Index

A

add_atom() (basisopt.molecule.Molecule method) add_child() (basisopt.containers.Result method) add_data() (basisopt.containers.Result method) add_global() (basisopt.wrappers.wrapper.Wrapper method) add_molecule() (basisopt.basis.molecular.MolecularBasis method) add_np() (in module basisopt.basis.zetatools) add_reference() (basisopt.molecule.Molecule method) add_result() (basisopt.molecule.Molecule method) all_available() (basisopt.wrappers.wrapper.Wrapper method) AM_DICT (in module basisopt.data) as_dict() (basisopt.basis.atomic.AtomicBasis method) (basisopt.basis.basis.Basis method) (basisopt.basis.molecular.MolecularBasis method) (basisopt.containers.Result method) (basisopt.containers.Shell method) (basisopt.molecule.Molecule method) (basisopt.opt.eventemper.EvenTemperedStrategy method) (basisopt.opt.reduce.ReduceStrategy method) (basisopt.opt.strategies.Strategy method) (basisopt.testing.dunham.DunhamTest method) (basisopt.testing.test.PropertyTest method) (basisopt.testing.test.Test method)

as_xyz() (basisopt.basis.atomic.AtomicBasis method) atomic_number() (in module basisopt.data) AtomicBasis (class in basisopt.basis.atomic) available() (in module basisopt.wrappers.wrapper) available_methods() (basisopt.wrappers.wrapper.Wrapper method) available_properties() (basisopt.wrappers.wrapper.Wrapper method)

B

basis (basisopt.basis.molecular.MolecularBasis attribute) (basisopt.molecule.Molecule attribute) (basisopt.testing.test.Test attribute), [1] Basis (class in basisopt.basis.basis) basis_name (basisopt.testing.test.Test attribute) basis_to_dict() (in module basisopt.containers) basis_type (basisopt.opt.strategies.Strategy attribute) basisopt module basisopt.api module basisopt.basis module basisopt.basis.atomic module basisopt.basis.basis module basisopt.basis.guesses module basisopt.basis.molecular module basisopt.basis.zetatools module basisopt.bse_wrapper module basisopt.containers module basisopt.data module basisopt.exceptions module basisopt.molecule module basisopt.opt module

basisopt.opt.eventemper module basisopt.opt.optimizers module basisopt.opt.preconditioners module basisopt.opt.reduce module basisopt.opt.regularisers module basisopt.opt.strategies module basisopt.parallelise module basisopt.testing module basisopt.testing.dunham module basisopt.testing.rank module basisopt.testing.test module basisopt.util module basisopt.wrappers module basisopt.wrappers.dummy module basisopt.wrappers.orca module basisopt.wrappers.wrapper module bse_guess() (in module basisopt.basis.guesses) bse_to_internal() (in module basisopt.bse_wrapper) build_diatomic() (in module basisopt.molecule)

C

calculate() (basisopt.testing.dunham.DunhamTest method) (basisopt.testing.test.PropertyTest method) (basisopt.testing.test.Test method) calculate_reference() (basisopt.testing.test.Test method) cc_pv5z() (in module basisopt.basis.zetatools) cc_pvdz() (in module basisopt.basis.zetatools) cc_pvqz() (in module basisopt.basis.zetatools) cc_pvtz() (in module basisopt.basis.zetatools) charge (basisopt.basis.atomic.AtomicBasis attribute) (basisopt.basis.atomic.AtomicBasis property) (basisopt.molecule.Molecule attribute) chunk() (in module basisopt.parallelise)

clean() (basisopt.wrappers.wrapper.Wrapper method) coefs (basisopt.containers.Shell attribute) collective_optimize() (in module basisopt.opt.optimizers) compare() (in module basisopt.basis.zetatools) compute() (basisopt.containers.Shell method) config (basisopt.basis.atomic.AtomicBasis attribute) (basisopt.basis.atomic.AtomicBasis property) config_to_string() (in module basisopt.basis.zetatools) configuration() (basisopt.basis.atomic.AtomicBasis method) contract() (basisopt.basis.atomic.AtomicBasis method) convert_molecule() (basisopt.wrappers.dummy.DummyWrapper method) (basisopt.wrappers.orca.OrcaWrapper method) copy() (basisopt.basis.basis.Basis method)

