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tests | ||
ASSUMPTIONS.rst | ||
e_corr_selectors.irp.f | ||
Makefile | ||
NEEDED_MODULES | ||
README.rst | ||
selectors.irp.f |
===================== Selectors_full Module ===================== Documentation ============= .. Do not edit this section. It was auto-generated from the .. NEEDED_MODULES file. `coef_hf_selector <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/e_corr_selectors.irp.f#L27>`_ 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_full/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_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/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 `exc_degree_per_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/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 `n_double_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/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 `n_det_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L26>`_ 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/src/Selectors_full/selectors.irp.f#L48>`_ Determinants on which we apply <i|H|psi> for perturbation. `psi_selectors_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L49>`_ Determinants on which we apply <i|H|psi> for perturbation. `psi_selectors_size <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L21>`_ Undocumented `threshold_selectors <http://github.com/LCPQ/quantum_package/tree/master/src/Selectors_full/selectors.irp.f#L3>`_ Percentage of the norm of the state-averaged wave function to consider for the selectors 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>`_