Index

_

_write() (in module ccs_fit.scripts.ccs_export_FF) (in module ccs_fit.scripts.ccs_export_sktable)

A

AA__Bohr (in module ccs_fit.data.conversion)

asecalcTotable() (in module ccs_fit.scripts.jsonTotable) assign_parameter_values() (ccs_fit.fitting.objective.Objective method)

B

Bohr__AA (in module ccs_fit.data.conversion) buck module Buck (class in buck) Buckingham() (in module ccs_fit.scripts.ccs_export_FF)

built-in function ccs_build_db() main() parse() prepare_input() twp_fit()

C

calculate() (buck.Buck method) (ccs_ase_calculator.CCS method) (ccs_ase_G2B.G2B method) CCS (class in ccs_ase_calculator) (class in ccs_ppmd) ccs_ase_calculator module ccs_ase_G2B module ccs_build_db() built-in function ccs_build_db() (in module ccs_fit) (in module ccs_fit.scripts.ccs_build_db) ccs_export_sktable() (in module ccs_fit) ccs_fetch() (in module ccs_fit) (in module ccs_fit.scripts.ccs_fetch) ccs_fit module ccs_fit() (in module ccs_fit) (in module ccs_fit.scripts.ccs_fit) ccs_fit.common module ccs_fit.common.exceptions module ccs_fit.common.io module ccs_fit.common.math module ccs_fit.common.math.ewald module ccs_fit.common.neighborlist module ccs_fit.data module ccs_fit.data.conversion module

ccs_fit.fitting module ccs_fit.fitting.main module ccs_fit.fitting.objective module ccs_fit.fitting.spline_functions module ccs_fit.scripts module ccs_fit.scripts.ccs_build_db module ccs_fit.scripts.ccs_export_FF module ccs_fit.scripts.ccs_export_sktable module ccs_fit.scripts.ccs_fetch module ccs_fit.scripts.ccs_fit module ccs_fit.scripts.ccs_prune module ccs_fit.scripts.ccs_validate module ccs_fit.scripts.jsonTotable module ccs_ppmd module ccs_prune() (in module ccs_fit.scripts.ccs_prune) CCS_regressor (class in regression) ccs_validate() (in module ccs_fit) (in module ccs_fit.scripts.ccs_validate) const() (regression.CCS_regressor method) Constant (in module ccs_ppmd)

D

dissolve_interval() (ccs_fit.fitting.spline_functions.Twobody method)

E

eV__Hartree (in module ccs_fit.data.conversion) eval() (ccs_ppmd.CCS method) eval_energy() (buck.spline_table method) (ccs_ase_calculator.spline_table method) (ccs_ase_G2B.G2B_pair method) eval_force() (buck.spline_table method) (ccs_ase_calculator.spline_table method) (ccs_ase_G2B.G2B_pair method)

eval_obj() (ccs_fit.fitting.objective.Objective method) ew() (in module buck) (in module ccs_ase_calculator) (in module ccs_ase_G2B) ewald_summation() (in module ccs_fit.common.math.ewald)

F

f (in module ccs_fit.scripts.jsonTotable) FILENAME (in module ccs_fit.scripts.ccs_fit) FIRE (class in ccs_ppmd) FIRE_LOOP_1() (ccs_ppmd.FIRE method)

FIRE_LOOP_2() (ccs_ppmd.FIRE method) FIRE_LOOP_3() (ccs_ppmd.FIRE method) FIRE_LOOP_4() (ccs_ppmd.FIRE method) FIRE_LOOP_5() (ccs_ppmd.FIRE method) fit() (regression.CCS_regressor method)

G

G2B (class in ccs_ase_G2B) G2B_pair (class in ccs_ase_G2B) gen_Buckingham() (ccs_fit.fitting.objective.Objective method) get_const() (ccs_fit.fitting.spline_functions.Twobody method) get_expcoeffs() (ccs_fit.fitting.spline_functions.Twobody method) get_g() (ccs_fit.fitting.objective.Objective method)

get_m() (ccs_fit.fitting.objective.Objective method) get_paths_from_file() (in module ccs_fit.common.io) get_spline_coeffs() (ccs_fit.fitting.spline_functions.Twobody method) get_v() (ccs_fit.fitting.spline_functions.Twobody method) get_v_forces() (ccs_fit.fitting.spline_functions.Twobody method) GlobalArray (in module ccs_ppmd)

H

Hartree__eV (in module ccs_fit.data.conversion)

I

implemented_properties (buck.Buck attribute) (ccs_ase_calculator.CCS attribute) (ccs_ase_G2B.G2B attribute)