D

DataNotFound delta_objective (basisopt.opt.strategies.Strategy attribute) depth (basisopt.containers.Result attribute) (basisopt.containers.Result property) dict_decode() (in module basisopt.util) dict_to_basis() (in module basisopt.containers) dipole() (basisopt.wrappers.dummy.DummyWrapper method) (basisopt.wrappers.orca.OrcaWrapper method) (basisopt.wrappers.wrapper.Wrapper method)

distance() (basisopt.molecule.Molecule method) distribute() (in module basisopt.parallelise) dummy() (in module basisopt.api) DummyWrapper (class in basisopt.wrappers.dummy) dunham() (in module basisopt.testing.dunham) DunhamTest (class in basisopt.testing.dunham) dz() (in module basisopt.basis.zetatools) dzp() (in module basisopt.basis.zetatools) dzpp() (in module basisopt.basis.zetatools)

E

element (basisopt.basis.atomic.AtomicBasis property) ElementNotSet EmptyBasis EmptyCalculation energy() (basisopt.wrappers.dummy.DummyWrapper method) (basisopt.wrappers.orca.OrcaWrapper method) (basisopt.wrappers.wrapper.Wrapper method) enum_shells() (in module basisopt.basis.zetatools)

et_params (basisopt.basis.atomic.AtomicBasis attribute) eval_type (basisopt.opt.strategies.Strategy attribute) (basisopt.opt.strategies.Strategy property) (basisopt.testing.test.PropertyTest property) even_temper_expansion() (in module basisopt.basis.basis) even_tempered_guess() (in module basisopt.basis.guesses) EvenTemperedStrategy (class in basisopt.opt.eventemper) exps (basisopt.containers.Shell attribute)

F

FailedCalculation fetch_basis() (in module basisopt.bse_wrapper) first_run (basisopt.opt.strategies.Strategy attribute) fit_poly() (in module basisopt.util) fix_ratio() (in module basisopt.basis.basis) from_dict() (basisopt.basis.atomic.AtomicBasis class method) (basisopt.basis.basis.Basis class method) (basisopt.basis.molecular.MolecularBasis class method) (basisopt.containers.Result class method) (basisopt.containers.Shell class method) (basisopt.molecule.Molecule class method) (basisopt.opt.eventemper.EvenTemperedStrategy class method) (basisopt.opt.reduce.ReduceStrategy class method) (basisopt.opt.strategies.Strategy class method) (basisopt.testing.dunham.DunhamTest class method) (basisopt.testing.test.PropertyTest class method) (basisopt.testing.test.Test class method)

from_string() (basisopt.testing.dunham.DunhamTest method) from_xyz() (basisopt.molecule.Molecule class method) full_basis (basisopt.opt.reduce.ReduceStrategy attribute)

G

get_active() (basisopt.opt.eventemper.EvenTemperedStrategy method) (basisopt.opt.strategies.Strategy method) get_atomic_basis() (basisopt.basis.molecular.MolecularBasis method) get_backend() (in module basisopt.api) get_basis() (basisopt.basis.basis.Basis method) (basisopt.basis.molecular.MolecularBasis method) get_child() (basisopt.containers.Result method) get_data() (basisopt.containers.Result method) get_delta() (basisopt.molecule.Molecule method) get_even_temper_params() (in module basisopt.data)

get_line() (basisopt.molecule.Molecule method) get_molecule() (basisopt.basis.molecular.MolecularBasis method) get_next_l() (in module basisopt.basis.zetatools) get_reference() (basisopt.molecule.Molecule method) get_result() (basisopt.molecule.Molecule method) get_test() (basisopt.basis.basis.Basis method) get_tmp_dir() (in module basisopt.api) get_value() (basisopt.wrappers.wrapper.Wrapper method) guess (basisopt.opt.strategies.Strategy attribute) guess_params (basisopt.opt.strategies.Strategy attribute)

I

initialise() (basisopt.opt.eventemper.EvenTemperedStrategy method) (basisopt.opt.reduce.ReduceStrategy method) (basisopt.opt.strategies.Strategy method) (basisopt.wrappers.dummy.DummyWrapper method) (basisopt.wrappers.orca.OrcaWrapper method) internal_basis_converter() (in module basisopt.bse_wrapper)

internal_to_bse() (in module basisopt.bse_wrapper) INV_AM_DICT (in module basisopt.data) InvalidDiatomic InvalidMethodString InvalidResult inverse() (in module basisopt.opt.preconditioners)

