Here is a list of all documented data types members with links to the data structure documentation for each member

A

B

C

D

E

F

G

H

I

K

L

M

N

O

P

Q

R

S

T

U

V

W

X

Z

- g -

• gam : tblite_param_element::element_mask, tblite_param_element::element_record
• gam3 : tblite_param_element::element_mask, tblite_param_element::element_record
• gbobc : tblite_solvation_alpb::alpb_solvation
• geom : tblite_post_processing_xtbml::xtbml_type
• get() : tblite_param::param_record, tblite_scf_mixer_type::mixer_type
• get_1d() : tblite_scf_mixer_broyden::broyden_mixer, tblite_scf_mixer_type::mixer_type
• get_1d_index() : tblite_double_dictionary::double_dictionary_type
• get_1d_label() : tblite_double_dictionary::double_dictionary_type
• get_2d() : tblite_scf_mixer_type::mixer_type
• get_2d_index() : tblite_double_dictionary::double_dictionary_type
• get_2d_label() : tblite_double_dictionary::double_dictionary_type
• get_3d() : tblite_scf_mixer_type::mixer_type
• get_3d_index() : tblite_double_dictionary::double_dictionary_type
• get_3d_label() : tblite_double_dictionary::double_dictionary_type
• get_cnenshift() : tblite_ceh_ceh::ceh_h0spec, tblite_xtb_spec::tb_h0spec
• get_cnshift() : tblite_ceh_ceh::ceh_h0spec, tblite_xtb_calculator::param_h0spec, tblite_xtb_gfn1::gfn1_h0spec, tblite_xtb_gfn2::gfn2_h0spec, tblite_xtb_ipea1::ipea1_h0spec, tblite_xtb_spec::tb_h0spec
• get_coulomb_derivs() : tblite_coulomb_charge_effective::effective_coulomb, tblite_coulomb_charge_gamma::gamma_coulomb, tblite_coulomb_charge_type::coulomb_charge_type
• get_coulomb_matrix() : tblite_coulomb_charge_effective::effective_coulomb, tblite_coulomb_charge_gamma::gamma_coulomb, tblite_coulomb_charge_type::coulomb_charge_type, tblite_coulomb_charge_type::get_coulomb_matrix
• get_cutoff() : tblite_basis_type::get_cutoff
• get_density() : tblite_scf_diag::diag_solver_type, tblite_scf_solver::get_density, tblite_scf_solver::solver_type
• get_diat_scale() : tblite_ceh_ceh::ceh_h0spec, tblite_xtb_spec::tb_h0spec
• get_dipole_integrals_diat_lat() : tblite_integral_dipole::get_dipole_integrals
• get_dipole_integrals_lat() : tblite_integral_dipole::get_dipole_integrals
• get_energy() : tblite_container_list::container_list, tblite_container_type::container_type, tblite_coulomb_charge_type::coulomb_charge_type, tblite_coulomb_multipole::damped_multipole, tblite_coulomb_thirdorder::onsite_thirdorder, tblite_disp_d4::d4_dispersion, tblite_external_field::electric_field, tblite_solvation_alpb::alpb_solvation, tblite_solvation_cds::cds_solvation, tblite_spin::spin_polarization, tblite_xtb_coulomb::tb_coulomb
• get_energy_aes() : tblite_coulomb_multipole::damped_multipole
• get_energy_axc() : tblite_coulomb_multipole::damped_multipole
• get_engrad() : tblite_classical_halogen::halogen_correction, tblite_container_list::container_list, tblite_container_type::container_type, tblite_disp_d3::d3_dispersion, tblite_disp_d4::d4_dispersion, tblite_repulsion_effective::tb_repulsion, tblite_solvation_cds::cds_solvation, tblite_solvation_shift::shift_solvation
• get_entry() : tblite_double_dictionary::double_dictionary_type
• get_error() : tblite_scf_mixer_broyden::broyden_mixer, tblite_scf_mixer_type::mixer_type
• get_gradient() : tblite_container_list::container_list, tblite_container_type::container_type, tblite_coulomb_charge_type::coulomb_charge_type, tblite_coulomb_multipole::damped_multipole, tblite_coulomb_thirdorder::onsite_thirdorder, tblite_disp_d4::d4_dispersion, tblite_external_field::electric_field, tblite_solvation_alpb::alpb_solvation, tblite_solvation_cds::cds_solvation, tblite_xtb_coulomb::tb_coulomb
