tangelo.problem_decomposition package

Subpackages

• tangelo.problem_decomposition.dmet package
  • Submodules
  • tangelo.problem_decomposition.dmet.dmet_problem_decomposition module
    • DMETProblemDecomposition
      • DMETProblemDecomposition.molecule
      • DMETProblemDecomposition.electron_localization
      • DMETProblemDecomposition.fragment_atoms
      • DMETProblemDecomposition.fragment_solvers
      • DMETProblemDecomposition.fragment_frozen_orbitals
      • DMETProblemDecomposition.optimizer
      • DMETProblemDecomposition.initial_chemical_potential
      • DMETProblemDecomposition.solvers_options
      • DMETProblemDecomposition.virtual_orbital_threshold
      • DMETProblemDecomposition.verbose
      • DMETProblemDecomposition.build()
      • DMETProblemDecomposition.energy_error_bars()
      • DMETProblemDecomposition.get_resources()
      • DMETProblemDecomposition.quantum_fragments_data
      • DMETProblemDecomposition.simulate()
    • Localization
      • Localization.iao
      • Localization.meta_lowdin
      • Localization.nao
  • tangelo.problem_decomposition.dmet.fragment module
    • SecondQuantizedDMETFragment
      • SecondQuantizedDMETFragment.basis
      • SecondQuantizedDMETFragment.fermionic_hamiltonian
      • SecondQuantizedDMETFragment.fock
      • SecondQuantizedDMETFragment.fock_frag_copy
      • SecondQuantizedDMETFragment.frozen_mos
      • SecondQuantizedDMETFragment.frozen_orbitals
      • SecondQuantizedDMETFragment.mean_field
      • SecondQuantizedDMETFragment.molecule
      • SecondQuantizedDMETFragment.n_active_electrons
      • SecondQuantizedDMETFragment.n_active_mos
      • SecondQuantizedDMETFragment.n_active_sos
      • SecondQuantizedDMETFragment.one_ele
      • SecondQuantizedDMETFragment.q
      • SecondQuantizedDMETFragment.spin
      • SecondQuantizedDMETFragment.t_list
      • SecondQuantizedDMETFragment.to_pyscf()
      • SecondQuantizedDMETFragment.two_ele
      • SecondQuantizedDMETFragment.uhf
  • Module contents
• tangelo.problem_decomposition.electron_localization package
  • Submodules
  • tangelo.problem_decomposition.electron_localization.iao_localization module
    • iao_localization()
  • tangelo.problem_decomposition.electron_localization.meta_lowdin_localization module
    • meta_lowdin_localization()
  • tangelo.problem_decomposition.electron_localization.nao_localization module
    • nao_localization()
  • Module contents
• tangelo.problem_decomposition.incremental package
  • Submodules
  • tangelo.problem_decomposition.incremental.incremental_helper module
    • MethodOfIncrementsHelper
      • MethodOfIncrementsHelper.e_tot
      • MethodOfIncrementsHelper.e_corr
      • MethodOfIncrementsHelper.e_mf
      • MethodOfIncrementsHelper.frag_info
      • MethodOfIncrementsHelper.compute_fermionoperator()
      • MethodOfIncrementsHelper.frag_info_flattened
      • MethodOfIncrementsHelper.fragment_ids
      • MethodOfIncrementsHelper.mi_summation()
      • MethodOfIncrementsHelper.n_electrons_spinorbs()
      • MethodOfIncrementsHelper.read_mi_info()
      • MethodOfIncrementsHelper.retrieve_mo_coeff()
      • MethodOfIncrementsHelper.to_dataframe
  • Module contents
• tangelo.problem_decomposition.oniom package
  • Submodules
  • tangelo.problem_decomposition.oniom.oniom_problem_decomposition module
    • ONIOMProblemDecomposition
      • ONIOMProblemDecomposition.distribute_atoms()
      • ONIOMProblemDecomposition.get_resources()
      • ONIOMProblemDecomposition.simulate()
  • Module contents
• tangelo.problem_decomposition.qmmm package
  • Submodules
  • tangelo.problem_decomposition.qmmm.qmmm_problem_decomposition module
    • QMMMProblemDecomposition
      • QMMMProblemDecomposition.distribute_atoms()
      • QMMMProblemDecomposition.get_resources()
      • QMMMProblemDecomposition.simulate()
  • Module contents

Submodules

tangelo.problem_decomposition.problem_decomposition module

class tangelo.problem_decomposition.problem_decomposition.ProblemDecomposition

Bases: ABC

abstract simulate(molecule, fragment_atoms, mean_field=None)

Module contents