J

jbasis (basisopt.molecule.Molecule attribute) jk_error() (basisopt.wrappers.orca.OrcaWrapper method) (basisopt.wrappers.wrapper.Wrapper method)

jkbasis (basisopt.molecule.Molecule attribute)

L

l (basisopt.containers.Shell attribute) l1_norm() (in module basisopt.opt.regularisers) l2_norm() (in module basisopt.opt.regularisers) last_objective (basisopt.opt.strategies.Strategy attribute) linf_norm() (in module basisopt.opt.regularisers)

load() (basisopt.basis.basis.Basis method) (basisopt.containers.Result method) log_normal_guess() (in module basisopt.basis.guesses) logistic() (in module basisopt.opt.preconditioners) loss (basisopt.opt.strategies.Strategy attribute)

M

make_bse_shell() (in module basisopt.bse_wrapper) make_internal_shell() (in module basisopt.bse_wrapper) make_positive() (in module basisopt.opt.preconditioners) max_l (basisopt.opt.reduce.ReduceStrategy attribute) method (basisopt.molecule.Molecule attribute) (basisopt.opt.reduce.ReduceStrategy attribute) (basisopt.testing.test.Test attribute), [1] method_is_available() (basisopt.wrappers.wrapper.Wrapper method) MethodNotAvailable minimal() (basisopt.basis.atomic.AtomicBasis method) (in module basisopt.basis.zetatools) module basisopt basisopt.api basisopt.basis basisopt.basis.atomic basisopt.basis.basis basisopt.basis.guesses basisopt.basis.molecular basisopt.basis.zetatools basisopt.bse_wrapper basisopt.containers basisopt.data basisopt.exceptions basisopt.molecule basisopt.opt basisopt.opt.eventemper basisopt.opt.optimizers basisopt.opt.preconditioners basisopt.opt.reduce basisopt.opt.regularisers basisopt.opt.strategies basisopt.parallelise basisopt.testing basisopt.testing.dunham basisopt.testing.rank basisopt.testing.test basisopt.util basisopt.wrappers basisopt.wrappers.dummy basisopt.wrappers.orca basisopt.wrappers.wrapper

MolecularBasis (class in basisopt.basis.molecular) molecule (basisopt.testing.test.Test attribute) Molecule (class in basisopt.molecule) molecules() (basisopt.basis.molecular.MolecularBasis method) multiplicity (basisopt.basis.atomic.AtomicBasis attribute) (basisopt.basis.atomic.AtomicBasis property) (basisopt.molecule.Molecule attribute)

N

n5z() (in module basisopt.basis.zetatools) n_cartesian() (in module basisopt.basis.zetatools) n_spherical() (in module basisopt.basis.zetatools) name (basisopt.containers.Result attribute) (basisopt.molecule.Molecule attribute) (basisopt.opt.strategies.Strategy attribute) (basisopt.wrappers.wrapper.Wrapper attribute) natoms() (basisopt.molecule.Molecule method)

needs_element() (in module basisopt.basis.atomic) nelectrons() (basisopt.molecule.Molecule method) nexps (basisopt.opt.reduce.ReduceStrategy attribute) next() (basisopt.opt.eventemper.EvenTemperedStrategy method) (basisopt.opt.reduce.ReduceStrategy method) (basisopt.opt.strategies.Strategy method) null_guess() (in module basisopt.basis.guesses) nz() (in module basisopt.basis.zetatools)

O

optimize() (basisopt.basis.atomic.AtomicBasis method) (basisopt.basis.basis.Basis method) (basisopt.basis.molecular.MolecularBasis method) (in module basisopt.opt.optimizers)

orbital_basis (basisopt.opt.strategies.Strategy attribute) orca() (in module basisopt.api) OrcaWrapper (class in basisopt.wrappers.orca)

