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