===================== Selectors_full Module ===================== Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `coef_hf_selector `_ energy of correlation per determinant respect to the Hartree Fock determinant .br for the all the double excitations in the selectors determinants .br E_corr_per_selectors(i) = * c(D_i)/c(HF) if |D_i> is a double excitation .br E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation .br coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants `delta_e_per_selector `_ energy of correlation per determinant respect to the Hartree Fock determinant .br for the all the double excitations in the selectors determinants .br E_corr_per_selectors(i) = * c(D_i)/c(HF) if |D_i> is a double excitation .br E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation .br coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants `double_index_selectors `_ degree of excitation respect to Hartree Fock for the wave function .br for the all the selectors determinants .br double_index_selectors = list of the index of the double excitations .br n_double_selectors = number of double excitations in the selectors determinants `e_corr_double_only `_ energy of correlation per determinant respect to the Hartree Fock determinant .br for the all the double excitations in the selectors determinants .br E_corr_per_selectors(i) = * c(D_i)/c(HF) if |D_i> is a double excitation .br E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation .br coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants `e_corr_per_selectors `_ energy of correlation per determinant respect to the Hartree Fock determinant .br for the all the double excitations in the selectors determinants .br E_corr_per_selectors(i) = * c(D_i)/c(HF) if |D_i> is a double excitation .br E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation .br coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants `e_corr_second_order `_ energy of correlation per determinant respect to the Hartree Fock determinant .br for the all the double excitations in the selectors determinants .br E_corr_per_selectors(i) = * c(D_i)/c(HF) if |D_i> is a double excitation .br E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation .br coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants `exc_degree_per_selectors `_ degree of excitation respect to Hartree Fock for the wave function .br for the all the selectors determinants .br double_index_selectors = list of the index of the double excitations .br n_double_selectors = number of double excitations in the selectors determinants `i_h_hf_per_selectors `_ energy of correlation per determinant respect to the Hartree Fock determinant .br for the all the double excitations in the selectors determinants .br E_corr_per_selectors(i) = * c(D_i)/c(HF) if |D_i> is a double excitation .br E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation .br coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants `inv_selectors_coef_hf `_ energy of correlation per determinant respect to the Hartree Fock determinant .br for the all the double excitations in the selectors determinants .br E_corr_per_selectors(i) = * c(D_i)/c(HF) if |D_i> is a double excitation .br E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation .br coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants `inv_selectors_coef_hf_squared `_ energy of correlation per determinant respect to the Hartree Fock determinant .br for the all the double excitations in the selectors determinants .br E_corr_per_selectors(i) = * c(D_i)/c(HF) if |D_i> is a double excitation .br E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation .br coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants `n_double_selectors `_ degree of excitation respect to Hartree Fock for the wave function .br for the all the selectors determinants .br double_index_selectors = list of the index of the double excitations .br n_double_selectors = number of double excitations in the selectors determinants `n_det_selectors `_ For Single reference wave functions, the number of selectors is 1 : the Hartree-Fock determinant `psi_selectors `_ Determinants on which we apply for perturbation. `psi_selectors_ab `_ Determinants on which we apply . They are sorted by the 3 highest electrons in the alpha part, then by the 3 highest electrons in the beta part to accelerate the research of connected determinants. `psi_selectors_coef `_ Determinants on which we apply for perturbation. `psi_selectors_coef_ab `_ Determinants on which we apply . They are sorted by the 3 highest electrons in the alpha part, then by the 3 highest electrons in the beta part to accelerate the research of connected determinants. `psi_selectors_diag_h_mat `_ Diagonal elements of the H matrix for each selectors `psi_selectors_next_ab `_ Determinants on which we apply . They are sorted by the 3 highest electrons in the alpha part, then by the 3 highest electrons in the beta part to accelerate the research of connected determinants. `psi_selectors_size `_ Undocumented Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. * `AOs `_ * `Bielec_integrals `_ * `Bitmask `_ * `Determinants `_ * `Electrons `_ * `Ezfio_files `_ * `Hartree_Fock `_ * `MOGuess `_ * `MonoInts `_ * `MOs `_ * `Nuclei `_ * `Output `_ * `Utils `_