API documentation
- Atom (
qcip_tools.atom
) - Basis set (
qcip_tools.basis_set
) - Bounding objects(
qcip_tools.bounding
) - 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
)
- Base (
- Derivatives of the energy (
qcip_tools.derivatives
) - Derivatives w.r.t. electric field (
qcip_tools.derivatives_e
) - Excitations (
qcip_tools.derivatives_exci
) - Derivatives w.r.t. geometrical stuffs (
qcip_tools.derivatives_g
) - Math helpers (
qcip_tools.math
) - Mixins (
qcip_tools.mixins
) - Molecule (
qcip_tools.molecule
) - Numerical differentiation (
qcip_tools.numerical_differentiation
) - Quantities (
qcip_tools.quantities
) - Symmetry (
qcip_tools.symmetry
)- Introduction
- 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
)