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QuEmb documentation

Installation
API reference
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- quemb.molbe
  Toggle navigation of quemb.molbe
  - quemb.molbe.autofrag
    Toggle navigation of quemb.molbe.autofrag
    - quemb.molbe.autofrag.autogen
    - quemb.molbe.autofrag.euclidean_distance
    - quemb.molbe.autofrag.graphgen
    - quemb.molbe.autofrag.AutogenArgs
      Toggle navigation of quemb.molbe.autofrag.AutogenArgs
      - quemb.molbe.autofrag.AutogenArgs.__init__
    - quemb.molbe.autofrag.FragPart
      Toggle navigation of quemb.molbe.autofrag.FragPart
    - quemb.molbe.autofrag.FragmentMap
      Toggle navigation of quemb.molbe.autofrag.FragmentMap
    - quemb.molbe.autofrag.GraphGenArgs
      Toggle navigation of quemb.molbe.autofrag.GraphGenArgs
      - quemb.molbe.autofrag.GraphGenArgs.__init__
  - quemb.molbe.be_parallel
    Toggle navigation of quemb.molbe.be_parallel
  - quemb.molbe.chemfrag
    Toggle navigation of quemb.molbe.chemfrag
    - quemb.molbe.chemfrag.chemgen
    - quemb.molbe.chemfrag.restrict_keys
    - quemb.molbe.chemfrag.BondConnectivity
      Toggle navigation of quemb.molbe.chemfrag.BondConnectivity
    - quemb.molbe.chemfrag.ChemGenArgs
      Toggle navigation of quemb.molbe.chemfrag.ChemGenArgs
      - quemb.molbe.chemfrag.ChemGenArgs.__init__
    - quemb.molbe.chemfrag.Fragmented
      Toggle navigation of quemb.molbe.chemfrag.Fragmented
    - quemb.molbe.chemfrag.PurelyStructureFragmented
      Toggle navigation of quemb.molbe.chemfrag.PurelyStructureFragmented
  - quemb.molbe.eri_onthefly
    Toggle navigation of quemb.molbe.eri_onthefly
    - quemb.molbe.eri_onthefly.integral_direct_DF
  - quemb.molbe.eri_sparse_DF
    Toggle navigation of quemb.molbe.eri_sparse_DF
    - quemb.molbe.eri_sparse_DF.account_for_symmetry
    - quemb.molbe.eri_sparse_DF.conversions_AO_shell
    - quemb.molbe.eri_sparse_DF.find_screening_radius
    - quemb.molbe.eri_sparse_DF.get_AO_MO_pair_with_offset
    - quemb.molbe.eri_sparse_DF.get_atom_per_AO
    - quemb.molbe.eri_sparse_DF.get_atom_per_MO
    - quemb.molbe.eri_sparse_DF.get_blocks
    - quemb.molbe.eri_sparse_DF.get_complement
    - quemb.molbe.eri_sparse_DF.get_dense_integrals
    - quemb.molbe.eri_sparse_DF.get_fragment_ints3c2e
    - quemb.molbe.eri_sparse_DF.get_orbs_per_atom
    - quemb.molbe.eri_sparse_DF.get_orbs_reachable_by_atom
    - quemb.molbe.eri_sparse_DF.get_orbs_reachable_by_orb
    - quemb.molbe.eri_sparse_DF.get_reachable
    - quemb.molbe.eri_sparse_DF.get_sparse_D_ints_and_coeffs
    - quemb.molbe.eri_sparse_DF.get_sparse_ints_3c2e
    - quemb.molbe.eri_sparse_DF.identify_contiguous_blocks
    - quemb.molbe.eri_sparse_DF.to_numba_input
    - quemb.molbe.eri_sparse_DF.transform_sparse_DF_integral
    - quemb.molbe.eri_sparse_DF.traverse_nonzero
    - quemb.molbe.eri_sparse_DF.write_eris
    - quemb.molbe.eri_sparse_DF.MutableSemiSparse3DTensor
      Toggle navigation of quemb.molbe.eri_sparse_DF.MutableSemiSparse3DTensor
      - quemb.molbe.eri_sparse_DF.MutableSemiSparse3DTensor.__init__
      - quemb.molbe.eri_sparse_DF.MutableSemiSparse3DTensor.to_dense
    - quemb.molbe.eri_sparse_DF.SemiSparse3DTensor
      Toggle navigation of quemb.molbe.eri_sparse_DF.SemiSparse3DTensor
