Index

A

AA2AU (in module tad_mctc.units.length) AA2METER (in module tad_mctc.units.length) AA4AMU2AU (in module tad_mctc.units.spectroscopy) allowed_dtypes (tad_mctc.typing.pytorch.ModuleLike property) (tad_mctc.typing.pytorch.TensorLike property) AMU2AU (in module tad_mctc.units.mass) AMU2KG (in module tad_mctc.units.mass) any_to_tensor() (in module tad_mctc.convert.pytorch) ATOMIC_MASS() (in module tad_mctc.data.mass) ATOMIC_RADII() (in module tad_mctc.data.radii) AU2AA (in module tad_mctc.units.length) AU2AA4AMU (in module tad_mctc.units.spectroscopy) AU2AMU (in module tad_mctc.units.mass) AU2COULOMB (in module tad_mctc.units.energy)

AU2DAAAMU (in module tad_mctc.units.spectroscopy) AU2DEBYE (in module tad_mctc.units.spectroscopy) AU2EV (in module tad_mctc.units.energy) AU2GMOL (in module tad_mctc.units.mass) AU2JOULE (in module tad_mctc.units.energy) AU2KCAL (in module tad_mctc.units.energy) AU2KCALMOL (in module tad_mctc.units.energy) AU2KELVIN (in module tad_mctc.units.energy) AU2KG (in module tad_mctc.units.mass) AU2KMMOL (in module tad_mctc.units.spectroscopy) AU2METER (in module tad_mctc.units.length) AU2RCM (in module tad_mctc.units.spectroscopy) AU2SECOND (in module tad_mctc.units.time) AU2VAA (in module tad_mctc.units.energy) AU2VOLT (in module tad_mctc.units.energy)

B

bjacrev() (in module tad_mctc.autograd.batched)

bond_angles() (in module tad_mctc.molecule.geometry)

C

CacheKey (in module tad_mctc.typing.compat) CAL2JOULE (in module tad_mctc.units.energy) cdist() (in module tad_mctc.storch.distance) center_of_mass() (in module tad_mctc.molecule.property) charge (tad_mctc.molecule.container.Mol property) checks() (tad_mctc.molecule.container.Mol method) clear_cache() (tad_mctc.molecule.container.Mol method) cn_d3() (in module tad_mctc.ncoord.d3) cn_d3_gradient() (in module tad_mctc.ncoord.d3) cn_d4() (in module tad_mctc.ncoord.d4) cn_eeq() (in module tad_mctc.ncoord.eeq) cn_eeq_en() (in module tad_mctc.ncoord.eeq) cn_gfn2() (in module tad_mctc.ncoord.gfn2) CNFunc (class in tad_mctc.typing.pytorch) CNFunction (class in tad_mctc.typing.pytorch) CNGradFunction (class in tad_mctc.typing.pytorch) CODATA (in module tad_mctc.units.codata)

coldfusion_check() (in module tad_mctc.io.checks.molecule) com() (tad_mctc.molecule.container.Mol method) content_checks() (in module tad_mctc.io.checks.molecule) coordination_number() (in module tad_mctc.ncoord.common) COULOMB2AU (in module tad_mctc.units.energy) count() (tad_mctc.typing.compat.Sequence method) COV_D3() (in module tad_mctc.data.radii) cpu() (tad_mctc.typing.pytorch.TensorLike method) create_path_reader() (in module tad_mctc.io.read.frompath) create_path_reader_dotfiles() (in module tad_mctc.io.read.frompath) cut_coordination_number() (in module tad_mctc.ncoord.common) (in module tad_mctc.ncoord.eeq) CUTOFF_D3 (in module tad_mctc.ncoord.defaults) CUTOFF_D4 (in module tad_mctc.ncoord.defaults) CUTOFF_EEQ (in module tad_mctc.ncoord.defaults) CUTOFF_EEQ_MAX (in module tad_mctc.ncoord.defaults) CUTOFF_EEQBC (in module tad_mctc.ncoord.defaults) CUTOFF_GFN2 (in module tad_mctc.ncoord.defaults)

