atomdb package

Subpackages

• atomdb.datasets package
  • Subpackages
    • atomdb.datasets.gaussian package
      • Submodules
      • Module contents
    • atomdb.datasets.hci_augccpwcvqz package
      • Submodules
      • Module contents
    • atomdb.datasets.nist package
      • Submodules
      • Module contents
    • atomdb.datasets.numeric package
      • Submodules
      • Module contents
    • atomdb.datasets.slater package
      • Submodules
      • Module contents
    • atomdb.datasets.uhf_augccpvdz package
      • Submodules
      • Module contents
  • Module contents

Submodules

• atomdb.periodic module
  • setup_element()
  • read_csv()
  • get_data()
  • get_info()
  • indent_lines()
  • make_property()
  • Element
    • Element.atnum
    • Element.symbol
    • Element.name
    • Element.group
    • Element.period
    • Element.mult
    • Element.cov_radius
    • Element.vdw_radius
    • Element.at_radius
    • Element.eneg
    • Element.pold
    • Element.c6
    • Element.mass
    • Element.at_radius
    • Element.atnum
    • Element.c6
    • Element.cov_radius
    • Element.eneg
    • Element.group
    • Element.mass
    • Element.mult
    • Element.name
    • Element.period
    • Element.pold
    • Element.symbol
    • Element.vdw_radius
  • element_number()
  • element_symbol()
  • element_name()
• atomdb.promolecule module
  • Promolecule
    • Promolecule.atoms
    • Promolecule.coords
    • Promolecule.coeffs
    • Promolecule.density()
    • Promolecule.ked()
    • Promolecule.energy()
    • Promolecule.mass()
    • Promolecule.ip()
    • Promolecule.mu()
    • Promolecule.eta()
    • Promolecule.density()
    • Promolecule.ked()
    • Promolecule.nelec()
    • Promolecule.charge()
    • Promolecule.energy()
    • Promolecule.mass()
    • Promolecule.nspin()
    • Promolecule.mult()
    • Promolecule.ip()
    • Promolecule.mu()
    • Promolecule.eta()
    • Promolecule.gradient()
    • Promolecule.hessian()
    • Promolecule.laplacian()
  • make_promolecule()
• atomdb.species module
  • default_required()
  • default_vector()
  • default_matrix()
  • scalar()
  • spline()
  • DensitySpline
  • JSONEncoder
    • JSONEncoder.default()
    • JSONEncoder.encode()
    • JSONEncoder.item_separator
    • JSONEncoder.iterencode()
    • JSONEncoder.key_separator
  • SpeciesData
    • SpeciesData.elem
    • SpeciesData.atnum
    • SpeciesData.nelec
    • SpeciesData.nspin
    • SpeciesData.nexc
    • SpeciesData.atmass
    • SpeciesData.cov_radius
    • SpeciesData.vdw_radius
    • SpeciesData.at_radius
    • SpeciesData.polarizability
    • SpeciesData.dispersion
    • SpeciesData.energy
    • SpeciesData.ip
    • SpeciesData.mu
    • SpeciesData.eta
    • SpeciesData.obasis_name
    • SpeciesData.rs
    • SpeciesData.mo_energy_a
    • SpeciesData.mo_energy_b
    • SpeciesData.mo_occs_a
    • SpeciesData.mo_occs_b
    • SpeciesData.mo_dens_a
    • SpeciesData.mo_dens_b
    • SpeciesData.dens_tot
    • SpeciesData.mo_d_dens_a
    • SpeciesData.mo_d_dens_b
    • SpeciesData.d_dens_tot
    • SpeciesData.mo_dd_dens_a
    • SpeciesData.mo_dd_dens_b
    • SpeciesData.dd_dens_tot
    • SpeciesData.mo_ked_a
    • SpeciesData.mo_ked_b
    • SpeciesData.ked_tot
  • Species
    • Species.get_docstring()
    • Species.to_dict()
    • Species.to_json()
    • Species.dataset
    • Species.charge
    • Species.nspin
    • Species.mult
    • Species.spinpol
    • Species.elem
    • Species.obasis_name
    • Species.atnum
    • Species.nelec
    • Species.atmass
    • Species.cov_radius
    • Species.vdw_radius
    • Species.at_radius
    • Species.polarizability
    • Species.dispersion_c6
    • Species.nexc
    • Species.energy
    • Species.ip
    • Species.mu
    • Species.eta
    • Species.dens_func()
    • Species.d_dens_func()
    • Species.dd_dens_func()
    • Species.ked_func()
  • compile()
  • dump()
  • load()
  • datafile()
  • raw_datafile()
• atomdb.utils module
  • DEFAULT_DATASET
  • DEFAULT_DATAPATH
  • DEFAULT_REMOTE
  • MODULE_DATAPATH
  • HDF5_NIST_FILE
  • MULT_TABLE_CSV
  • ANGSTROM
  • AMU
  • CMINV
  • EV
  • NEWLINE
  • make_mult_dict()
  • MULTIPLICITIES
  • generate_mult_csv()
• atomdb.version module
  • version

Module contents

AtomDB, a database of atomic and ionic properties.