exatomic.nwchem package

Submodules

• exatomic.nwchem.basis module
  • Basis Set Support
  • cartesian_ordering_function()
  • spherical_ordering_function()
• exatomic.nwchem.editor module
  • NWChem Editor
  • Editor
• exatomic.nwchem.inputs module
  • Input Generator and Parser
  • Input
    • Input.from_universe()
  • tuning_inputs()
• exatomic.nwchem.output module
  • NWChem Output
  • OutMeta
    • OutMeta.atom
    • OutMeta.orbital
    • OutMeta.momatrix
    • OutMeta.basis_set
    • OutMeta.basis_set_order
    • OutMeta.frame
    • OutMeta.roa
    • OutMeta.gradient
    • OutMeta.frequency
  • Output
    • Output.parse_atom()
    • Output.parse_orbital()
    • Output.parse_momatrix()
    • Output.parse_basis_set()
    • Output.parse_basis_set_order()
    • Output.parse_roa()
    • Output.parse_frequency()
    • Output.parse_gradient()
    • Output.parse_frame()
    • Output.atom
    • Output.basis_set
    • Output.basis_set_order
    • Output.frame
    • Output.frequency
    • Output.gradient
    • Output.momatrix
    • Output.orbital
    • Output.roa
  • Ecce
    • Ecce.parse_momatrix()
    • Ecce.parse()
    • Ecce.atom
    • Ecce.basis_set
    • Ecce.basis_set_order
    • Ecce.frame
    • Ecce.frequency
    • Ecce.gradient
    • Ecce.momatrix
    • Ecce.orbital
    • Ecce.roa
  • parse_nwchem()