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QuEmb documentation

Installation
API reference
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- quemb.molbe
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  - quemb.molbe.autofrag
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    - quemb.molbe.autofrag.autogen
    - quemb.molbe.autofrag.chemgen
    - quemb.molbe.autofrag.euclidean_distance
    - quemb.molbe.autofrag.graphgen
    - quemb.molbe.autofrag.ChemGenArgs
      Toggle navigation of quemb.molbe.autofrag.ChemGenArgs
      - quemb.molbe.autofrag.ChemGenArgs.__init__
    - quemb.molbe.autofrag.FragmentMap
      Toggle navigation of quemb.molbe.autofrag.FragmentMap
      - quemb.molbe.autofrag.FragmentMap.__init__
      - quemb.molbe.autofrag.FragmentMap.remove_nonnunique_frags
  - quemb.molbe.be_parallel
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  - quemb.molbe.chemfrag
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    - quemb.molbe.chemfrag.restrict_keys
    - quemb.molbe.chemfrag.union_of_seqs
    - quemb.molbe.chemfrag.AutogenOutput
      Toggle navigation of quemb.molbe.chemfrag.AutogenOutput
      - quemb.molbe.chemfrag.AutogenOutput.__init__
    - quemb.molbe.chemfrag.BondConnectivity
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    - quemb.molbe.chemfrag.Fragmented
      Toggle navigation of quemb.molbe.chemfrag.Fragmented
    - 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.fragment
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    - quemb.molbe.fragment.fragpart
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  - quemb.molbe.helper
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  - quemb.molbe.lchain
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    - quemb.molbe.lchain.chain
  - quemb.molbe.lo
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    - quemb.molbe.lo.cano_orth
    - quemb.molbe.lo.dot_gen
    - quemb.molbe.lo.get_cano_orth_mat
    - quemb.molbe.lo.get_iao
    - quemb.molbe.lo.get_loc
    - quemb.molbe.lo.get_pao
    - quemb.molbe.lo.get_pao_native
    - quemb.molbe.lo.get_symm_orth_mat
    - quemb.molbe.lo.get_xovlp
    - quemb.molbe.lo.remove_core_mo
    - quemb.molbe.lo.symm_orth
    - quemb.molbe.lo.MixinLocalize
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      - quemb.molbe.lo.MixinLocalize.__init__
      - quemb.molbe.lo.MixinLocalize.localize
  - quemb.molbe.mbe
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    - 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.misc
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  - quemb.molbe.opt
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    - quemb.molbe.opt.BEOPT
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  - 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
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    - 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.sparse_2el_integral
    Toggle navigation of quemb.molbe.sparse_2el_integral
    - quemb.molbe.sparse_2el_integral.gauss_sum
    - quemb.molbe.sparse_2el_integral.to_numba_dict
    - quemb.molbe.sparse_2el_integral.TwoElIntegral
      Toggle navigation of quemb.molbe.sparse_2el_integral.TwoElIntegral
      - quemb.molbe.sparse_2el_integral.TwoElIntegral.__init__
      - quemb.molbe.sparse_2el_integral.TwoElIntegral.compound
  - 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.chain
    Toggle navigation of quemb.kbe.chain
    - quemb.kbe.chain.findH
    - quemb.kbe.chain.polychain
  - quemb.kbe.fragment
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    - quemb.kbe.fragment.fragpart
      Toggle navigation of quemb.kbe.fragment.fragpart
      - quemb.kbe.fragment.fragpart.__init__
      - quemb.kbe.fragment.fragpart.polychain
  - 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.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.lo_k
    Toggle navigation of quemb.kbe.lo_k
  - 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
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    - 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
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  - quemb.shared.config
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    - quemb.shared.config.dump_settings
    - quemb.shared.config.Settings
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      - 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.helper.add_docstring
    - quemb.shared.helper.add_init_docstring
    - quemb.shared.helper.copy_docstring
    - quemb.shared.helper.delete_multiple_files
    - quemb.shared.helper.ncore_
    - quemb.shared.helper.unused
    - quemb.shared.helper.Timer
      Toggle navigation of quemb.shared.helper.Timer
  - quemb.shared.io
    Toggle navigation of quemb.shared.io
    - quemb.shared.io.write_cube
  - quemb.shared.manage_scratch
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    - quemb.shared.manage_scratch.WorkDir
      Toggle navigation of quemb.shared.manage_scratch.WorkDir
  - quemb.shared.typing
    Toggle navigation of quemb.shared.typing

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quemb.molbe.opt¶

Classes

BEOPT(pot, Fobjs, Nocc, enuc, scratch_dir[, ...])

Perform BE optimization.

quemb.molbe.opt.BEOPT

quemb.molbe.misc.ube2fcidump

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