Here is a list of all documented module members with links to the modules they belong to:

- a -

add_pot_to_h1() : tblite_scf_potential
adjrhs() : tblite_solvation_cpcm_dd
arithmetic_average() : tblite_coulomb_charge_effective
atomic_rad : tblite_data_atomicrad

- b -

born_kernel : tblite_solvation_alpb

- c -

calcv() : tblite_solvation_cpcm_dd
ceh_singlepoint() : tblite_ceh_singlepoint
check_context_api() : tblite_api_context
check_error_api() : tblite_api_error
clear_error_api() : tblite_api_error
copy_result_api() : tblite_api_result
coulomb_kernel : tblite_coulomb_charge

- d -

default_kcn : tblite_ncoord_erf, tblite_ncoord_erf_en, tblite_ncoord_exp
delete_context_api() : tblite_api_context
delete_error_api() : tblite_api_error
delete_param_api() : tblite_api_param
delete_result_api() : tblite_api_result
delete_structure_api() : tblite_api_structure
delete_table_api() : tblite_api_table
dipole_cgto() : tblite_integral_dipole
dipole_cgto_diat() : tblite_integral_dipole
dipole_grad_cgto() : tblite_integral_dipole
dump_param_api() : tblite_api_param

- e -

escape() : tblite_context_terminal

- f -

- g -

geometric_average() : tblite_coulomb_charge_effective
get_alpb_param() : tblite_solvation_data_alpb
get_alpha() : tblite_coulomb_ewald
get_alpha_beta_occupation() : tblite_wavefunction_type
get_angular_grid() : tblite_mesh_lebedev
get_cds_param() : tblite_solvation_data_cds
get_cm5_charges() : tblite_solvation_cm5
get_context_error_api() : tblite_api_context
get_coordination_number() : tblite_ncoord_type
get_cutoff() : tblite_basis_type
get_density() : tblite_scf_iterator
get_deriv() : tblite_solvation_cpcm_dd
get_dir_cutoff() : tblite_coulomb_ewald
get_error_api() : tblite_api_error
get_hamiltonian() : tblite_xtb_h0
get_hamiltonian_gradient() : tblite_xtb_h0
get_mayer_bond_orders() : tblite_wavefunction_mulliken
get_mayer_bond_orders_uhf() : tblite_wavefunction_mulliken
get_occupation() : tblite_xtb_h0
get_rec_cutoff() : tblite_coulomb_ewald
get_shift_param() : tblite_solvation_data_shift
get_solvent_data() : tblite_solvation_data
get_tblite_version() : tblite_version
get_version_api() : tblite_api_version
get_zeta() : tblite_solvation_cpcm_dd
grid_size : tblite_mesh_lebedev

- h -

harmonic_average() : tblite_coulomb_charge_effective
hnorm() : tblite_solvation_cpcm_dd
hsnorm() : tblite_solvation_cpcm_dd

- i -

intrhs() : tblite_solvation_cpcm_dd

- j -

jacobi_diis() : tblite_solvation_cpcm_dd

- k -

ka : tblite_ncoord_gfn

- l -

label : tblite_solvation_alpb, tblite_solvation_cds, tblite_solvation_cpcm, tblite_spin
lapack_algorithm : tblite_lapack_solver
ldm1x() : tblite_solvation_cpcm_dd
list_bisection() : tblite_mesh_lebedev
load_from_toml() : tblite_fit_settings, tblite_param
load_param_api() : tblite_api_param
lstarx() : tblite_solvation_cpcm_dd
lx() : tblite_solvation_cpcm_dd

- m -

multipole_cgto() : tblite_integral_multipole
multipole_cgto_diat() : tblite_integral_multipole
multipole_grad_cgto() : tblite_integral_multipole

- n -

new() : tblite_lapack_solver
new_adjacency_list() : tblite_adjlist
new_alpb() : tblite_solvation_alpb
new_basis() : tblite_basis_type
new_born_integrator() : tblite_solvation_born
new_broyden() : tblite_scf_mixer_broyden
new_cds() : tblite_solvation_cds
new_context_api() : tblite_api_context
new_cpcm() : tblite_solvation_cpcm
new_d3_dispersion() : tblite_disp_d3
new_d4_dispersion() : tblite_disp_d4
new_damped_multipole() : tblite_coulomb_multipole
new_domain_decomposition() : tblite_solvation_cpcm_dd
new_effective_coulomb() : tblite_coulomb_charge_effective
new_electric_field() : tblite_external_field
new_erf_en_ncoord() : tblite_ncoord_erf_en
new_erf_ncoord() : tblite_ncoord_erf
new_error_api() : tblite_api_error
new_exp_ncoord() : tblite_ncoord_exp
new_gamma_coulomb() : tblite_coulomb_charge_gamma
new_gfn1_calculator() : tblite_xtb_gfn1
new_gfn2_calculator() : tblite_xtb_gfn2
new_gfn_ncoord() : tblite_ncoord_gfn
new_halogen_correction() : tblite_classical_halogen
new_hamiltonian() : tblite_xtb_h0
new_integral() : tblite_integral_type
new_ipea1_calculator() : tblite_xtb_ipea1
new_mixer() : tblite_scf_mixer
new_ncoord() : tblite_ncoord
new_onsite_thirdorder() : tblite_coulomb_thirdorder
new_param_api() : tblite_api_param
new_potential() : tblite_scf_potential
new_repulsion() : tblite_repulsion_effective
new_result_api() : tblite_api_result
new_solvation() : tblite_solvation
new_solvation_cds() : tblite_solvation
new_solvation_shift() : tblite_solvation
new_spin_polarization() : tblite_spin
new_structure_api() : tblite_api_structure
new_surface_integrator() : tblite_solvation_surface
new_table_api() : tblite_api_table
new_wavefunction() : tblite_wavefunction_type
new_wignerseitz_cell() : tblite_wignerseitz
new_xtb_calculator() : tblite_xtb_calculator
newuoa() : tblite_fit_newuoa
next_scf() : tblite_scf_iterator

- o -

orthogonalize() : tblite_basis_ortho
overlap_cgto() : tblite_integral_overlap
overlap_cgto_diat() : tblite_integral_overlap
overlap_grad_cgto() : tblite_integral_overlap
overlap_grad_cgto_diat() : tblite_integral_overlap

- p -

pauling_en : tblite_data_paulingen
prtsph() : tblite_solvation_cpcm_dd

- s -

set_context_logger_api() : tblite_api_context
solve_cosmo_adjoint() : tblite_solvation_cpcm_dd
solve_cosmo_direct() : tblite_solvation_cpcm_dd

- t -

tblite_version_compact : tblite_version
tblite_version_string : tblite_version
thr : tblite_wignerseitz
tolsesp : tblite_solvation_surface

- u -

update() : tblite_container_list, tblite_container_type, tblite_coulomb_cache, tblite_xtb_coulomb
update_structure_charge_api() : tblite_api_structure
update_structure_geometry_api() : tblite_api_structure
update_structure_uhf_api() : tblite_api_structure

- w -

wghpot() : tblite_solvation_cpcm_dd

- x -

xtb_singlepoint() : tblite_xtb_singlepoint