tblite
Light-weight tight-binding framework
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Data Type Index
A | B | C | D | E | F | G | H | I | L | M | N | O | P | R | S | T | U | V | W | X
A
add_post_processing (tblite_post_processing_list)
adjacency_list (tblite_adjlist)
alpb_input (tblite_solvation_alpb)
alpb_solvation (tblite_solvation_alpb)
average_interface (tblite_coulomb_charge_effective)
B
basis_type (tblite_basis_type)
born_integrator (tblite_solvation_born)
broyden_input (tblite_scf_mixer_broyden)
broyden_mixer (tblite_scf_mixer_broyden)
C
callback (tblite_api_context)
cds_input (tblite_solvation_cds)
cds_solvation (tblite_solvation_cds)
ceh_h0spec (tblite_ceh_ceh)
cgto_type (tblite_basis_type)
charge_mask (tblite_param_charge)
charge_record (tblite_param_charge)
container_cache (tblite_container_cache)
container_list (tblite_container_list)
container_type (tblite_container_type)
context_logger (tblite_context_logger)
context_solver (tblite_context_solver)
context_terminal (tblite_context_terminal)
coulomb_cache (tblite_coulomb_cache)
coulomb_charge_type (tblite_coulomb_charge_type)
coulomb_type (tblite_coulomb_type)
count (tblite_param_charge)
count (tblite_param_dispersion)
count (tblite_param_element)
count (tblite_param_halogen)
count (tblite_param_hamiltonian)
count (tblite_param_mask)
count (tblite_param_molecular_moments)
count (tblite_param_multipole)
count (tblite_param_repulsion)
count (tblite_param_thirdorder)
cpcm_input (tblite_solvation_cpcm)
cpcm_solvation (tblite_solvation_cpcm)
D
d3_dispersion (tblite_disp_d3)
d4_dispersion (tblite_disp_d4)
damped_multipole (tblite_coulomb_multipole)
dispersion_cache (tblite_disp_cache)
dispersion_mask (tblite_param_dispersion)
dispersion_record (tblite_param_dispersion)
dispersion_type (tblite_disp_type)
domain_decomposition (tblite_solvation_cpcm_dd)
domain_decomposition_input (tblite_solvation_cpcm_dd)
double_dictionary_type (tblite_double_dictionary)
E
eeq_guess (tblite_wavefunction_guess)
effective_coulomb (tblite_coulomb_charge_effective)
electric_field (tblite_external_field)
element_mask (tblite_param_element)
element_record (tblite_param_element)
erf_en_ncoord_type (tblite_ncoord_erf_en)
erf_ncoord_type (tblite_ncoord_erf)
exp_ncoord_type (tblite_ncoord_exp)
F
fit_settings (tblite_fit_settings)
format_string (tblite_output_format)
G
gamma_coulomb (tblite_coulomb_charge_gamma)
get_atomic_rad (tblite_data_atomicrad)
get_coulomb_matrix (tblite_coulomb_charge_type)
get_covalent_rad (tblite_data_covrad)
get_cutoff (tblite_basis_type)
get_dipole_integrals (tblite_integral_dipole)
get_hscale (tblite_xtb_spec)
get_lattice_points (tblite_cutoff)
get_multipole_integrals (tblite_integral_multipole)
get_overlap (tblite_integral_overlap)
get_pauling_en (tblite_data_paulingen)
get_spin_constant (tblite_data_spin)
get_value (tblite_coulomb_ewald)
get_vdw_rad_bondi (tblite_solvation_data)
get_vdw_rad_cosmo (tblite_solvation_data)
get_vdw_rad_d3 (tblite_solvation_data)
gfn1_h0spec (tblite_xtb_gfn1)
gfn2_h0spec (tblite_xtb_gfn2)
gfn_ncoord_type (tblite_ncoord_gfn)
H
halogen_correction (tblite_classical_halogen)
halogen_mask (tblite_param_halogen)
halogen_record (tblite_param_halogen)
hamiltonian_mask (tblite_param_hamiltonian)
