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
)
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
)
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1.10.0
1.10.0