P

params (basisopt.opt.strategies.Strategy attribute) (basisopt.opt.strategies.Strategy.pre attribute) (basisopt.testing.test.Test attribute), [1] polarizability() (basisopt.wrappers.dummy.DummyWrapper method) (basisopt.wrappers.orca.OrcaWrapper method) (basisopt.wrappers.wrapper.Wrapper method)

pre (basisopt.opt.strategies.Strategy attribute) prop (basisopt.wrappers.wrapper.Wrapper attribute) PropertyNotAvailable PropertyTest (class in basisopt.testing.test) psi4() (in module basisopt.api)

Q

quadrupole() (basisopt.wrappers.dummy.DummyWrapper method) (basisopt.wrappers.orca.OrcaWrapper method) (basisopt.wrappers.wrapper.Wrapper method)

qz() (in module basisopt.basis.zetatools) qzp() (in module basisopt.basis.zetatools) qzpp() (in module basisopt.basis.zetatools)

R

rank_primitives() (in module basisopt.testing.rank) read_json() (in module basisopt.util) reduce_primitives() (in module basisopt.testing.rank) reduced_mass() (basisopt.testing.dunham.DunhamTest method) ReduceStrategy (class in basisopt.opt.reduce) reduction_step (basisopt.opt.reduce.ReduceStrategy attribute) reference (basisopt.testing.test.Test attribute) register_backend() (in module basisopt.api) register_quality() (in module basisopt.basis.zetatools)

register_test() (basisopt.basis.basis.Basis method) Result (class in basisopt.containers) results (basisopt.basis.basis.Basis attribute) run() (basisopt.wrappers.wrapper.Wrapper method) run_all() (in module basisopt.api) run_all_tests() (basisopt.basis.basis.Basis method) (basisopt.basis.molecular.MolecularBasis method) run_calculation() (in module basisopt.api) run_test() (basisopt.basis.basis.Basis method) (basisopt.basis.molecular.MolecularBasis method)

S

save() (basisopt.basis.atomic.AtomicBasis method) (basisopt.basis.basis.Basis method) (basisopt.basis.molecular.MolecularBasis method) (basisopt.containers.Result method) saved_basis (basisopt.opt.reduce.ReduceStrategy attribute) search() (basisopt.containers.Result method) set_active() (basisopt.opt.eventemper.EvenTemperedStrategy method) (basisopt.opt.strategies.Strategy method) set_backend() (in module basisopt.api) set_basis_shells() (basisopt.opt.eventemper.EvenTemperedStrategy method) (basisopt.opt.reduce.ReduceStrategy method) set_even_tempered() (basisopt.basis.atomic.AtomicBasis method)

set_logger() (in module basisopt.api) set_molecule_from_xyz() (basisopt.testing.test.Test method) set_parallel() (in module basisopt.api) set_tmp_dir() (in module basisopt.api) setup() (basisopt.basis.atomic.AtomicBasis method) (basisopt.basis.molecular.MolecularBasis method) Shell (class in basisopt.containers) shell_mins (basisopt.opt.reduce.ReduceStrategy attribute) shells (basisopt.opt.reduce.ReduceStrategy attribute) statistics() (basisopt.containers.Result method) Strategy (class in basisopt.opt.strategies) string_to_config() (in module basisopt.basis.zetatools) summary() (basisopt.containers.Result method)

T

target (basisopt.opt.reduce.ReduceStrategy attribute) Test (class in basisopt.testing.test) to_xyz() (basisopt.molecule.Molecule method) trans_dipole() (basisopt.wrappers.wrapper.Wrapper method)

trans_quadrupole() (basisopt.wrappers.wrapper.Wrapper method) tz() (in module basisopt.basis.zetatools) tzp() (in module basisopt.basis.zetatools) tzpp() (in module basisopt.basis.zetatools)

U

unavailable() (in module basisopt.wrappers.wrapper) uncontract() (in module basisopt.basis.basis) uncontract_shell() (in module basisopt.basis.basis)

unique_atoms() (basisopt.basis.molecular.MolecularBasis method) (basisopt.molecule.Molecule method) unit() (in module basisopt.opt.preconditioners)

V

verify_method_string() (basisopt.wrappers.wrapper.Wrapper method)

W

which_backend() (in module basisopt.api)

Wrapper (class in basisopt.wrappers.wrapper) write_json() (in module basisopt.util)