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https://github.com/LCPQ/quantum_package
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66 lines
2.7 KiB
ReStructuredText
66 lines
2.7 KiB
ReStructuredText
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====================
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Orbital_Entanglement
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====================
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`entropy_one_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L35>`_
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entropy_one_orb is the one-orbital von Neumann entropy S(1)_i
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entropy_two_orb is the two-orbital von Neumann entropy S(2)_ij.
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`entropy_two_orb <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L36>`_
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entropy_one_orb is the one-orbital von Neumann entropy S(1)_i
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entropy_two_orb is the two-orbital von Neumann entropy S(2)_ij.
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`mo_inp_bit_list <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L15>`_
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mo_inp_list is the list of the orbitals involved in the entanglement calculation.
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It is taken equal to the list of active orbitals list_act.
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mo_inp_list_rev is a list such that mo_inp_list_rev(mo_inp_list(i))=i.
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`mo_inp_list <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L13>`_
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mo_inp_list is the list of the orbitals involved in the entanglement calculation.
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It is taken equal to the list of active orbitals list_act.
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mo_inp_list_rev is a list such that mo_inp_list_rev(mo_inp_list(i))=i.
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`mo_inp_list_rev <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L14>`_
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mo_inp_list is the list of the orbitals involved in the entanglement calculation.
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It is taken equal to the list of active orbitals list_act.
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mo_inp_list_rev is a list such that mo_inp_list_rev(mo_inp_list(i))=i.
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`mo_inp_num <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L3>`_
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This is the number of orbitals involved in the entanglement calculation.
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It is taken equal to the number of active orbitals n_act_orb.
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`mutinf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/Orbital_Entanglement.irp.f#L330>`_
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mutinf is the mutual information (entanglement), calculated as I_ij=0.5*[S(1)_i+S(1)_j-S(2)_ij]
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see the refence: 10.1016/j.chemphys.2005.10.018
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`pouet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/print_entanglement.irp.f#L1>`_
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Undocumented
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`routine <http://github.com/LCPQ/quantum_package/tree/master/plugins/Orbital_Entanglement/print_entanglement.irp.f#L9>`_
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Undocumented
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