Module reference

The following modules are contained with tad_mctc.

• Autograd Utility
• Autograd Utility: Batched
• bjacrev()
• Autograd Utility: Checks
• is_batched()
• is_functorch_tensor()
• is_gradtracking()
• Autograd Utility: Jacobian
• jacrev_compat()
• Autograd Utility: Gradcheck
• dgradcheck()
• dgradgradcheck()
• Autograd Utility: Hessian
• hess_fn_rev()
• hessian()
• Autograd Utility: PyTorch AD functions
• fjacrev()
• fvmap()
• jacrev()
• vmap()
• Autograd Utility: Loop-based Jacobian
• jac()
• Batch Utility
• Batch: Agnostic Ops
• eye()
• Batch Utility: Masks
• Batch Utility: Atom Masks
• real_atoms()
• Batch Utility: Masks
• real_pairs()
• Batch Utility: Masks
• real_triples()
• Batch Utility: Jitted Versions
• real_pairs_traced()
• Conversion
• Conversion: numpy
• numpy_to_tensor()
• tensor_to_numpy()
• Conversion: PSE
• number_to_symbol()
• symbol_to_number()
• Conversion: PyTorch-specific Tools
• any_to_tensor()
• normalize_device()
• str_to_device()
• Conversion: Array/Tensor
• reshape_fortran()
• symmetrize()
• symmetrizef()
• Data
• Data: Electronegativities
• PAULING()
• Data: Getter Functions
• get_atomic_masses()
• get_ecore()
• get_hardness()
• get_zvalence()
• Data: Chemical hardnesses
• GAM()
• Data: Masses
• ATOMIC_MASS()
• Data: Molecules
• merge_nested_dicts()
• Data: Periodic Table
• MAX_ELEMENT
• S2Z
• Z2S
• Data: Radii
• ATOMIC_RADII()
• COV_D3()
• VDW_D3()
• VDW_PAIRWISE()
• Data: Charges
• ECORE()
• ZEFF()
• ZVALENCE()
• Exceptions
• Exceptions: I/O
• EmptyFileError
• FormatError
• FormatErrorORCA
• FormatErrorTM
• FormatErrorXYZ
• Exceptions: Structure
• MoleculeError
• MoleculeWarning
• Exceptions: PyTorch
• DeviceError
• DtypeError
• I/O
• I/O: Checks
• I/O Checks: Molecule
• coldfusion_check()
• content_checks()
• deflatable_check()
• dimension_check()
• I/O Checks: Shape
• shape_checks()
• I/O: Read
• I/O Read: CHRG/UHF
• read_chrg()
• read_spin()
• read_uhf()
• I/O Read: From Path
• create_path_reader()
• create_path_reader_dotfiles()
• I/O Read: ORCA
• read_orca_engrad()
• I/O Read: JSON
• read_qcschema()
• I/O Read: General
• read()
• I/O Read: tblite
• read_tblite_engrad()
• I/O Read: Turbomole
• read_coord()
• read_turbomole()
• read_turbomole_energy()
• I/O Read: XYZ
• read_xyz()
• read_xyz_qm9()
• I/O: Write
• I/O Write: General
• write()
• I/O Write: XYZ
• write_turbomole()
• I/O Write: XYZ
• write_xyz()
• Math
• Math: Einsum
• einsum()
• einsum_greedy()
• einsum_optimal()
• Molecule
• Molecule: Bonds
• guess_bond_length()
• guess_bond_order()
• Molecule: Representation
• Mol
  • Mol.charge
  • Mol.checks()
  • Mol.clear_cache()
  • Mol.com()
  • Mol.distances()
  • Mol.enn()
  • Mol.from_path()