• get_hscale() : tblite_ceh_ceh::ceh_h0spec, tblite_xtb_calculator::param_h0spec, tblite_xtb_gfn1::gfn1_h0spec, tblite_xtb_gfn2::gfn2_h0spec, tblite_xtb_ipea1::ipea1_h0spec, tblite_xtb_spec::get_hscale, tblite_xtb_spec::tb_h0spec
• get_index() : tblite_double_dictionary::double_dictionary_type
• get_label() : tblite_double_dictionary::double_dictionary_type
• get_lattice_points_cutoff() : tblite_cutoff::get_lattice_points
• get_lattice_points_rep_3d() : tblite_cutoff::get_lattice_points
• get_multipole_integrals_diat_lat() : tblite_integral_multipole::get_multipole_integrals
• get_multipole_integrals_lat() : tblite_integral_multipole::get_multipole_integrals
• get_n_records() : tblite_param_post_processing::post_processing_record_list
• get_overlap_diat_lat() : tblite_integral_overlap::get_overlap
• get_overlap_lat() : tblite_integral_overlap::get_overlap
• get_potential() : tblite_container_list::container_list, tblite_container_type::container_type, tblite_coulomb_charge_type::coulomb_charge_type, tblite_coulomb_multipole::damped_multipole, tblite_coulomb_thirdorder::onsite_thirdorder, tblite_disp_d4::d4_dispersion, tblite_external_field::electric_field, tblite_solvation_alpb::alpb_solvation, tblite_solvation_cds::cds_solvation, tblite_spin::spin_polarization, tblite_xtb_coulomb::tb_coulomb
• get_potential_gradient() : tblite_container_list::container_list, tblite_container_type::container_type, tblite_coulomb_charge_type::coulomb_charge_type, tblite_coulomb_thirdorder::onsite_thirdorder, tblite_external_field::electric_field, tblite_xtb_coulomb::tb_coulomb
• get_q1shift() : tblite_xtb_spec::tb_h0spec
• get_q2shift() : tblite_xtb_spec::tb_h0spec
• get_rad() : tblite_solvation_born::born_integrator, tblite_xtb_spec::tb_h0spec
• get_reference_occ() : tblite_ceh_ceh::ceh_h0spec, tblite_xtb_calculator::param_h0spec, tblite_xtb_gfn1::gfn1_h0spec, tblite_xtb_gfn2::gfn2_h0spec, tblite_xtb_ipea1::ipea1_h0spec, tblite_xtb_spec::tb_h0spec
• get_selfenergy() : tblite_ceh_ceh::ceh_h0spec, tblite_xtb_calculator::param_h0spec, tblite_xtb_gfn1::gfn1_h0spec, tblite_xtb_gfn2::gfn2_h0spec, tblite_xtb_ipea1::ipea1_h0spec, tblite_xtb_spec::tb_h0spec
• get_shape() : tblite_io_data_hdf5::hdf5_data, tblite_io_data_npz::npz_data, tblite_io_data_type::iodata_type
• get_shpoly() : tblite_ceh_ceh::ceh_h0spec, tblite_xtb_calculator::param_h0spec, tblite_xtb_gfn1::gfn1_h0spec, tblite_xtb_gfn2::gfn2_h0spec, tblite_xtb_ipea1::ipea1_h0spec, tblite_xtb_spec::tb_h0spec
• get_solvent_data() : tblite_solvation_data::solvent_data
• get_spin_constant_number() : tblite_data_spin::get_spin_constant
• get_spin_constant_symbol() : tblite_data_spin::get_spin_constant
• get_surface() : tblite_solvation_surface::surface_integrator
• get_value() : tblite_coulomb_ewald::get_value
• get_vdw_rad_bondi_num() : tblite_solvation_data::get_vdw_rad_bondi
• get_vdw_rad_bondi_sym() : tblite_solvation_data::get_vdw_rad_bondi
• get_vdw_rad_cosmo_num() : tblite_solvation_data::get_vdw_rad_cosmo
• get_vdw_rad_cosmo_sym() : tblite_solvation_data::get_vdw_rad_cosmo
• get_vdw_rad_d3_num() : tblite_solvation_data::get_vdw_rad_d3
• get_vdw_rad_d3_sym() : tblite_solvation_data::get_vdw_rad_d3
• get_wdensity() : tblite_scf_diag::diag_solver_type, tblite_scf_solver::solver_type
• gexp : tblite_coulomb_charge_effective::effective_coulomb, tblite_param_charge::charge_record
• grad : tblite_scf_potential::potential_type
• gradient : tblite_api_result::vp_result
• gshift : tblite_solvation_shift::shift_input
• guess : tblite_api_calculator::vp_calculator