D

D4_K4 (in module tad_mctc.ncoord.defaults) D4_K5 (in module tad_mctc.ncoord.defaults) D4_K6 (in module tad_mctc.ncoord.defaults) DAAAMU2AU (in module tad_mctc.units.spectroscopy) DD (class in tad_mctc.typing.pytorch) dd (tad_mctc.typing.pytorch.ModuleLike property) (tad_mctc.typing.pytorch.TensorLike property) DEBYE2AU (in module tad_mctc.units.spectroscopy) deflatable_check() (in module tad_mctc.io.checks.molecule) derf_count() (in module tad_mctc.ncoord.count) device (tad_mctc.typing.pytorch.DD attribute) (tad_mctc.typing.pytorch.MockTensor property) (tad_mctc.typing.pytorch.ModuleLike property) (tad_mctc.typing.pytorch.TensorLike property)

DeviceError dexp_count() (in module tad_mctc.ncoord.count) dgfn2_count() (in module tad_mctc.ncoord.count) dgradcheck() (in module tad_mctc.autograd.gradcheck) dgradgradcheck() (in module tad_mctc.autograd.gradcheck) dimension_check() (in module tad_mctc.io.checks.molecule) distances() (tad_mctc.molecule.container.Mol method) divide() (in module tad_mctc.storch.elemental) dtype (tad_mctc.typing.pytorch.DD attribute) (tad_mctc.typing.pytorch.ModuleLike property) (tad_mctc.typing.pytorch.TensorLike property) DtypeError

E

ECORE() (in module tad_mctc.data.zeff) eighb() (in module tad_mctc.storch.linalg) einsum() (in module tad_mctc.math.einsum) einsum_greedy() (in module tad_mctc.math.einsum) einsum_optimal() (in module tad_mctc.math.einsum) EmptyFileError

enn() (tad_mctc.molecule.container.Mol method) erf_count() (in module tad_mctc.ncoord.count) EV2AU (in module tad_mctc.units.energy) EV2JOULE (in module tad_mctc.units.energy) exp_count() (in module tad_mctc.ncoord.count) eye() (in module tad_mctc.batch.agnostic)

F

fjacrev() (in module tad_mctc.autograd.internals) FormatError FormatErrorORCA

FormatErrorTM FormatErrorXYZ from_path() (tad_mctc.molecule.container.Mol class method) fvmap() (in module tad_mctc.autograd.internals)

G

GAM() (in module tad_mctc.data.hardness) get_atomic_masses() (in module tad_mctc.data.getters) get_constant() (in module tad_mctc.units.codata) get_default_device() (in module tad_mctc.typing.pytorch) get_default_dtype() (in module tad_mctc.typing.pytorch) get_ecore() (in module tad_mctc.data.getters)

get_eps() (in module tad_mctc.storch.utils) get_hardness() (in module tad_mctc.data.getters) get_zvalence() (in module tad_mctc.data.getters) gfn2_count() (in module tad_mctc.ncoord.count) GMOL2AU (in module tad_mctc.units.mass) guess_bond_length() (in module tad_mctc.molecule.bond) guess_bond_order() (in module tad_mctc.molecule.bond)

H

hess_fn_rev() (in module tad_mctc.autograd.hessian)

hessian() (in module tad_mctc.autograd.hessian)

I

index() (tad_mctc.typing.compat.Sequence method) inertia_moment() (in module tad_mctc.molecule.property) IO (class in tad_mctc.typing.builtin)

is_batched() (in module tad_mctc.autograd.checks) is_functorch_tensor() (in module tad_mctc.autograd.checks) is_gradtracking() (in module tad_mctc.autograd.checks) is_linear() (in module tad_mctc.molecule.geometry)