  • Mol.mass()
  • Mol.name
  • Mol.numbers
  • Mol.positions
  • Mol.sum_formula()
• Molecule: Geometry
• bond_angles()
• is_linear()
• Molecule: Property
• center_of_mass()
• inertia_moment()
• rot_consts()
• Coordination number
• Coordination number: Common helpers
• coordination_number()
• cut_coordination_number()
• Coordination number: Counting functions
• derf_count()
• dexp_count()
• dgfn2_count()
• erf_count()
• exp_count()
• gfn2_count()
• Coordination number: DFT-D3
• cn_d3()
• cn_d3_gradient()
• Coordination number: DFT-D4
• cn_d4()
• Coordination number: Defaults
• CUTOFF_D3
• CUTOFF_D4
• CUTOFF_EEQ
• CUTOFF_EEQBC
• CUTOFF_EEQ_MAX
• CUTOFF_GFN2
• D4_K4
• D4_K5
• D4_K6
• KA
• KB
• KCN_D3
• KCN_D4
• KCN_EEQ
• KCN_EEQ_EN
• R_SHIFT
• Coordination number: EEQ
• cn_eeq()
• cn_eeq_en()
• cut_coordination_number()
• Coordination number: GFN2-xTB
• cn_gfn2()
• Safe Operations
• SafeOps: Distance
• cdist()
• SafeOps: Elementary Functions
• divide()
• pow()
• reciprocal()
• sqrt()
• SafeOps: Linear Algebra
• eighb()
• SafeOps: Utility and Helpers
• get_eps()
• Tools
• Tools: Caching
• memoize()
• memoize_all_instances()
• Tools: Memory
• memory_device()
• memory_tensor()
• Typing
• Typing: Builtins
• IO
• NamedTuple()
• Protocol
• TypeVar
• TypedDict()
• overload()
• runtime_checkable()
• Typing: Compatibility
• CacheKey
• Sequence
  • Sequence.count()
  • Sequence.index()
• override()
• Typing: PyTorch
• CNFunc
• CNFunction
• CNGradFunction
• DD
  • DD.device
  • DD.dtype
• MockTensor
  • MockTensor.device
• ModuleLike
  • ModuleLike.allowed_dtypes
  • ModuleLike.dd
  • ModuleLike.device
  • ModuleLike.dtype
  • ModuleLike.to()
  • ModuleLike.type()
• Molecule
  • Molecule.numbers
  • Molecule.positions
• TensorLike
  • TensorLike.allowed_dtypes
  • TensorLike.cpu()
  • TensorLike.dd
  • TensorLike.device
  • TensorLike.dtype
  • TensorLike.override_device()
  • TensorLike.override_dtype()
  • TensorLike.to()
  • TensorLike.type()
• get_default_device()
• get_default_dtype()
• Units
• Units: CODATA
• CODATA
• get_constant()
• Units: Energy
• AU2COULOMB
• AU2EV
• AU2JOULE
• AU2KCAL
• AU2KCALMOL
• AU2KELVIN
• AU2VAA
• AU2VOLT
• CAL2JOULE
• COULOMB2AU
• EV2AU
• EV2JOULE
• JOULE2AU
• JOULE2CAL
• JOULE2EV
• JOULE2KCAL
• JOULE2KELVIN
• KCAL2AU
• KCAL2JOULE
• KCALMOL2AU
• KELVIN2AU
• KELVIN2JOULE
• VAA2AU
• VOLT2AU
• Units: Length
• AA2AU
• AA2METER
• AU2AA
• AU2METER
• METER2AA
• METER2AU
• Units: Mass
• AMU2AU
• AMU2KG
• AU2AMU
• AU2GMOL
• AU2KG
• GMOL2AU
• KG2AMU
• KG2AU
• Units: Math Constants
• Units: Spectroscopy
• AA4AMU2AU
• AU2AA4AMU
• AU2DAAAMU
• AU2DEBYE
• AU2KMMOL
• AU2RCM
• DAAAMU2AU
• DEBYE2AU
• KMMOL2AU
• RCM2AU
• Units: Time
• AU2SECOND
• SECOND2AU