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tblite
Installation
Tutorials
Single point calculations
Parameter optimization
Integrations
Usage in xtb
Usage in DFTB+
Usage in QCxMS
Usage in ASE
Specification
Built-in methods
Hamiltonian Specification
Repulsive contributions
Electrostatic interactions
London dispersion interactions
Parameter file
API
Fortran API
Full reference
C API
Python API
Index
C
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D
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G
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M
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R
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S
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T
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U
C
calculate() (tblite.ase.TBLite method)
Calculator (class in tblite.interface)
D
dict() (tblite.interface.Result method)
G
get() (tblite.interface.Calculator method)
(tblite.interface.Result method)
M
module
tblite
tblite.ase
tblite.interface
R
reset() (tblite.ase.TBLite method)
Result (class in tblite.interface)
S
set() (tblite.ase.TBLite method)
(tblite.interface.Calculator method)
(tblite.interface.Result method)
singlepoint() (tblite.interface.Calculator method)
Structure (class in tblite.interface)
T
tblite
module
TBLite (class in tblite.ase)
tblite.ase
module
tblite.interface
module
TBLITE_API_CALL (C macro)
TBLITE_API_ENTRY (C macro)
tblite_calculator (C type)
tblite_calculator_push_back (C function)
tblite_check_context (C function)
tblite_check_error (C function)
tblite_clear_error (C function)
tblite_container (C type)
tblite_context (C type)
tblite_copy_result (C function)
tblite_delete (C macro)
tblite_delete_calculator (C function)
tblite_delete_container (C function)
tblite_delete_context (C function)
tblite_delete_error (C function)
tblite_delete_param (C function)
tblite_delete_result (C function)
tblite_delete_structure (C function)
tblite_delete_table (C function)
tblite_dump_param (C function)
tblite_error (C type)
tblite_export_gfn1_param (C function)
tblite_export_gfn2_param (C function)
tblite_export_ipea1_param (C function)
tblite_get_calculator_angular_momenta (C function)
tblite_get_calculator_orbital_count (C function)
tblite_get_calculator_orbital_map (C function)
tblite_get_calculator_shell_count (C function)
tblite_get_calculator_shell_map (C function)
tblite_get_context_error (C function)
tblite_get_error (C function)
tblite_get_result_bond_orders (C function)
tblite_get_result_charges (C function)
tblite_get_result_density_matrix (C function)
tblite_get_result_dipole (C function)
tblite_get_result_energies (C function)
tblite_get_result_energy (C function)
tblite_get_result_gradient (C function)
tblite_get_result_hamiltonian_matrix (C function)
tblite_get_result_number_of_atoms (C function)
tblite_get_result_number_of_orbitals (C function)
tblite_get_result_number_of_shells (C function)
tblite_get_result_orbital_coefficients (C function)
tblite_get_result_orbital_energies (C function)
tblite_get_result_orbital_occupations (C function)
tblite_get_result_overlap_matrix (C function)
tblite_get_result_quadrupole (C function)
tblite_get_result_virial (C function)
tblite_get_singlepoint (C function)
tblite_get_version (C function)
tblite_guess (C enum)
tblite_guess.TBLITE_GUESS_EEQ (C enumerator)
tblite_guess.TBLITE_GUESS_SAD (C enumerator)
tblite_load_param (C function)
tblite_logger_callback (C type)
tblite_new_context (C function)
tblite_new_electric_field (C function)
tblite_new_error (C function)
tblite_new_gfn1_calculator (C function)
tblite_new_gfn2_calculator (C function)
tblite_new_ipea1_calculator (C function)
tblite_new_param (C function)
tblite_new_result (C function)
tblite_new_structure (C function)
tblite_new_table (C function)
tblite_new_xtb_calculator (C function)
tblite_param (C type)
tblite_result (C type)
tblite_set_calculator_accuracy (C function)
tblite_set_calculator_guess (C function)
tblite_set_calculator_max_iter (C function)
tblite_set_calculator_mixer_damping (C function)
tblite_set_calculator_save_integrals (C function)
tblite_set_calculator_temperature (C function)
tblite_set_context_color (C function)
tblite_set_context_logger (C function)
tblite_set_context_verbosity (C function)
tblite_structure (C type)
tblite_table (C type)
tblite_table_add_table (C function)
tblite_table_set_bool (C function)
tblite_table_set_char (C function)
tblite_table_set_double (C function)
tblite_table_set_int64_t (C function)
tblite_table_set_value (C macro)
tblite_update_structure_charge (C function)
tblite_update_structure_geometry (C function)
tblite_update_structure_uhf (C function)
U
update() (tblite.interface.Structure method)