J

jac() (in module tad_mctc.autograd.nonfunctorch) jacrev() (in module tad_mctc.autograd.internals) jacrev_compat() (in module tad_mctc.autograd.compat) JOULE2AU (in module tad_mctc.units.energy)

JOULE2CAL (in module tad_mctc.units.energy) JOULE2EV (in module tad_mctc.units.energy) JOULE2KCAL (in module tad_mctc.units.energy) JOULE2KELVIN (in module tad_mctc.units.energy)

K

KA (in module tad_mctc.ncoord.defaults) KB (in module tad_mctc.ncoord.defaults) KCAL2AU (in module tad_mctc.units.energy) KCAL2JOULE (in module tad_mctc.units.energy) KCALMOL2AU (in module tad_mctc.units.energy) KCN_D3 (in module tad_mctc.ncoord.defaults) KCN_D4 (in module tad_mctc.ncoord.defaults)

KCN_EEQ (in module tad_mctc.ncoord.defaults) KCN_EEQ_EN (in module tad_mctc.ncoord.defaults) KELVIN2AU (in module tad_mctc.units.energy) KELVIN2JOULE (in module tad_mctc.units.energy) KG2AMU (in module tad_mctc.units.mass) KG2AU (in module tad_mctc.units.mass) KMMOL2AU (in module tad_mctc.units.spectroscopy)

M

mass() (tad_mctc.molecule.container.Mol method) MAX_ELEMENT (in module tad_mctc.data.pse) memoize() (in module tad_mctc.tools.caching) memoize_all_instances() (in module tad_mctc.tools.caching) memory_device() (in module tad_mctc.tools.memory) memory_tensor() (in module tad_mctc.tools.memory) merge_nested_dicts() (in module tad_mctc.data.molecules) METER2AA (in module tad_mctc.units.length) METER2AU (in module tad_mctc.units.length) MockTensor (class in tad_mctc.typing.pytorch) module tad_mctc.autograd tad_mctc.autograd.batched tad_mctc.autograd.checks tad_mctc.autograd.compat tad_mctc.autograd.gradcheck tad_mctc.autograd.hessian tad_mctc.autograd.internals tad_mctc.autograd.nonfunctorch tad_mctc.batch tad_mctc.batch.agnostic tad_mctc.batch.mask tad_mctc.batch.mask.atoms tad_mctc.batch.mask.jit tad_mctc.batch.mask.pairs tad_mctc.batch.mask.triples tad_mctc.batch.pack tad_mctc.batch.unpack tad_mctc.convert tad_mctc.convert.numpy tad_mctc.convert.pse tad_mctc.convert.pytorch tad_mctc.convert.tensor tad_mctc.data tad_mctc.data.en tad_mctc.data.getters tad_mctc.data.hardness tad_mctc.data.mass tad_mctc.data.molecules tad_mctc.data.pse tad_mctc.data.radii tad_mctc.data.zeff tad_mctc.exceptions tad_mctc.exceptions.io tad_mctc.exceptions.molecule tad_mctc.exceptions.pytorch tad_mctc.io tad_mctc.io.checks tad_mctc.io.checks.molecule tad_mctc.io.checks.shape tad_mctc.io.read tad_mctc.io.read.dotfiles tad_mctc.io.read.frompath tad_mctc.io.read.orca tad_mctc.io.read.qcschema tad_mctc.io.read.reader tad_mctc.io.read.tblite tad_mctc.io.read.turbomole tad_mctc.io.read.xyz tad_mctc.io.write tad_mctc.io.write.turbomole tad_mctc.io.write.writer tad_mctc.io.write.xyz tad_mctc.math tad_mctc.math.einsum tad_mctc.molecule tad_mctc.molecule.bond tad_mctc.molecule.container tad_mctc.molecule.geometry tad_mctc.molecule.property tad_mctc.ncoord tad_mctc.ncoord.common tad_mctc.ncoord.count tad_mctc.ncoord.d3 tad_mctc.ncoord.d4 tad_mctc.ncoord.defaults tad_mctc.ncoord.eeq tad_mctc.ncoord.gfn2 tad_mctc.storch tad_mctc.storch.distance tad_mctc.storch.elemental tad_mctc.storch.linalg tad_mctc.storch.utils tad_mctc.tools tad_mctc.tools.caching tad_mctc.tools.memory tad_mctc.typing tad_mctc.typing.builtin tad_mctc.typing.compat tad_mctc.typing.pytorch tad_mctc.units tad_mctc.units.codata tad_mctc.units.energy tad_mctc.units.length tad_mctc.units.mass tad_mctc.units.math tad_mctc.units.spectroscopy tad_mctc.units.time

