Hide navigation sidebar

Hide table of contents sidebar

Skip to content

Toggle site navigation sidebar

QuEmb documentation

Toggle table of contents sidebar

QuEmb documentation

Installation
API reference
Toggle navigation of API reference
- 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.FragPart.__init__
    - 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.union_of_seqs
    - 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.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
    Toggle navigation of quemb.molbe.pfrag
    - 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.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.fragment
    Toggle navigation of quemb.kbe.fragment
    - quemb.kbe.fragment.fragmentate
    - quemb.kbe.fragment.FragPart
      Toggle navigation of quemb.kbe.fragment.FragPart
      - quemb.kbe.fragment.FragPart.__init__
  - 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.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
    Toggle navigation of quemb.shared.manage_scratch
    - quemb.shared.manage_scratch.WorkDir
      Toggle navigation of quemb.shared.manage_scratch.WorkDir
  - quemb.shared.typing
    Toggle navigation of quemb.shared.typing

Branches

main

Tags

Toggle table of contents sidebar

quemb.molbe.fragment¶

Functions

fragmentate(mol, *[, frag_type, ...])

Fragment/partitioning definition

quemb.molbe.fragment.fragmentate

quemb.molbe.eri_onthefly.integral_direct_DF

Copyright © 2024, Van Voorhis Group

Made with Sphinx and @pradyunsg's Furo