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98 lines
4.3 KiB
ReStructuredText
98 lines
4.3 KiB
ReStructuredText
=====================
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Selectors_full Module
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=====================
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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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`coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L27>`_
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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/src/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_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/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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`exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/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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`n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/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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`n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L26>`_
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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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`psi_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L48>`_
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Determinants on which we apply <i|H|psi> for perturbation.
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`psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L49>`_
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Determinants on which we apply <i|H|psi> for perturbation.
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`psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L21>`_
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Undocumented
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`threshold_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L3>`_
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Percentage of the norm of the state-averaged wave function to
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consider for the selectors
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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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