exatomic.core package

Submodules

• exatomic.core.atom module
  • Atomic Position Data
  • Atom
    • Atom.nframes
    • Atom.last_frame
    • Atom.unique_atoms
    • Atom.center()
    • Atom.rotate()
    • Atom.translate()
    • Atom.align_to_axis()
    • Atom.to_xyz()
    • Atom.get_element_masses()
    • Atom.get_atom_labels()
    • Atom.from_small_molecule_data()
  • UnitAtom
    • UnitAtom.from_universe()
  • ProjectedAtom
  • VisualAtom
    • VisualAtom.from_universe()
  • Frequency
    • Frequency.displacement()
    • Frequency.ir_spectra()
  • add_vibrational_mode()
• exatomic.core.basis module
  • Basis Set Representations
  • BasisSet
    • BasisSet.lmax
    • BasisSet.shells()
    • BasisSet.spherical_by_shell()
    • BasisSet.functions_by_shell()
    • BasisSet.primitives_by_shell()
    • BasisSet.functions()
    • BasisSet.primitives()
  • deduplicate_basis_sets()
  • BasisSetOrder
  • Overlap
    • Overlap.square()
    • Overlap.from_column()
    • Overlap.from_square()
• exatomic.core.editor module
  • Atomic Editor
  • Editor
    • Editor.parse_frame()
    • Editor.to_universe()
• exatomic.core.error module
  • Exceptions
  • AtomicException
  • StringFormulaError
  • ClassificationError
  • PeriodicUniverseError
  • FreeBoundaryUniverseError
  • BasisSetNotFoundError
• exatomic.core.field module
  • Atomic Field
  • AtomicField
    • AtomicField.nfields
    • AtomicField.compute_final()
    • AtomicField.compute_dv()
    • AtomicField.integrate()
    • AtomicField.rotate()
• exatomic.core.frame module
  • Frame Data
  • Frame
    • Frame.is_periodic()
    • Frame.is_variable_cell()
    • Frame.compute_cell_magnitudes()
    • Frame.orthorhombic()
  • compute_frame()
  • compute_frame_from_atom()
• exatomic.core.gradient module
  • Gradient
    • Gradient.stats
    • Gradient.rms_grad
    • Gradient.avg_grad
• exatomic.core.matrices module
  • Matrices
  • Triangle
    • Triangle.merge()
• exatomic.core.molecule module
  • Molecule Table
  • Molecule
    • Molecule.classify()
    • Molecule.get_atom_count()
    • Molecule.get_formula()
  • compute_molecule()
  • compute_molecule_count()
  • compute_molecule_com()
• exatomic.core.orbital module
  • Orbital DataFrame
  • Orbital
    • Orbital.get_orbital()
    • Orbital.active_orbitals()
    • Orbital.from_energies()
    • Orbital.from_occupation_vector()
  • Excitation
    • Excitation.from_universe()
  • MOMatrix
    • MOMatrix.contributions()
    • MOMatrix.square()
  • DensityMatrix
    • DensityMatrix.square()
    • DensityMatrix.from_momatrix()
    • DensityMatrix.from_universe()
• exatomic.core.tensor module
  • Tensor
    • Tensor.from_file()
  • Polarizability
  • NMRShielding
    • NMRShielding.nmr_spectra()
  • JCoupling
  • add_tensor()
• exatomic.core.two module
  • Atomic Two Body
  • AtomTwo
    • AtomTwo.bonded
  • MoleculeTwo
  • compute_atom_two()
  • compute_pdist()
  • compute_pdist_nv()
  • compute_pdist_ortho()
  • compute_pdist_ortho_nv()
  • compute_atom_two_out_of_core()
  • compute_molecule_two()
• exatomic.core.universe module
  • The Atomic Universe
  • Meta
    • Meta.atom
    • Meta.frame
    • Meta.atom_two
    • Meta.unit_atom
    • Meta.projected_atom
    • Meta.visual_atom
    • Meta.frequency
    • Meta.molecule
    • Meta.molecule_two
    • Meta.field
    • Meta.orbital
    • Meta.momatrix
    • Meta.cart_momatrix
    • Meta.sphr_momatrix
    • Meta.excitation
    • Meta.overlap
    • Meta.density
    • Meta.basis_set_order
    • Meta.cart_basis_set_order
    • Meta.sphr_basis_set_order
    • Meta.uncontracted_basis_set_order
    • Meta.basis_set
    • Meta.basis_dims
    • Meta.basis_functions
    • Meta.contribution
    • Meta.multipole
    • Meta.tensor
  • Universe
    • Universe.frame
    • Universe.atom
    • Universe.atom_two
    • Universe.molecule
    • Universe.orbital
    • Universe.momatrix
    • Universe.frequency
    • Universe.excitation
    • Universe.basis_set
    • Universe.overlap
    • Universe.basis_functions
    • Universe.field
    • Universe.current_momatrix
    • Universe.current_basis_set_order
    • Universe.periodic
    • Universe.orthorhombic
    • Universe.from_cclib()
    • Universe.compute_frame()
    • Universe.compute_unit_atom()
    • Universe.compute_visual_atom()
    • Universe.compute_atom_two()
    • Universe.compute_bonds()
    • Universe.compute_bond_count()
    • Universe.compute_molecule()
    • Universe.compute_molecule_com()
    • Universe.compute_atom_count()
    • Universe.compute_molecule_count()
    • Universe.compute_basis_dims()
    • Universe.compute_basis_functions()
    • Universe.compute_uncontracted_basis_set_order()
    • Universe.enumerate_shells()
    • Universe.add_field()
    • Universe.add_molecular_orbitals()
    • Universe.write_cube()
    • Universe.atom
    • Universe.atom_two
    • Universe.basis_dims
    • Universe.basis_functions
    • Universe.basis_set
    • Universe.basis_set_order
    • Universe.cart_basis_set_order
    • Universe.cart_momatrix
    • Universe.contribution
    • Universe.density
    • Universe.excitation
    • Universe.field
    • Universe.frame
    • Universe.frequency
    • Universe.molecule
    • Universe.molecule_two
    • Universe.momatrix
    • Universe.multipole
    • Universe.orbital
    • Universe.overlap
    • Universe.projected_atom
    • Universe.sphr_basis_set_order
    • Universe.sphr_momatrix
    • Universe.tensor
    • Universe.uncontracted_basis_set_order
    • Universe.unit_atom
    • Universe.visual_atom
  • concat()
  • basis_function_contributions()