mirror of
https://github.com/LCPQ/quantum_package
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200 lines
8.2 KiB
ReStructuredText
200 lines
8.2 KiB
ReStructuredText
=====================
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Selectors_full Module
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=====================
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/src/Hartree_Fock>`_
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Needed Modules
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==============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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.. image:: tree_dependency.png
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* `Determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants>`_
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* `Hartree_Fock <http://github.com/LCPQ/quantum_package/tree/master/plugins/Hartree_Fock>`_
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Documentation
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=============
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.. Do not edit this section It was auto-generated
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.. by the `update_README.py` script.
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`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L28>`_
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energy of correlation per determinant respect to the Hartree Fock determinant
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.br
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for the all the double excitations in the selectors determinants
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.br
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E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
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.br
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E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
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.br
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coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
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`delta_e_per_selector <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L33>`_
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energy of correlation per determinant respect to the Hartree Fock determinant
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.br
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for the all the double excitations in the selectors determinants
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.br
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E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
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.br
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E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
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.br
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coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
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`double_index_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L4>`_
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degree of excitation respect to Hartree Fock for the wave function
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.br
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for the all the selectors determinants
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.br
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double_index_selectors = list of the index of the double excitations
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.br
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n_double_selectors = number of double excitations in the selectors determinants
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`e_corr_double_only <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L34>`_
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energy of correlation per determinant respect to the Hartree Fock determinant
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.br
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for the all the double excitations in the selectors determinants
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.br
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E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
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.br
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E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
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.br
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coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
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`e_corr_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L31>`_
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energy of correlation per determinant respect to the Hartree Fock determinant
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.br
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for the all the double excitations in the selectors determinants
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.br
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E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
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.br
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E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
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.br
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coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
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`e_corr_second_order <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L35>`_
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energy of correlation per determinant respect to the Hartree Fock determinant
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.br
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for the all the double excitations in the selectors determinants
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.br
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E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
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.br
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E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
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.br
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coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
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`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L3>`_
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degree of excitation respect to Hartree Fock for the wave function
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.br
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for the all the selectors determinants
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.br
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double_index_selectors = list of the index of the double excitations
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.br
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n_double_selectors = number of double excitations in the selectors determinants
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`i_h_hf_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L32>`_
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energy of correlation per determinant respect to the Hartree Fock determinant
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.br
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for the all the double excitations in the selectors determinants
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.br
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E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
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.br
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E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
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.br
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coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
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`inv_selectors_coef_hf <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L29>`_
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energy of correlation per determinant respect to the Hartree Fock determinant
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.br
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for the all the double excitations in the selectors determinants
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.br
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E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
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.br
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E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
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.br
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coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
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`inv_selectors_coef_hf_squared <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L30>`_
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energy of correlation per determinant respect to the Hartree Fock determinant
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.br
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for the all the double excitations in the selectors determinants
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.br
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E_corr_per_selectors(i) = <D_i|H|HF> * c(D_i)/c(HF) if |D_i> is a double excitation
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.br
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E_corr_per_selectors(i) = -1000.d0 if it is not a double excitation
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.br
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coef_hf_selector = coefficient of the Hartree Fock determinant in the selectors determinants
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`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L8>`_
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For Single reference wave functions, the number of selectors is 1 : the
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Hartree-Fock determinant
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`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/e_corr_selectors.irp.f#L5>`_
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degree of excitation respect to Hartree Fock for the wave function
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.br
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for the all the selectors determinants
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.br
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double_index_selectors = list of the index of the double excitations
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.br
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n_double_selectors = number of double excitations in the selectors determinants
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`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L30>`_
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Determinants on which we apply <i|H|psi> for perturbation.
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`psi_selectors_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L64>`_
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L31>`_
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Determinants on which we apply <i|H|psi> for perturbation.
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`psi_selectors_coef_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L65>`_
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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`psi_selectors_diag_h_mat <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L51>`_
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Diagonal elements of the H matrix for each selectors
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`psi_selectors_next_ab <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L66>`_
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Determinants on which we apply <i|H|j>.
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They are sorted by the 3 highest electrons in the alpha part,
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then by the 3 highest electrons in the beta part to accelerate
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the research of connected determinants.
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`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/plugins/Selectors_full/selectors.irp.f#L3>`_
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Undocumented
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