qdk_chemistry.plugins.pyscf package

QDK/Chemistry-PySCF Bindings.

qdk_chemistry.plugins.pyscf.load()

Load the Pyscf plugin into QDK/Chemistry.

Submodules

• qdk_chemistry.plugins.pyscf.active_space_avas module
  • PyscfAVAS
    • PyscfAVAS.__init__()
    • PyscfAVAS.name()
  • PyscfAVASSettings
    • PyscfAVASSettings.ao_labels
    • PyscfAVASSettings.canonicalize
    • PyscfAVASSettings.openshell_option
    • PyscfAVASSettings.__init__()
• qdk_chemistry.plugins.pyscf.conversion module
  • basis_to_pyscf_mol()
  • hamiltonian_to_scf()
  • pyscf_mol_to_qdk_basis()
  • structure_to_pyscf_atom_labels()
• qdk_chemistry.plugins.pyscf.coupled_cluster module
  • PyscfCoupledClusterCalculator
    • PyscfCoupledClusterCalculator.__init__()
    • PyscfCoupledClusterCalculator.name()
  • PyscfCoupledClusterSettings
    • PyscfCoupledClusterSettings.verbose
    • PyscfCoupledClusterSettings.max_memory
    • PyscfCoupledClusterSettings.conv_tol
    • PyscfCoupledClusterSettings.conv_tol_norm
    • PyscfCoupledClusterSettings.max_cycle
    • PyscfCoupledClusterSettings.diis_space
    • PyscfCoupledClusterSettings.diis_start_cycle
    • PyscfCoupledClusterSettings.direct
    • PyscfCoupledClusterSettings.async_io
    • PyscfCoupledClusterSettings.incore_complete
    • PyscfCoupledClusterSettings.frozen
    • PyscfCoupledClusterSettings.__init__()
• qdk_chemistry.plugins.pyscf.localization module
  • PyscfLocalizer
    • PyscfLocalizer.__init__()
    • PyscfLocalizer.name()
  • PyscfLocalizerSettings
    • PyscfLocalizerSettings.method
    • PyscfLocalizerSettings.population_method
    • PyscfLocalizerSettings.occupation_threshold
    • PyscfLocalizerSettings.__init__()
• qdk_chemistry.plugins.pyscf.mcscf module
  • PyscfMcscfCalculator
    • PyscfMcscfCalculator.__init__()
    • PyscfMcscfCalculator.name()
  • PyscfMcscfSettings
    • PyscfMcscfSettings.__init__()
• qdk_chemistry.plugins.pyscf.scf_solver module
  • PyscfScfSettings
    • PyscfScfSettings.__init__()
  • PyscfScfSolver
    • PyscfScfSolver.__init__()
    • PyscfScfSolver.name()
• qdk_chemistry.plugins.pyscf.stability module
  • PyscfStabilityChecker
    • PyscfStabilityChecker.__init__()
    • PyscfStabilityChecker.name()
  • PyscfStabilitySettings
    • PyscfStabilitySettings.__init__()