ModuleLike (class in tad_mctc.typing.pytorch) Mol (class in tad_mctc.molecule.container) Molecule (class in tad_mctc.typing.pytorch) MoleculeError MoleculeWarning

N

name (tad_mctc.molecule.container.Mol property) NamedTuple() (in module tad_mctc.typing.builtin) normalize_device() (in module tad_mctc.convert.pytorch)

number_to_symbol() (in module tad_mctc.convert.pse) numbers (tad_mctc.molecule.container.Mol property) (tad_mctc.typing.pytorch.Molecule attribute) numpy_to_tensor() (in module tad_mctc.convert.numpy)

O

overload() (in module tad_mctc.typing.builtin) override() (in module tad_mctc.typing.compat)

override_device() (tad_mctc.typing.pytorch.TensorLike method) override_dtype() (tad_mctc.typing.pytorch.TensorLike method)

P

PAULING() (in module tad_mctc.data.en) positions (tad_mctc.molecule.container.Mol property) (tad_mctc.typing.pytorch.Molecule attribute)

pow() (in module tad_mctc.storch.elemental) Protocol (class in tad_mctc.typing.builtin)

R

R_SHIFT (in module tad_mctc.ncoord.defaults) RCM2AU (in module tad_mctc.units.spectroscopy) read() (in module tad_mctc.io.read.reader) read_chrg() (in module tad_mctc.io.read.dotfiles) read_coord() (in module tad_mctc.io.read.turbomole) read_orca_engrad() (in module tad_mctc.io.read.orca) read_qcschema() (in module tad_mctc.io.read.qcschema) read_spin() (in module tad_mctc.io.read.dotfiles) read_tblite_engrad() (in module tad_mctc.io.read.tblite) read_turbomole() (in module tad_mctc.io.read.turbomole) read_turbomole_energy() (in module tad_mctc.io.read.turbomole)

read_uhf() (in module tad_mctc.io.read.dotfiles) read_xyz() (in module tad_mctc.io.read.xyz) read_xyz_qm9() (in module tad_mctc.io.read.xyz) real_atoms() (in module tad_mctc.batch.mask.atoms) real_pairs() (in module tad_mctc.batch.mask.pairs) real_pairs_traced() (in module tad_mctc.batch.mask.jit) real_triples() (in module tad_mctc.batch.mask.triples) reciprocal() (in module tad_mctc.storch.elemental) reshape_fortran() (in module tad_mctc.convert.tensor) rot_consts() (in module tad_mctc.molecule.property) runtime_checkable() (in module tad_mctc.typing.builtin)

S

S2Z (in module tad_mctc.data.pse) SECOND2AU (in module tad_mctc.units.time) Sequence (class in tad_mctc.typing.compat) shape_checks() (in module tad_mctc.io.checks.shape) sqrt() (in module tad_mctc.storch.elemental)

str_to_device() (in module tad_mctc.convert.pytorch) sum_formula() (tad_mctc.molecule.container.Mol method) symbol_to_number() (in module tad_mctc.convert.pse) symmetrize() (in module tad_mctc.convert.tensor) symmetrizef() (in module tad_mctc.convert.tensor)

