mirror of
https://github.com/LCPQ/quantum_package
synced 2024-08-25 14:01:46 +02:00
Corrected bug with missing README files
This commit is contained in:
parent
ce86b932ca
commit
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@ -85,92 +85,92 @@ Documentation
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Undocumented
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Undocumented
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`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
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`perturb_buffer_by_mono_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
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Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
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`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L686>`_
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`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L791>`_
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`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L581>`_
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`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
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Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L476>`_
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`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
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Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L371>`_
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`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L161>`_
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Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L266>`_
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`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L56>`_
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`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L896>`_
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
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`perturb_buffer_delta_rho_one_point <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
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Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``delta_rho_one_point`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
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`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``dipole_moment_z`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L635>`_
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`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L740>`_
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`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_2x2`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L530>`_
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`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
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Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L425>`_
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`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
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Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2_no_projected`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L320>`_
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`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L110>`_
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Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``epstein_nesbet_sc2_projected`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L215>`_
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`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``h_core`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L5>`_
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`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/src/Perturbation/perturbation.irp.f_shell_13#L845>`_
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
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Applly pertubration ``moller_plesset`` to the buffer of determinants generated in the H_apply
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routine.
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routine.
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@ -13,3 +13,82 @@ Documentation
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.. Do not edit this section. It was auto-generated from the
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.. Do not edit this section. It was auto-generated from the
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.. by the `update_README.py` script.
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.. by the `update_README.py` script.
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`h_matrix_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L70>`_
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Undocumented
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`idx_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L20>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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`idx_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L5>`_
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Reference wave function, defined as determinants with coefficients > 0.05
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idx_ref gives the indice of the ref determinant in psi_det.
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`n_det_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L21>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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`n_det_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L6>`_
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Reference wave function, defined as determinants with coefficients > 0.05
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idx_ref gives the indice of the ref determinant in psi_det.
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`psi_coef_ref_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L82>`_
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Undocumented
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`psi_non_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L18>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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`psi_non_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L19>`_
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Set of determinants which are not part of the reference, defined from the application
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of the reference bitmask on the determinants.
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idx_non_ref gives the indice of the determinant in psi_det.
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`psi_non_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L58>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_non_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L57>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_ref <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L3>`_
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Reference wave function, defined as determinants with coefficients > 0.05
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idx_ref gives the indice of the ref determinant in psi_det.
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`psi_ref_coef <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref.irp.f#L4>`_
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Reference wave function, defined as determinants with coefficients > 0.05
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idx_ref gives the indice of the ref determinant in psi_det.
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`psi_ref_coef_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L5>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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`psi_ref_energy <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L101>`_
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Undocumented
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`psi_ref_energy_diagonalized <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L83>`_
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Undocumented
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`psi_ref_sorted_bit <http://github.com/LCPQ/quantum_package/tree/master/src/Psiref_Utils/psi_ref_utils.irp.f#L4>`_
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Reference determinants sorted to accelerate the search of a random determinant in the wave
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function.
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@ -46,8 +46,11 @@ def fetch_splitted_data():
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The result is given as a list of strings
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The result is given as a list of strings
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"""
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"""
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try:
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with open(README, 'r') as f:
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with open(README, 'r') as f:
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data = f.read()
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data = f.read()
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except IOError:
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return []
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# Place sentinels
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# Place sentinels
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data = data.replace(Doc_key, Sentinel + Doc_key)
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data = data.replace(Doc_key, Sentinel + Doc_key)
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