      - quemb.molbe.eri_sparse_DF.SemiSparse3DTensor.__init__
      - quemb.molbe.eri_sparse_DF.SemiSparse3DTensor.to_dense
    - quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor
      Toggle navigation of quemb.molbe.eri_sparse_DF.SemiSparseSym3DTensor
    - quemb.molbe.eri_sparse_DF.SparseInt2
      Toggle navigation of quemb.molbe.eri_sparse_DF.SparseInt2
      - quemb.molbe.eri_sparse_DF.SparseInt2.__init__
      - quemb.molbe.eri_sparse_DF.SparseInt2.idx
  - quemb.molbe.fragment
    Toggle navigation of quemb.molbe.fragment
    - quemb.molbe.fragment.fragmentate
  - quemb.molbe.helper
    Toggle navigation of quemb.molbe.helper
  - quemb.molbe.lo
    Toggle navigation of quemb.molbe.lo
    - quemb.molbe.lo.get_iao
    - quemb.molbe.lo.get_loc
    - quemb.molbe.lo.get_pao
    - quemb.molbe.lo.get_xovlp
    - quemb.molbe.lo.remove_core_mo
    - quemb.molbe.lo.MixinLocalize
      Toggle navigation of quemb.molbe.lo.MixinLocalize
      - quemb.molbe.lo.MixinLocalize.__init__
      - quemb.molbe.lo.MixinLocalize.localize
  - quemb.molbe.mbe
    Toggle navigation of quemb.molbe.mbe
    - quemb.molbe.mbe.initialize_pot
    - quemb.molbe.mbe.BE
      Toggle navigation of quemb.molbe.mbe.BE
    - quemb.molbe.mbe.storeBE
      Toggle navigation of quemb.molbe.mbe.storeBE
      - quemb.molbe.mbe.storeBE.__init__
  - quemb.molbe.misc
    Toggle navigation of quemb.molbe.misc
  - quemb.molbe.opt
    Toggle navigation of quemb.molbe.opt
    - quemb.molbe.opt.BEOPT
      Toggle navigation of quemb.molbe.opt.BEOPT
  - quemb.molbe.pfrag
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    - quemb.molbe.pfrag.schmidt_decomposition
    - quemb.molbe.pfrag.Frags
      Toggle navigation of quemb.molbe.pfrag.Frags
  - quemb.molbe.solver
    Toggle navigation of quemb.molbe.solver
    - quemb.molbe.solver.be_func
    - quemb.molbe.solver.be_func_u
    - quemb.molbe.solver.solve_block2
    - quemb.molbe.solver.solve_ccsd
    - quemb.molbe.solver.solve_error
    - quemb.molbe.solver.solve_mp2
    - quemb.molbe.solver.solve_uccsd
    - quemb.molbe.solver.DMRG_ArgsUser
      Toggle navigation of quemb.molbe.solver.DMRG_ArgsUser
      - quemb.molbe.solver.DMRG_ArgsUser.__init__
    - quemb.molbe.solver.SHCI_ArgsUser
      Toggle navigation of quemb.molbe.solver.SHCI_ArgsUser
      - quemb.molbe.solver.SHCI_ArgsUser.__init__
    - quemb.molbe.solver.UserSolverArgs
      Toggle navigation of quemb.molbe.solver.UserSolverArgs
      - quemb.molbe.solver.UserSolverArgs.__init__
  - quemb.molbe.ube
    Toggle navigation of quemb.molbe.ube
    - quemb.molbe.ube.initialize_pot
    - quemb.molbe.ube.UBE
      Toggle navigation of quemb.molbe.ube.UBE
- quemb.kbe
  Toggle navigation of quemb.kbe
  - quemb.kbe.autofrag
    Toggle navigation of quemb.kbe.autofrag
    - 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
      Toggle navigation of quemb.kbe.autofrag.AutogenArgs
      - quemb.kbe.autofrag.AutogenArgs.__init__
  - quemb.kbe.fragment
    Toggle navigation of quemb.kbe.fragment
    - quemb.kbe.fragment.fragmentate
    - quemb.kbe.fragment.FragPart
      Toggle navigation of quemb.kbe.fragment.FragPart
  - quemb.kbe.helper
    Toggle navigation of quemb.kbe.helper
    - quemb.kbe.helper.get_veff
  - quemb.kbe.lo
    Toggle navigation of quemb.kbe.lo