IntegratorRange (in module ccs_ppmd)

K

Kernel (in module ccs_ppmd)

L

Lennard_Jones() (in module ccs_fit.scripts.ccs_export_FF) list_iterator() (ccs_fit.fitting.objective.Objective method) logger (built-in variable) (in module ccs_fit.fitting.main) (in module ccs_fit.fitting.objective) (in module ccs_fit.fitting.spline_functions)

M

main() built-in function main() (in module ccs_fit.scripts.ccs_build_db) (in module ccs_fit.scripts.ccs_export_FF) (in module ccs_fit.scripts.ccs_export_sktable) (in module ccs_fit.scripts.ccs_fetch) (in module ccs_fit.scripts.ccs_fit) (in module ccs_fit.scripts.ccs_prune) (in module ccs_fit.scripts.ccs_validate) merge_intervals() (ccs_fit.fitting.objective.Objective method) (ccs_fit.fitting.spline_functions.Twobody method) (regression.CCS_regressor method) model() (regression.CCS_regressor method) module buck ccs_ase_calculator ccs_ase_G2B ccs_fit ccs_fit.common ccs_fit.common.exceptions ccs_fit.common.io ccs_fit.common.math ccs_fit.common.math.ewald ccs_fit.common.neighborlist ccs_fit.data ccs_fit.data.conversion ccs_fit.fitting ccs_fit.fitting.main ccs_fit.fitting.objective ccs_fit.fitting.spline_functions ccs_fit.scripts ccs_fit.scripts.ccs_build_db ccs_fit.scripts.ccs_export_FF ccs_fit.scripts.ccs_export_sktable ccs_fit.scripts.ccs_fetch ccs_fit.scripts.ccs_fit ccs_fit.scripts.ccs_prune ccs_fit.scripts.ccs_validate ccs_fit.scripts.jsonTotable ccs_ppmd regression timing

Morse() (in module ccs_fit.scripts.ccs_export_FF)

N

newtonic() (in module ccs_ppmd)

O

Objective (class in ccs_fit.fitting.objective) Onebody (class in ccs_fit.fitting.spline_functions)

opt() (ccs_ppmd.FIRE method) optimize() (in module ccs_ppmd)

P

pair_dist() (in module ccs_fit.common.neighborlist) (in module ccs_fit.scripts.ccs_fetch) PairLoop (in module ccs_ppmd) parse() built-in function parse() (in module ccs_fit.fitting.main) parse_cmdline_args() (in module ccs_fit.scripts.ccs_fit) ParticleDat (in module ccs_ppmd)

ParticleLoop (in module ccs_ppmd) Pedone() (in module ccs_fit.scripts.ccs_export_FF) PositionDat (in module ccs_ppmd) predict() (ccs_fit.fitting.objective.Objective method) (regression.CCS_regressor method) prepare_input() built-in function prepare_input() (in module ccs_fit.fitting.main)

R

read_detailedout() (in module ccs_fit.common.io) reduce_stoichiometry() (ccs_fit.fitting.objective.Objective method) regression module

ridge_regresssion() (ccs_fit.fitting.objective.Objective method) rubber_band() (regression.CCS_regressor method)

S

ScalarArray (in module ccs_ppmd) ScriptError solution() (ccs_fit.fitting.objective.Objective method) solver() (ccs_fit.fitting.objective.Objective static method) (regression.CCS_regressor static method) spline_construction() (ccs_fit.fitting.spline_functions.Twobody method) (regression.CCS_regressor method)

spline_table (class in buck) (class in ccs_ase_calculator) State (in module ccs_ppmd) steepest_descent() (in module ccs_ppmd) switch_const() (ccs_fit.fitting.spline_functions.Twobody method)

T

timing module timing() (in module timing)

Twobody (class in ccs_fit.fitting.spline_functions) twp_fit() built-in function twp_fit() (in module ccs_fit.fitting.main)

U

unconstrained_fit() (ccs_fit.fitting.objective.Objective method)

unfold_intervals() (ccs_fit.fitting.objective.Objective method) USAGE (in module ccs_fit.scripts.ccs_fit)

W

write_CCS_params() (ccs_fit.fitting.objective.Objective method) write_dftb_spline() (in module ccs_fit.scripts.ccs_export_sktable) write_error() (ccs_fit.fitting.objective.Objective method) write_error_forces() (ccs_fit.fitting.objective.Objective method)

write_FF() (in module ccs_fit) (in module ccs_fit.scripts.ccs_export_FF) write_GULP() (in module ccs_fit.scripts.ccs_export_FF) write_LAMMPS() (in module ccs_fit.scripts.ccs_export_FF)