient.get_tangent()Grassmann_Quotient.horizontal_lift()Grassmann_Quotient.inverse_retraction_polar()Grassmann_Quotient.log()Grassmann_Quotient.newton_2nd()Grassmann_Quotient.projection()Grassmann_Quotient.retraction_polar()Grassmann_Quotient.retraction_qr()Grassmann_Quotient.tangent_solver()Grassmann_Quotient.transport()Grassmann_Quotient.weingarten()
OrthogonalGroupOrthogonalGroup.check_sanity()OrthogonalGroup.eigenvalueOrthogonalGroup.exp()OrthogonalGroup.func()OrthogonalGroup.func_grad()OrthogonalGroup.log()OrthogonalGroup.projection()OrthogonalGroup.retraction_cayley()OrthogonalGroup.retraction_norm()OrthogonalGroup.retraction_polar()OrthogonalGroup.retraction_qr()
RiemannianRiemannian.check_tangent()Riemannian.conjugate_gradient()Riemannian.dimensionRiemannian.distRiemannian.exp()Riemannian.geodesic()Riemannian.gradient_descent()Riemannian.inverse_retraction()Riemannian.log()Riemannian.normRiemannian.projection()Riemannian.retraction()Riemannian.riemannian_gradient()Riemannian.riemannian_hessian()Riemannian.to_tangent_space()Riemannian.transport()Riemannian.weingarten()
Stiefelget_random_matrix()solve_sylvester()
- Module contents
- lumeq.plot package
- lumeq.polariton package
- Submodules
- 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
- Module contents
- lumeq.property package
- Submodules
- lumeq.property.chaos_rmt module
- lumeq.property.energy_density_plot module
EnergyDensityEnergyDensity.becke_partition()EnergyDensity.cal_density_matrices()EnergyDensity.cal_excitation_lambda_factor()EnergyDensity.cal_excited_state()EnergyDensity.cal_overlap_detach_attach_density()EnergyDensity.check_energy_core()EnergyDensity.check_energy_coulomb_exchange()EnergyDensity.check_energy_functional()EnergyDensity.check_energy_jk()EnergyDensity.check_energy_xc()EnergyDensity.check_transtion_density()EnergyDensity.creat_mesh_grids()EnergyDensity.decompose_energy_density()EnergyDensity.decompose_energy_density_es()EnergyDensity.decompose_energy_density_gs()EnergyDensity.density_on_grids()EnergyDensity.energy_density_core()EnergyDensity.energy_density_coulomb_exchange()EnergyDensity.energy_density_coulomb_only()EnergyDensity.energy_density_exchange_rsh()EnergyDensity.energy_density_functional()EnergyDensity.energy_density_j_only()EnergyDensity.energy_density_jk()EnergyDensity.energy_density_k_rsh()EnergyDensity.energy_density_xc()EnergyDensity.grab_es_density_on_grids()EnergyDensity.grab_gs_density_on_grids()EnergyDensity.group_hirshfeld_partition()EnergyDensity.mayer_bond_order()EnergyDensity.partition_energy_or_charge()EnergyDensity.plot_es_energy_density()EnergyDensity.plot_gs_energy_density()EnergyDensity.relaxed_z_kernel()EnergyDensity.sum_energy_density_component()EnergyDensity.use_auxilary_basis()
- lumeq.property.grids module
- lumeq.property.orbital_property module
- lumeq.property.rdm_analysis module
- lumeq.property.sapt_dispersion module
- lumeq.property.wf_overlap module
- Module contents
- lumeq.spins package
- lumeq.utils package
- Submodules
- 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
MoleculeInputQEDInputSCFInputSystemInputTDInputbuild_atom()build_molecule()final_print_energy()find_oscillator_strength()find_transition_dipole()get_basis_info()get_center_of_mass()get_frgm_idx()get_jobtype()get_photon_info()justify_photon_info()run_pyscf_dft()run_pyscf_dft_tddft()run_pyscf_final()run_pyscf_tddft()run_pyscf_tdqed()setup_molecules()setup_scf_input()setup_td_input()
- lumeq.utils.read_files module
- lumeq.utils.sampling module
- lumeq.utils.sec_mole module
align_principal_axes()cal_dihedral_angle()get_center_property()get_charge_or_mass()get_molecular_center()get_moment_of_inertia()get_rotation_matrix()get_symbols_coords()read_geometries_standard()read_geometry()read_molecule()read_symbols_coords()rotate_molecule()standard_orientation()standard_orientation2()switch_atoms()translate_molecule()write_geometry()write_mol_info()write_mol_info_geometry()write_rem_info()write_symbols_coords()
- lumeq.utils.unit_conversion module
- lumeq.utils.utils module
- lumeq.utils.wick_contraction module
combine_same_terms()commutator()contract_hamil_delta()find_delta_sign()get_list()get_orbital_index()get_spin_label()get_spin_orbital_index()has_pattern()index_to_operators()is_annihilator()is_creator()is_same_pattern()plot_wick_diagram()print_math()remove_dagger()sqo_evaluation()wick_contraction()wick_delta()wick_pairs()
- Module contents