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| .. | ||
| NEEDED_CHILDREN_MODULES | ||
| README.rst | ||
| selectors.irp.f | ||
| tree_dependency.png | ||
========================== Selectors_no_sorted Module ========================== Documentation ============= .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. `coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L28>`_ 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) = <D_i|H|HF> * 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L33>`_ 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) = <D_i|H|HF> * 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L4>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L34>`_ 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) = <D_i|H|HF> * 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L31>`_ 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) = <D_i|H|HF> * 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L35>`_ 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) = <D_i|H|HF> * 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L3>`_ 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L32>`_ 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) = <D_i|H|HF> * 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L29>`_ 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) = <D_i|H|HF> * 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L30>`_ 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) = <D_i|H|HF> * 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_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L10>`_ For Single reference wave functions, the number of selectors is 1 : the Hartree-Fock determinant `n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/e_corr_selectors.irp.f#L5>`_ 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 `psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L26>`_ Determinants on which we apply <i|H|psi> for perturbation. `psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L60>`_ Determinants on which we apply <i|H|j>. 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L27>`_ Determinants on which we apply <i|H|psi> for perturbation. `psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L61>`_ Determinants on which we apply <i|H|j>. 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L47>`_ Diagonal elements of the H matrix for each selectors `psi_selectors_next_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L62>`_ Determinants on which we apply <i|H|j>. 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 <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_no_sorted/selectors.irp.f#L5>`_ Undocumented Needed Modules ============== .. Do not edit this section. It was auto-generated from the .. by the `update_README.py` script. .. image:: tree_dependency.png * `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_ 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>`_ * `Selectors_Utils <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_Utils>`_ Documentation ============= .. Do not edit this section It was auto-generated .. by the `update_README.py` script. `n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L3>`_ For Single reference wave functions, the number of selectors is 1 : the Hartree-Fock determinant `psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L19>`_ Determinants on which we apply <i|H|psi> for perturbation. `psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_no_sorted/selectors.irp.f#L20>`_ Determinants on which we apply <i|H|psi> for perturbation.