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.. | ||
ASSUMPTIONS.rst | ||
CIS_D_lapack.irp.f | ||
cis_dressed.ezfio_config | ||
CIS_DT_lapack.irp.f | ||
CIS_full.irp.f | ||
CIS_providers.irp.f | ||
density_matrix_suroutine.irp.f | ||
EN2.irp.f | ||
Makefile | ||
MP2.irp.f | ||
natural_particl_orbitals.irp.f | ||
NEEDED_MODULES | ||
options.irp.f | ||
README.rst | ||
repeat_all_doubles.irp.f |
Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * `AOs <http://github.com/LCPQ/quantum_package/tree/master/src/AOs>`_ * `BiInts <http://github.com/LCPQ/quantum_package/tree/master/src/BiInts>`_ * `Bitmask <http://github.com/LCPQ/quantum_package/tree/master/src/Bitmask>`_ * `Dets <http://github.com/LCPQ/quantum_package/tree/master/src/Dets>`_ * `Electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons>`_ * `Ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files>`_ * `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_ * `MonoInts <http://github.com/LCPQ/quantum_package/tree/master/src/MonoInts>`_ * `MOs <http://github.com/LCPQ/quantum_package/tree/master/src/MOs>`_ * `Nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Nuclei>`_ * `Output <http://github.com/LCPQ/quantum_package/tree/master/src/Output>`_ * `Utils <http://github.com/LCPQ/quantum_package/tree/master/src/Utils>`_ * `DensityMatrix <http://github.com/LCPQ/quantum_package/tree/master/src/DensityMatrix>`_ Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `cis_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_DT_lapack.irp.f#L1>`_ Undocumented `cis_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_D_lapack.irp.f#L1>`_ Undocumented `cis_full <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_full.irp.f#L1>`_ Undocumented `save_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_full.irp.f#L7>`_ Undocumented `coefs_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L105>`_ the first states of the CIS matrix `diag_elements <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L340>`_ Array of the energy of the CIS determinants ordered in the CIS matrix `eigenvalues_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L104>`_ the first states of the CIS matrix `eigenvalues_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L141>`_ The first states of the CIS matrix dressed by the doubles `eigenvalues_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L198>`_ The first states of the CIS matrix dressed by the doubles and the disconnected triples `eigenvectors_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L143>`_ The first states of the CIS matrix dressed by the doubles `eigenvectors_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L200>`_ The first states of the CIS matrix dressed by the doubles and the disconnected triples `h_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L8>`_ key of the CIS-matrix `overlap_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L144>`_ The first states of the CIS matrix dressed by the doubles `overlap_ddt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L201>`_ The first states of the CIS matrix dressed by the doubles and the disconnected triples `psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L3>`_ key of the CIS-matrix `psi_cis_adress <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L7>`_ key of the CIS-matrix `psi_cis_holes <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L4>`_ key of the CIS-matrix `psi_cis_particl <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L5>`_ key of the CIS-matrix `psi_cis_spin <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L6>`_ key of the CIS-matrix `s_2_cis_dress_d <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L142>`_ The first states of the CIS matrix dressed by the doubles `s_2_cis_dress_d_dt <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/CIS_providers.irp.f#L199>`_ The first states of the CIS matrix dressed by the doubles and the disconnected triples `en2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L2>`_ Calculation of the EN2 correlation energy (EN2_corr_energy) and calculation of the contribution of the disconnected Triples on the Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN) `h_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L4>`_ Calculation of the EN2 correlation energy (EN2_corr_energy) and calculation of the contribution of the disconnected Triples on the Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN) `hp_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L5>`_ Calculation of the EN2 correlation energy (EN2_corr_energy) and calculation of the contribution of the disconnected Triples on the Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN) `p_imp_en <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/EN2.irp.f#L3>`_ Calculation of the EN2 correlation energy (EN2_corr_energy) and calculation of the contribution of the disconnected Triples on the Singles, via the impossible (p_imp_EN, h_imp_EN, hp_imp_EN) `diag_elements_sorted <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L157>`_ Array of the energy of the CIS determinants sorted by energy and Index in the CIS matrix `diag_elements_sorted_index <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L158>`_ Array of the energy of the CIS determinants sorted by energy and Index in the CIS matrix `dress_by_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L406>`_ Undocumented `dress_t_con <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L782>`_ Generating all the Triples and, in the loops, the connected Singles `dress_t_discon <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L358>`_ Calculation of the dressing by the disconnected Triples, via the impossible `dress_t_discon_array_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L359>`_ Calculation of the dressing by the disconnected Triples, via the impossible `eigenvalues_dressed_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L188>`_ The first states of the dressed CIS matrix `h_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L3>`_ Calculation of the MP2 correlation energy (MP2_corr_energy) and calculation of the contribution of the disconnected Triples on the Singles, via the impossible (p_imp, h_imp, hp_imp) `hp_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L4>`_ Calculation of the MP2 correlation energy (MP2_corr_energy) and calculation of the contribution of the disconnected Triples on the Singles, via the impossible (p_imp, h_imp, hp_imp) `mp2_corr_energy <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L1>`_ Calculation of the MP2 correlation energy (MP2_corr_energy) and calculation of the contribution of the disconnected Triples on the Singles, via the impossible (p_imp, h_imp, hp_imp) `p_imp <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L2>`_ Calculation of the MP2 correlation energy (MP2_corr_energy) and calculation of the contribution of the disconnected Triples on the Singles, via the impossible (p_imp, h_imp, hp_imp) `size_psi_cis <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/MP2.irp.f#L144>`_ Definition of the size of the CIS vector `get_dm_from_psi <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/density_matrix_suroutine.irp.f#L2>`_ Alpha and beta one-body density matrix .br dets_in :: bitsrings corresponding to the determinants in the wave function .br u_in :: coefficients of the wave function .br sze :: number of determinants in the wave function .br dim_in :: physical dimension of the array u_in and dets_in .br Nint :: should be equal to N_int .br dm_alpha :: alpha one body density matrix .br dm_beta :: beta one body density matrix `cis_states_properties <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L2>`_ properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix .br You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix .br particl(i,j)(state = k) == dm(i,j)(Hartree Fock) - dm(i,j)(state = k) .br you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl .br that is specific to the excitation in the CIS state .br particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i> .br particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i> .br particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i> .br particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i> .br particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i> .br particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i> .br CIS_states_properties(i,1:6) = the same but for the hole state i `get_properties_from_density_matrix <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L71>`_ Undocumented `particle_natural_orb_cis_properties <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/natural_particl_orbitals.irp.f#L1>`_ properties of the natural orbital of the particle of the various n_state_cis eigenvectors of the CIS matrix .br You first build the density matrix of the one eigenvector and you take off the Hartree Fock density matrix .br particl(i,j)(state = k) == dm(i,j)(Hartree Fock) - dm(i,j)(state = k) .br you diagonalize particl(i,j) and the first eigenvector is the natural orbital corresponding to the particl .br that is specific to the excitation in the CIS state .br particle_natural_orb_CIS_properties(i,1) = <phi_i|x|phi_i> .br particle_natural_orb_CIS_properties(i,2) = <phi_i|y|phi_i> .br particle_natural_orb_CIS_properties(i,3) = <phi_i|z|phi_i> .br particle_natural_orb_CIS_properties(i,5) = <phi_i|x^2|phi_i> .br particle_natural_orb_CIS_properties(i,6) = <phi_i|y^2|phi_i> .br particle_natural_orb_CIS_properties(i,7) = <phi_i|z^2|phi_i> .br CIS_states_properties(i,1:6) = the same but for the hole state i `diexcitation <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/repeat_all_doubles.irp.f#L129>`_ Undocumented `repeat_all_doubles <http://github.com/LCPQ/quantum_package/tree/master/src/CIS_dressed/repeat_all_doubles.irp.f#L1>`_ Undocumented