Index

B

build_coulomb_matrix() (in module cliff.helpers.utils)

build_r() (in module cliff.helpers.utils) build_slatm() (cliff.helpers.system.System method)

C

cart_to_sphere() (in module cliff.helpers.utils) Cell (class in cliff.helpers.cell) cliff.driver module cliff.fit module cliff.helpers module cliff.helpers.cell module

cliff.helpers.constants module cliff.helpers.options module cliff.helpers.system module cliff.helpers.utils module cliff.train module compute_basis() (cliff.helpers.system.System method)

D

dispersion_energy() (in module cliff.driver)

E

electrostatic_energy() (in module cliff.driver) energy_kernel() (in module cliff.driver)

exchange_energy() (in module cliff.driver) expand_multipoles() (cliff.helpers.system.System method) extract_atomic_numbers() (in module cliff.helpers.utils)

F

file_finder() (in module cliff.helpers.utils) fill_monomer_lists() (in module cliff.driver) fit_disp_global_parameters() (in module cliff.fit)

fit_elst_global_parameters() (in module cliff.fit) fit_exch_global_parameters() (in module cliff.fit) fit_global_parameters() (in module cliff.fit) fit_indu_global_parameters() (in module cliff.fit)

G

get_disp_energy() (in module cliff.fit) get_elst_energy() (in module cliff.fit) get_energy() (in module cliff.fit)

get_exch_energy() (in module cliff.fit) get_indu_energy() (in module cliff.fit) get_mols() (in module cliff.train)

I

identify_atom_types() (cliff.helpers.system.System method)

induction_energy() (in module cliff.driver) initialize_multipoles() (cliff.helpers.system.System method)

L

lattice_parameters() (cliff.helpers.cell.Cell class method) load_atomic_density_options() (cliff.helpers.options.Options method) load_atomic_properties() (in module cliff.driver) load_dimer_xyz() (in module cliff.driver) load_disp_options() (cliff.helpers.options.Options method) load_elst_options() (cliff.helpers.options.Options method) load_exch_options() (cliff.helpers.options.Options method)

load_hirsh_options() (cliff.helpers.options.Options method) load_indu_options() (cliff.helpers.options.Options method) load_krr_models() (in module cliff.driver) load_monomer_xyz() (in module cliff.driver) load_multipole_options() (cliff.helpers.options.Options method) load_qcel_mol() (cliff.helpers.system.System method) load_xyz() (cliff.helpers.system.System method)

M

module cliff.driver cliff.fit cliff.helpers cliff.helpers.cell cliff.helpers.constants cliff.helpers.options cliff.helpers.system cliff.helpers.utils cliff.train

mol_to_sys() (in module cliff.driver)

N

neighboring_vectors() (in module cliff.helpers.utils)

O

Options (class in cliff.helpers.options)

P

pbc_distance() (cliff.helpers.cell.Cell method) predict_atomic_properties() (in module cliff.driver)

predict_from_dimers() (in module cliff.driver) predict_from_monomer_list() (in module cliff.driver)

R

read_file() (in module cliff.helpers.utils)

reorder_atoms() (in module cliff.helpers.utils) run_multipole_krr() (in module cliff.train)

S

save_atomic_properties() (in module cliff.driver) save_mtp() (cliff.helpers.system.System method) set_atomicdensity_cutoff() (cliff.helpers.options.Options method) set_atomicdensity_krr_kernel() (cliff.helpers.options.Options method) set_atomicdensity_krr_lambda() (cliff.helpers.options.Options method) set_atomicdensity_krr_sigma() (cliff.helpers.options.Options method) set_atomicdensity_ref_adens() (cliff.helpers.options.Options method) set_atomicdensity_refpath() (cliff.helpers.options.Options method) set_atomicdensity_save_path() (cliff.helpers.options.Options method) set_atomicdensity_save_to_disk() (cliff.helpers.options.Options method) set_atomicdensity_training() (cliff.helpers.options.Options method) set_damping_exponents() (cliff.helpers.options.Options method) set_disp_beta() (cliff.helpers.options.Options method) set_disp_coeffs() (cliff.helpers.options.Options method) set_disp_method() (cliff.helpers.options.Options method) set_disp_radius() (cliff.helpers.options.Options method) set_elst_type() (cliff.helpers.options.Options method) set_exchange_int_params() (cliff.helpers.options.Options method) set_hirsh_save_path() (cliff.helpers.options.Options method) set_hirsh_save_to_disk() (cliff.helpers.options.Options method) set_hirshfeld_cutoff() (cliff.helpers.options.Options method) set_hirshfeld_file_read() (cliff.helpers.options.Options method) set_hirshfeld_filepath() (cliff.helpers.options.Options method) set_hirshfeld_krr_kernel() (cliff.helpers.options.Options method) set_hirshfeld_krr_lambda() (cliff.helpers.options.Options method) set_hirshfeld_krr_sigma() (cliff.helpers.options.Options method) set_hirshfeld_max_neighbors() (cliff.helpers.options.Options method) set_hirshfeld_ref_hirsh() (cliff.helpers.options.Options method)

set_hirshfeld_training() (cliff.helpers.options.Options method) set_indu_smearing_coeff() (cliff.helpers.options.Options method) set_induction_conv() (cliff.helpers.options.Options method) set_induction_omega() (cliff.helpers.options.Options method) set_induction_sr_params() (cliff.helpers.options.Options method) set_logger_level() (cliff.helpers.options.Options method) (in module cliff.helpers.utils) set_mtp_save_path() (cliff.helpers.system.System method) set_mtp_to_disk() (cliff.helpers.options.Options method) set_multipole_correct_charge() (cliff.helpers.options.Options method) set_multipole_kernel() (cliff.helpers.options.Options method) set_multipole_krr_lambda() (cliff.helpers.options.Options method) set_multipole_krr_sigma() (cliff.helpers.options.Options method) set_multipole_ml_method() (cliff.helpers.options.Options method) set_multipole_rcut() (cliff.helpers.options.Options method) set_multipole_ref_mtp() (cliff.helpers.options.Options method) set_multipole_ref_path() (cliff.helpers.options.Options method) set_multipole_save_path() (cliff.helpers.options.Options method) set_multipole_training() (cliff.helpers.options.Options method) set_name() (cliff.helpers.options.Options method) set_nthread() (in module cliff.driver) set_pol_exponent() (cliff.helpers.options.Options method) set_pol_scs_cutoff() (cliff.helpers.options.Options method) set_properties() (cliff.helpers.system.System method) slater_mbis() (in module cliff.helpers.utils) slater_mbis_funcform() (in module cliff.helpers.utils) slater_ovp_mat() (in module cliff.helpers.utils) spher_to_cart() (in module cliff.helpers.utils) System (class in cliff.helpers.system)

T

train_atomic_properties() (in module cliff.train) train_atomic_volume_krr() (in module cliff.train)

train_hirshfeld_krr() (in module cliff.train) train_multipole_krr() (in module cliff.train)