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Installation
API reference
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- quemb.shared
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  - quemb.shared.be_parallel
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  - quemb.shared.config
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    - quemb.shared.config.dump_settings
    - quemb.shared.config.Settings
      Toggle navigation of quemb.shared.config.Settings
      - quemb.shared.config.Settings.__init__
  - quemb.shared.external
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    - quemb.shared.external.ccsd_rdm
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    - quemb.shared.external.cphf_utils
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    - quemb.shared.external.cpmp2_utils
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    - quemb.shared.external.jac_utils
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    - quemb.shared.external.lo_helper
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    - quemb.shared.external.optqn
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    - quemb.shared.external.uccsd_eri
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    - quemb.shared.external.unrestricted_utils
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  - quemb.shared.helper
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  - quemb.shared.io
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    - quemb.shared.io.write_cube
  - quemb.shared.manage_scratch
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    - quemb.shared.manage_scratch.WorkDir
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  - quemb.shared.numba_helpers
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    - quemb.shared.numba_helpers.extend_with
    - quemb.shared.numba_helpers.merge_dictionaries
    - quemb.shared.numba_helpers.to_numba_dict
    - quemb.shared.numba_helpers.PreIncr
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      - quemb.shared.numba_helpers.PreIncr.__init__
      - quemb.shared.numba_helpers.PreIncr.incr
    - quemb.shared.numba_helpers.SortedIntSet
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  - quemb.shared.opt
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    - quemb.shared.opt.BEOPT
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  - quemb.shared.solver
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    - quemb.shared.solver.be_func
    - quemb.shared.solver.be_func_u
    - quemb.shared.solver.solve_block2
    - quemb.shared.solver.solve_ccsd
    - quemb.shared.solver.solve_error
    - quemb.shared.solver.solve_mp2
    - quemb.shared.solver.solve_uccsd
    - quemb.shared.solver.DMRG_ArgsUser
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      - quemb.shared.solver.DMRG_ArgsUser.__init__
    - quemb.shared.solver.SHCI_ArgsUser
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      - quemb.shared.solver.SHCI_ArgsUser.__init__
    - quemb.shared.solver.UserSolverArgs
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      - quemb.shared.solver.UserSolverArgs.__init__
  - quemb.shared.typing
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- quemb.molbe
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  - quemb.molbe.autofrag
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    - quemb.molbe.autofrag.autogen
    - quemb.molbe.autofrag.AutogenArgs
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      - quemb.molbe.autofrag.AutogenArgs.__init__
    - quemb.molbe.autofrag.FragPart
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  - quemb.molbe.chemfrag
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    - quemb.molbe.chemfrag.chemgen
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    - quemb.molbe.chemfrag.ChemGenArgs
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      - quemb.molbe.chemfrag.ChemGenArgs.__init__
    - quemb.molbe.chemfrag.Fragmented
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    - quemb.molbe.chemfrag.PurelyStructureFragmented
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  - quemb.molbe.eri_onthefly
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    - quemb.molbe.eri_onthefly.integral_direct_DF
  - quemb.molbe.eri_sparse_DF
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  - quemb.molbe.fragment
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    - quemb.molbe.fragment.fragmentate
  - quemb.molbe.graphfrag
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    - quemb.molbe.graphfrag.graphgen
    - quemb.molbe.graphfrag.GraphGenArgs
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      - quemb.molbe.graphfrag.GraphGenArgs.__init__
    - quemb.molbe.graphfrag.GraphGenUtility
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  - quemb.molbe.helper
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  - quemb.molbe.lo
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  - quemb.molbe.mbe
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    - quemb.molbe.mbe.IntTransforms
    - quemb.molbe.mbe.initialize_pot
    - quemb.molbe.mbe.BE
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    - quemb.molbe.mbe.storeBE
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      - quemb.molbe.mbe.storeBE.__init__
  - quemb.molbe.mf_interfaces
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    - quemb.molbe.mf_interfaces.main
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    - quemb.molbe.mf_interfaces.orca_interface
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      - quemb.molbe.mf_interfaces.orca_interface.get_mf_orca
      - quemb.molbe.mf_interfaces.orca_interface.get_orca_basis
      - quemb.molbe.mf_interfaces.orca_interface.OrcaArgs
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        quemb.molbe.mf_interfaces.orca_interface.OrcaArgs.__init__
    - quemb.molbe.mf_interfaces.pyscf_interface
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      - quemb.molbe.mf_interfaces.pyscf_interface.create_mf
      - quemb.molbe.mf_interfaces.pyscf_interface.get_mf_pyscf
  - quemb.molbe.misc
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  - quemb.molbe.pfrag
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    - quemb.molbe.pfrag.schmidt_decomposition
    - quemb.molbe.pfrag.union_of_frag_MOs_and_index
    - quemb.molbe.pfrag.Frags
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  - quemb.molbe.ube
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    - quemb.molbe.ube.initialize_pot
    - quemb.molbe.ube.UBE
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- quemb.kbe
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  - quemb.kbe.autofrag
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    - quemb.kbe.autofrag.add_check_k
    - quemb.kbe.autofrag.autogen
    - quemb.kbe.autofrag.be_reduce
    - quemb.kbe.autofrag.kfrag_func
    - quemb.kbe.autofrag.nearestof2coord
    - quemb.kbe.autofrag.sidefunc
    - quemb.kbe.autofrag.surround
    - quemb.kbe.autofrag.warn_large_fragment
    - quemb.kbe.autofrag.AutogenArgs
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      - quemb.kbe.autofrag.AutogenArgs.__init__
  - quemb.kbe.fragment
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    - quemb.kbe.fragment.fragmentate
    - quemb.kbe.fragment.FragPart
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  - quemb.kbe.helper
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    - quemb.kbe.helper.get_veff
  - quemb.kbe.lo
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    - quemb.kbe.lo.get_iao_k
    - quemb.kbe.lo.get_pao_k
    - quemb.kbe.lo.get_pao_native_k
    - quemb.kbe.lo.get_xovlp_k
    - quemb.kbe.lo.remove_core_mo_k
    - quemb.kbe.lo.KMF
      Toggle navigation of quemb.kbe.lo.KMF
      - quemb.kbe.lo.KMF.__init__
    - quemb.kbe.lo.Mixin_k_Localize
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      - quemb.kbe.lo.Mixin_k_Localize.__init__
      - quemb.kbe.lo.Mixin_k_Localize.localize
  - quemb.kbe.misc
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    - quemb.kbe.misc.get_phase
    - quemb.kbe.misc.get_phase1
    - quemb.kbe.misc.print_energy
    - quemb.kbe.misc.sgeom
    - quemb.kbe.misc.storePBE
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      - quemb.kbe.misc.storePBE.__init__
  - quemb.kbe.pbe
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  - quemb.kbe.pfrag
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    - quemb.kbe.pfrag.Frags
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  - quemb.kbe.solver
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    - quemb.kbe.solver.schmidt_decomp_svd

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main

quemb.shared.numba_helpers.SortedIntSet.init¶

SortedIntSet.__init__()¶

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quemb.shared.numba_helpers.SortedIntSet.__init__
- SortedIntSet.__init__()

quemb.shared.numba_helpers.SortedIntSet.__init__¶

quemb.shared.numba_helpers.SortedIntSet.init¶