API documentation

• Atom (qcip_tools.atom)
  • API documentation
    • Atom
• Basis set (qcip_tools.basis_set)
  • Theory
    • Definition
    • Construction
    • Sources
  • Implementation
  • API documentation
    • AtomicBasisSet
    • BasisSet
    • Function
    • NotAValidAngularMomentum
    • Primitive
    • SHELL_TO_TAM
    • TAM_TO_SHELL
• Bounding objects(qcip_tools.bounding)
  • API documentation
    • AABoundingBox
    • BoundingObject
    • BoundingSet
    • BoundingSphere
    • DimensionAreNotEquals
• Chemistry files (qcip_tools.chemistry_files)
  • Concepts
  • API documentation
    • Base (chemistry_files)
    • Helpers (chemistry_files.helpers)
    • XYZ files (chemistry_files.xyz)
    • PDB files (chemistry_files.pdb)
    • Gaussian files (chemistry_files.gaussian)
    • Dalton files (chemistry_files.dalton)
    • GAMESS files (chemistry_files.gamess)
    • CRYSTAL17 files (chemistry_files.crystal)
    • Chemistry data files (chemistry_files.chemistry_datafile)
    • Tensor in CSV format (chemistry_files.csv_tensor)
• Derivatives of the energy (qcip_tools.derivatives)
  • Theory
  • Implementation
  • API documentation
    • ALLOWED_DERIVATIVES
    • COORDINATES
    • Derivative
    • ORDERS
    • RepresentationError
    • Tensor
    • compute_numerical_derivative_of_tensor()
    • is_electrical()
    • is_excitation()
    • is_geometrical()
    • representation_to_operator()
• Derivatives w.r.t. electric field (qcip_tools.derivatives_e)
  • Theory
  • Sources
  • API documentation
    • BaseElectricalDerivativeTensor
    • ElectricDipole
    • FirstHyperpolarisabilityTensor
    • NotSHG
    • NotTHG
    • PolarisabilityTensor
    • REPRESENTATIONS
    • SIMPLIFIED_NAMES
    • SecondHyperpolarizabilityTensor
    • convert_energy_to()
    • convert_frequency_from_string()
    • fields_to_str()
• Excitations (qcip_tools.derivatives_exci)
  • API documentation
    • Configuration
    • ConfigurationStateFunction
    • Excitations
• Derivatives w.r.t. geometrical stuffs (qcip_tools.derivatives_g)
  • Theory
    • Normal modes
    • Computation of normal modes
    • Computation of thermochemistry data
  • API documentation
    • BaseGeometricalDerivativeTensor
    • MassWeightedHessian
    • REPRESENTATIONS
    • SIMPLIFIED_NAMES
• Math helpers (qcip_tools.math)
  • API documentation
    • BLA()
    • angle()
    • angle_vector()
    • closest_fraction()
    • closest_int()
    • conjugate()
    • distance()
    • normalize()
    • num_of_unique_permutations()
    • prod()
    • torsion_angle()
    • unique_everseen()
    • unique_permutations()
• Mixins (qcip_tools.mixins)
  • API documentation
    • Dispatcher
• Molecule (qcip_tools.molecule)
  • API documentation
    • Bond
    • GroupError
    • MolecularSymmetryError
    • MolecularSymmetryFinder
    • Molecule
    • ShiftedIndexError
    • gen_molecule_from_unique_atoms()
• Numerical differentiation (qcip_tools.numerical_differentiation)
  • Mathematical background
    • Numerical derivation
    • Romberg’s scheme (Richardson extrapolation)
  • Sources
  • API documentation
    • Coefficients
    • RombergTriangle
    • ak_shifted()
    • compute_derivative_of_function()
    • real_fields()
• Quantities (qcip_tools.quantities)
  • API documentation
    • ValueOutsideDomain
    • AMUToElectronMass
    • AuToAngstrom
    • Q_
    • convert()
    • ureg
• Symmetry (qcip_tools.symmetry)
  • Introduction
    • What’s a group anyway ?
    • Point group
    • Character table
    • Discover symmetry
  • API documentation
    • BinaryOperation
    • CharacterTable
    • CharacterTableError
    • Group
    • GroupElement
    • IrreducibleRepresentation
    • NotInGroup
    • Operation
    • OperationDescription
    • OperationType
    • PointGroup
    • PointGroupDescription
    • PointGroupError
    • PointGroupType
    • ReducibleRepresentation
    • RepresentationError
    • Set
    • SymmetryFinder
    • SymmetryFinderError
    • simultaneous_diagonalization()
• Transformations (qcip_tools.transformations)
  • API documentation
    • ImmutableRotatable
    • ImmutableScalable
    • ImmutableTransformable
    • ImmutableTranslatable
    • MutableRotatable
    • MutableScalable
    • MutableTransformable
    • MutableTranslatable
    • TransformationMatrix