mirror of
https://github.com/LCPQ/quantum_package
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Anthony Scemama
741cd36db2
Conflicts: src/CISD/README.rst src/CISD/SC2.irp.f src/CISD/cisd.irp.f src/Dets/README.rst src/Dets/determinants.irp.f src/Dets/slater_rules.irp.f src/Perturbation/README.rst
234 lines
11 KiB
ReStructuredText
234 lines
11 KiB
ReStructuredText
Needed Modules
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==============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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* `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_
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* `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_
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* `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_
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* `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_
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* `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_
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* `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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* `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_
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* `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_
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* `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_
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* `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_
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* `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_
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* `DensityMatrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix>`_
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Documentation
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=============
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.. Do not edit this section. It was auto-generated from the
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.. NEEDED_MODULES file.
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`coefs_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L105>`_
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the first states of the CIS matrix
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`diag_elements <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L317>`_
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Array of the energy of the CIS determinants ordered in the CIS matrix
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`eigenvalues_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L104>`_
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the first states of the CIS matrix
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`eigenvalues_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L141>`_
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The first states of the CIS matrix dressed by the doubles
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`eigenvalues_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L198>`_
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The first states of the CIS matrix dressed by the doubles and the disconnected triples
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`eigenvectors_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L143>`_
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The first states of the CIS matrix dressed by the doubles
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`eigenvectors_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L200>`_
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The first states of the CIS matrix dressed by the doubles and the disconnected triples
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`h_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L8>`_
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key of the CIS-matrix
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`overlap_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L144>`_
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The first states of the CIS matrix dressed by the doubles
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`overlap_ddt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L201>`_
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The first states of the CIS matrix dressed by the doubles and the disconnected triples
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`psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L3>`_
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key of the CIS-matrix
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`psi_cis_adress <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L7>`_
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key of the CIS-matrix
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`psi_cis_holes <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L4>`_
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key of the CIS-matrix
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`psi_cis_particl <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L5>`_
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key of the CIS-matrix
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`psi_cis_spin <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L6>`_
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key of the CIS-matrix
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`s_2_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L142>`_
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The first states of the CIS matrix dressed by the doubles
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`s_2_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L199>`_
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The first states of the CIS matrix dressed by the doubles and the disconnected triples
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`diag_elements_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L420>`_
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Array of the energy of the CIS determinants sorted by energy and
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Index in the CIS matrix
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`diag_elements_sorted_index <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L421>`_
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Array of the energy of the CIS determinants sorted by energy and
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Index in the CIS matrix
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`diexcitation <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1563>`_
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Undocumented
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`dress_by_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L672>`_
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Undocumented
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`dress_t_con <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1048>`_
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Generating all the Triples and, in the loops, the connected Singles
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`dress_t_discon <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L621>`_
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Calculation of the dressing by the disconnected Triples, via the impossible
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`dress_t_discon_array_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L622>`_
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Calculation of the dressing by the disconnected Triples, via the impossible
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`eigenvalues_dressed_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L451>`_
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The first states of the dressed CIS matrix
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`en2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L142>`_
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Calculation of the EN2 correlation energy (EN2_corr_energy)
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and calculation of the contribution of the disconnected Triples on the
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Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
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`h_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L3>`_
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Calculation of the MP2 correlation energy (MP2_corr_energy)
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and calculation of the contribution of the disconnected Triples on the
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Singles, via the impossible (p_imp, h_imp, hp_imp)
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`h_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L144>`_
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Calculation of the EN2 correlation energy (EN2_corr_energy)
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and calculation of the contribution of the disconnected Triples on the
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Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
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`hp_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L4>`_
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Calculation of the MP2 correlation energy (MP2_corr_energy)
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and calculation of the contribution of the disconnected Triples on the
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Singles, via the impossible (p_imp, h_imp, hp_imp)
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`hp_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L145>`_
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Calculation of the EN2 correlation energy (EN2_corr_energy)
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and calculation of the contribution of the disconnected Triples on the
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Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
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`mp2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1>`_
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Calculation of the MP2 correlation energy (MP2_corr_energy)
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and calculation of the contribution of the disconnected Triples on the
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Singles, via the impossible (p_imp, h_imp, hp_imp)
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`p_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L2>`_
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Calculation of the MP2 correlation energy (MP2_corr_energy)
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and calculation of the contribution of the disconnected Triples on the
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Singles, via the impossible (p_imp, h_imp, hp_imp)
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`p_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L143>`_
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Calculation of the EN2 correlation energy (EN2_corr_energy)
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and calculation of the contribution of the disconnected Triples on the
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Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN)
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`size_psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L407>`_
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Definition of the size of the CIS vector
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`get_dm_from_psi <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/density_matrix_suroutine.irp.f#L2>`_
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Alpha and beta one-body density matrix
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.br
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dets_in :: bitsrings corresponding to the determinants in the wave function
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.br
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u_in :: coefficients of the wave function
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.br
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sze :: number of determinants in the wave function
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.br
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dim_in :: physical dimension of the array u_in and dets_in
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.br
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Nint :: should be equal to N_int
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.br
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dm_alpha :: alpha one body density matrix
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.br
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dm_beta :: beta one body density matrix
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`cis_states_properties <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L2>`_
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properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix
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.br
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You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix
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.br
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particl(i,j)(state = k) == dm(i,j)(Hartree Fock) - dm(i,j)(state = k)
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.br
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you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl
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.br
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that is specific to the excitation in the CIS state
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.br
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particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i>
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.br
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particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i>
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.br
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particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i>
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.br
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particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i>
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.br
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particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i>
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.br
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particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i>
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.br
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CIS_states_properties(i,1:6) = the same but for the hole state i
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`get_properties_from_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L71>`_
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Undocumented
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`particle_natural_orb_cis_properties <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L1>`_
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properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix
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.br
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You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix
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.br
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particl(i,j)(state = k) == dm(i,j)(Hartree Fock) - dm(i,j)(state = k)
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.br
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you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl
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.br
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that is specific to the excitation in the CIS state
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.br
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particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i>
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.br
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particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i>
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.br
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particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i>
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.br
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particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i>
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.br
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particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i>
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.br
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particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i>
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.br
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CIS_states_properties(i,1:6) = the same but for the hole state i
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`mp2_dressing <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L55>`_
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Number of states asked for the CIS vector
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`n_act_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L37>`_
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Number of states asked for the CIS vector
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`n_core_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L19>`_
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Number of states asked for the CIS vector
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`n_state_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L1>`_
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Number of states asked for the CIS vector
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`standard_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/options.irp.f#L73>`_
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Number of states asked for the CIS vector
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