hamiltonian_record (tblite_param_hamiltonian)
I
integral_type (tblite_integral_type)
ipea1_h0spec (tblite_xtb_ipea1)
L
lapack_solver (tblite_lapack_solver)
load_from_toml (tblite_param_serde)
M
magnet_to_updown (tblite_wavefunction_spin)
max (tblite_scf_info)
message (tblite_context_logger)
mixer_input (tblite_scf_mixer)
mixer_type (tblite_scf_mixer_type)
molecular_moments (tblite_post_processing_molecular_moments)
molecular_multipole_record (tblite_param_molecular_moments)
molmom_mask (tblite_param_molecular_moments)
multipole_mask (tblite_param_multipole)
multipole_record (tblite_param_multipole)
N
ncoord_count (tblite_ncoord_type)
ncoord_type (tblite_ncoord_type)
new (tblite_context_solver)
O
objective_function (tblite_fit_newuoa)
onsite_thirdorder (tblite_coulomb_thirdorder)
operator(+) (tblite_context_terminal)
operator(//) (tblite_context_terminal)
P
param_h0spec (tblite_xtb_calculator)
param_mask (tblite_param_mask)
param_record (tblite_param)
post_processing_list (tblite_post_processing_list)
post_processing_param_list (tblite_param_post_processing)
post_processing_type (tblite_post_processing_type)
potential_type (tblite_scf_potential)
property (tblite_output_property)
R
read_tagged (tblite_io_tag)
repulsion_mask (tblite_param_repulsion)
repulsion_record (tblite_param_repulsion)
repulsion_type (tblite_repulsion_type)
resize (tblite_container_cache)
resize (tblite_container_list)
results_type (tblite_results)
S
sad_guess (tblite_wavefunction_guess)
scf_info (tblite_scf_info)
serde_record (tblite_param_serde)
set_1d (tblite_scf_mixer_type)
shift_input (tblite_solvation_shift)
shift_solvation (tblite_solvation_shift)
slater_to_gauss (tblite_basis_slater)
solvation_input (tblite_solvation_input)
solvation_type (tblite_solvation_type)
solve_sp (tblite_scf_solver)
solvent_data (tblite_solvation_data)
solver_type (tblite_scf_solver)
spin_polarization (tblite_spin)
strlen (tblite_api_utils)
surface_integrator (tblite_solvation_surface)
sygvd_solver (tblite_lapack_sygvd)
sygvr_solver (tblite_lapack_sygvr)
T
tagged_data (tblite_io_tag)
tagged_entry (tblite_io_tag)
tb_coulomb (tblite_xtb_coulomb)
tb_h0spec (tblite_xtb_spec)
tb_hamiltonian (tblite_xtb_h0)
tb_repulsion (tblite_repulsion_effective)
thirdorder_mask (tblite_param_thirdorder)
thirdorder_record (tblite_param_thirdorder)
timer_type (tblite_timer)
U
updown_to_magnet (tblite_wavefunction_spin)
V
vp_calculator (tblite_api_calculator)
vp_container (tblite_api_container)
vp_context (tblite_api_context)
vp_double_dictionary (tblite_api_double_dictionary)
vp_error (tblite_api_error)
vp_param (tblite_api_param)
vp_result (tblite_api_result)
vp_structure (tblite_api_structure)
vp_table (tblite_api_table)
W
wavefunction_type (tblite_wavefunction_type)
wiberg_bond_orders (tblite_post_processing_bond_orders)
wignerseitz_cell (tblite_wignerseitz)
wrap_dot (tblite_blas_level1)
wrap_gemm (tblite_blas_level3)
wrap_gemv (tblite_blas_level2)
wrap_getrf (tblite_lapack_getrf)
wrap_getri (tblite_lapack_getri)
wrap_getrs (tblite_lapack_getrs)
wrap_potrf (tblite_lapack_potrf)
wrap_sygst (tblite_lapack_sygst)
wrap_symv (tblite_blas_level2)
wrap_trsm (tblite_blas_level3)
write_tagged (tblite_io_tag)
X
xtb_calculator (tblite_xtb_calculator)