    - 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
      Toggle navigation of quemb.kbe.lo.Mixin_k_Localize
      - quemb.kbe.lo.Mixin_k_Localize.__init__
      - quemb.kbe.lo.Mixin_k_Localize.localize
  - quemb.kbe.misc
    Toggle navigation of quemb.kbe.misc
    - quemb.kbe.misc.get_phase
    - quemb.kbe.misc.get_phase1
    - quemb.kbe.misc.print_energy
    - quemb.kbe.misc.sgeom
    - quemb.kbe.misc.storePBE
      Toggle navigation of quemb.kbe.misc.storePBE
      - quemb.kbe.misc.storePBE.__init__
  - quemb.kbe.pbe
    Toggle navigation of quemb.kbe.pbe
  - quemb.kbe.pfrag
    Toggle navigation of quemb.kbe.pfrag
    - quemb.kbe.pfrag.Frags
      Toggle navigation of quemb.kbe.pfrag.Frags
  - quemb.kbe.solver
    Toggle navigation of quemb.kbe.solver
    - quemb.kbe.solver.schmidt_decomp_svd
- quemb.shared
  Toggle navigation of quemb.shared
  - quemb.shared.config
    Toggle navigation of quemb.shared.config
    - quemb.shared.config.dump_settings
    - quemb.shared.config.Settings
      Toggle navigation of quemb.shared.config.Settings
      - quemb.shared.config.Settings.__init__
  - quemb.shared.external
    Toggle navigation of quemb.shared.external
    - quemb.shared.external.ccsd_rdm
      Toggle navigation of quemb.shared.external.ccsd_rdm
    - quemb.shared.external.cphf_utils
      Toggle navigation of quemb.shared.external.cphf_utils
    - quemb.shared.external.cpmp2_utils
      Toggle navigation of quemb.shared.external.cpmp2_utils
    - quemb.shared.external.jac_utils
      Toggle navigation of quemb.shared.external.jac_utils
    - quemb.shared.external.lo_helper
      Toggle navigation of quemb.shared.external.lo_helper
    - quemb.shared.external.optqn
      Toggle navigation of quemb.shared.external.optqn
    - quemb.shared.external.uccsd_eri
      Toggle navigation of quemb.shared.external.uccsd_eri
    - quemb.shared.external.unrestricted_utils
      Toggle navigation of quemb.shared.external.unrestricted_utils
  - quemb.shared.helper
    Toggle navigation of quemb.shared.helper
  - quemb.shared.io
    Toggle navigation of quemb.shared.io
    - quemb.shared.io.write_cube
  - quemb.shared.manage_scratch
    Toggle navigation of quemb.shared.manage_scratch
    - quemb.shared.manage_scratch.WorkDir
      Toggle navigation of quemb.shared.manage_scratch.WorkDir
  - quemb.shared.numba_helpers
    Toggle navigation of quemb.shared.numba_helpers
    - quemb.shared.numba_helpers.extend_with
    - quemb.shared.numba_helpers.merge_dictionaries
    - quemb.shared.numba_helpers.to_numba_dict
    - quemb.shared.numba_helpers.PreIncr
      Toggle navigation of quemb.shared.numba_helpers.PreIncr
      - quemb.shared.numba_helpers.PreIncr.__init__
      - quemb.shared.numba_helpers.PreIncr.incr
    - quemb.shared.numba_helpers.SortedIntSet
      Toggle navigation of quemb.shared.numba_helpers.SortedIntSet
  - quemb.shared.typing
    Toggle navigation of quemb.shared.typing

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quemb.kbe.fragment.FragPart.to_Frags¶

FragPart.to_Frags(I, eri_file, unitcell_nkpt)¶

Return type:: Frags

quemb.kbe.helper

quemb.kbe.fragment.FragPart.all_centers_are_origins

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quemb.kbe.fragment.FragPart.to_Frags
- FragPart.to_Frags()