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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.euclidean_distance
    - quemb.molbe.autofrag.graphgen
    - quemb.molbe.autofrag.AutogenArgs
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      - quemb.molbe.autofrag.AutogenArgs.__init__
    - quemb.molbe.autofrag.FragPart
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      - quemb.molbe.autofrag.FragPart.__init__
    - quemb.molbe.autofrag.FragmentMap
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    - quemb.molbe.autofrag.GraphGenArgs
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      - quemb.molbe.autofrag.GraphGenArgs.__init__
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    - quemb.molbe.chemfrag.chemgen
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      - quemb.molbe.chemfrag.ChemGenArgs.__init__
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      - quemb.molbe.lo.MixinLocalize.__init__
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    - quemb.molbe.solver.be_func
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    - quemb.molbe.sparse_2el_integral.gauss_sum
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      - quemb.molbe.sparse_2el_integral.TwoElIntegral.__init__
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    - quemb.molbe.ube.initialize_pot
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- quemb.kbe
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  - quemb.kbe.autofrag
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    - quemb.kbe.fragment.fragmentate
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      - quemb.kbe.fragment.FragPart.__init__
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    - quemb.kbe.helper.get_veff
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    - quemb.kbe.lo.get_iao_k
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    - quemb.kbe.lo.get_xovlp_k
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    - quemb.kbe.misc.get_phase
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      - quemb.kbe.misc.storePBE.__init__
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    - quemb.kbe.solver.schmidt_decomp_svd
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quemb.molbe.autofrag.FragmentMap.to_FragPart¶

FragmentMap.to_FragPart(mol, n_BE, frozen_core)¶

Return type:: FragPart

quemb.molbe.autofrag.GraphGenArgs

quemb.molbe.autofrag.FragmentMap.remove_nonnunique_frags

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quemb.molbe.autofrag.FragmentMap.to_FragPart
- FragmentMap.to_FragPart()