T

tad_mctc.autograd module tad_mctc.autograd.batched module tad_mctc.autograd.checks module tad_mctc.autograd.compat module tad_mctc.autograd.gradcheck module tad_mctc.autograd.hessian module tad_mctc.autograd.internals module tad_mctc.autograd.nonfunctorch module tad_mctc.batch module tad_mctc.batch.agnostic module tad_mctc.batch.mask module tad_mctc.batch.mask.atoms module tad_mctc.batch.mask.jit module tad_mctc.batch.mask.pairs module tad_mctc.batch.mask.triples module tad_mctc.batch.pack module tad_mctc.batch.unpack module tad_mctc.convert module tad_mctc.convert.numpy module tad_mctc.convert.pse module tad_mctc.convert.pytorch module tad_mctc.convert.tensor module tad_mctc.data module tad_mctc.data.en module tad_mctc.data.getters module tad_mctc.data.hardness module tad_mctc.data.mass module tad_mctc.data.molecules module tad_mctc.data.pse module tad_mctc.data.radii module tad_mctc.data.zeff module tad_mctc.exceptions module tad_mctc.exceptions.io module tad_mctc.exceptions.molecule module tad_mctc.exceptions.pytorch module tad_mctc.io module tad_mctc.io.checks module tad_mctc.io.checks.molecule module tad_mctc.io.checks.shape module tad_mctc.io.read module tad_mctc.io.read.dotfiles module tad_mctc.io.read.frompath module tad_mctc.io.read.orca module tad_mctc.io.read.qcschema module tad_mctc.io.read.reader module tad_mctc.io.read.tblite module

tad_mctc.io.read.turbomole module tad_mctc.io.read.xyz module tad_mctc.io.write module tad_mctc.io.write.turbomole module tad_mctc.io.write.writer module tad_mctc.io.write.xyz module tad_mctc.math module tad_mctc.math.einsum module tad_mctc.molecule module tad_mctc.molecule.bond module tad_mctc.molecule.container module tad_mctc.molecule.geometry module tad_mctc.molecule.property module tad_mctc.ncoord module tad_mctc.ncoord.common module tad_mctc.ncoord.count module tad_mctc.ncoord.d3 module tad_mctc.ncoord.d4 module tad_mctc.ncoord.defaults module tad_mctc.ncoord.eeq module tad_mctc.ncoord.gfn2 module tad_mctc.storch module tad_mctc.storch.distance module tad_mctc.storch.elemental module tad_mctc.storch.linalg module tad_mctc.storch.utils module tad_mctc.tools module tad_mctc.tools.caching module tad_mctc.tools.memory module tad_mctc.typing module tad_mctc.typing.builtin module tad_mctc.typing.compat module tad_mctc.typing.pytorch module tad_mctc.units module tad_mctc.units.codata module tad_mctc.units.energy module tad_mctc.units.length module tad_mctc.units.mass module tad_mctc.units.math module tad_mctc.units.spectroscopy module tad_mctc.units.time module tensor_to_numpy() (in module tad_mctc.convert.numpy) TensorLike (class in tad_mctc.typing.pytorch) to() (tad_mctc.typing.pytorch.ModuleLike method) (tad_mctc.typing.pytorch.TensorLike method) type() (tad_mctc.typing.pytorch.ModuleLike method) (tad_mctc.typing.pytorch.TensorLike method) TypedDict() (in module tad_mctc.typing.builtin) TypeVar (class in tad_mctc.typing.builtin)

V

VAA2AU (in module tad_mctc.units.energy) VDW_D3() (in module tad_mctc.data.radii)

VDW_PAIRWISE() (in module tad_mctc.data.radii) vmap() (in module tad_mctc.autograd.internals) VOLT2AU (in module tad_mctc.units.energy)

W

write() (in module tad_mctc.io.write.writer)

write_turbomole() (in module tad_mctc.io.write.turbomole) write_xyz() (in module tad_mctc.io.write.xyz)

Z

Z2S (in module tad_mctc.data.pse)

ZEFF() (in module tad_mctc.data.zeff) ZVALENCE() (in module tad_mctc.data.zeff)