mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Merging and update doc
This commit is contained in:
Yann Garniron
parent
48bc50d543
commit
0232df92af
@ -258,7 +258,11 @@ Documentation
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N_states lowest eigenvalues of the dressed CI matrix
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`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L56>`_
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`create_minilist <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L17>`_
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Undocumented
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`davidson_diag_hjj_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L59>`_
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Davidson diagonalization with specific diagonal elements of the H matrix
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.br
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H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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@ -279,7 +283,7 @@ Documentation
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Initial guess vectors are not necessarily orthonormal
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`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L1>`_
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`davidson_diag_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L4>`_
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Davidson diagonalization.
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.br
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dets_in : bitmasks corresponding to determinants
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@ -370,7 +374,7 @@ Documentation
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Find A.C = B
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`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L206>`_
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`find_triples_and_quadruples <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L271>`_
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Undocumented
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@ -431,18 +435,26 @@ Documentation
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Undocumented
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`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L422>`_
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`h_apply_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L553>`_
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Calls H_apply on the HF determinant and selects all connected single and double
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excitations (of the same symmetry). Auto-generated by the ``generate_h_apply`` script.
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`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L1>`_
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`h_apply_mrcc_diexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L3>`_
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Undocumented
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`h_apply_mrcc_diexcorg <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L127>`_
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Generate all double excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L273>`_
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`h_apply_mrcc_diexcp <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L100>`_
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Undocumented
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`h_apply_mrcc_monoexc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/H_apply.irp.f_shell_27#L399>`_
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Generate all single excitations of key_in using the bit masks of holes and
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particles.
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Assume N_int is already provided.
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@ -452,7 +464,15 @@ Documentation
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Dressed H with Delta_ij
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`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L360>`_
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`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L371>`_
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Computes v_0 = H|u_0>
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.br
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n : number of determinants
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.br
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H_jj : array of <j|H|j>
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`h_u_0_mrcc_org <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L475>`_
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Computes v_0 = H|u_0>
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.br
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n : number of determinants
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@ -757,11 +777,11 @@ Documentation
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n!
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`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L15>`_
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`mrcc_dress <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L65>`_
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Undocumented
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`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L160>`_
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`mrcc_dress_simple <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L225>`_
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Undocumented
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@ -855,7 +875,7 @@ Documentation
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Current status for displaying progress bars. Global variable.
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`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L3>`_
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`psi_ref_lock <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/mrcc_dress.irp.f#L4>`_
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Locks on ref determinants to fill delta_ij
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@ -112,42 +112,42 @@ Documentation
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routine.
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`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
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`perturb_buffer_by_mono_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
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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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`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L266>`_
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`perturb_buffer_by_mono_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
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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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`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L371>`_
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`perturb_buffer_by_mono_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
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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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`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
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`perturb_buffer_by_mono_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
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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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`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L791>`_
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`perturb_buffer_by_mono_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
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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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`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L686>`_
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`perturb_buffer_by_mono_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
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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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`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L476>`_
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`perturb_buffer_by_mono_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L896>`_
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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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`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L581>`_
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`perturb_buffer_by_mono_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L56>`_
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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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@ -157,42 +157,42 @@ Documentation
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routine.
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`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
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`perturb_buffer_dipole_moment_z <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
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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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`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L215>`_
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`perturb_buffer_epstein_nesbet <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
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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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`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L320>`_
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`perturb_buffer_epstein_nesbet_2x2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
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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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`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
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`perturb_buffer_epstein_nesbet_sc2 <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
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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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`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L740>`_
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`perturb_buffer_epstein_nesbet_sc2_no_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
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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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`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L635>`_
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`perturb_buffer_epstein_nesbet_sc2_projected <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
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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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`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L425>`_
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`perturb_buffer_h_core <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L845>`_
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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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`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L530>`_
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`perturb_buffer_moller_plesset <http://github.com/LCPQ/quantum_package/tree/master/plugins/Perturbation/perturbation.irp.f_shell_13#L5>`_
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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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@ -112,28 +112,6 @@ subroutine $subroutine_diexcP(key_in, fs1, fh1, particl_1, fs2, fh2, particl_2,
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key_mask(ishft(fh1,-bit_kind_shift) + 1, fs1) -= ishft(1,iand(fh1-1,bit_kind_size-1))
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key_mask(ishft(fh2,-bit_kind_shift) + 1, fs2) -= ishft(1,iand(fh2-1,bit_kind_size-1))
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! do i=1,N_int
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! n_alpha = n_alpha + popcnt(key_mask(i, 1))
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! n_beta = n_beta + popcnt(key_mask(i, 2))
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! end do
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!
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! do i=1, N_det
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! deg(1) = n_alpha
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! deg(2) = n_beta
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!
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! do ni = 1, N_int
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! ! deg(1) = deg(1) - popcnt(iand(key_mask(ni, 1), psi_non_ref(ni, 1, i)))
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! ! deg(2) = deg(2) - popcnt(iand(key_mask(ni, 2), psi_non_ref(ni, 2, i)))
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! end do
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!
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!
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! if(deg(1) + deg(2) <= 2) then
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! ! ndet_out = ndet_out + 1
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! ! idx(ndet_out) = i
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! end if
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! end do
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>>>>>>> 9107aee5ac0e251a0c91d82ef9c686fcef599fb5
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call $subroutine_diexcOrg(key_in, key_mask, p1_mask, particl_1, p2_mask, particl_2, i_generator, iproc_in $parameters )
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end subroutine
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@ -54,7 +54,7 @@ Documentation
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.. by the `update_README.py` script.
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`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1108>`_
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`a_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1110>`_
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Needed for diag_H_mat_elem
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@ -66,7 +66,7 @@ Documentation
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Max and min values of the coefficients
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`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1153>`_
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`ac_operator <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1155>`_
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Needed for diag_H_mat_elem
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@ -157,11 +157,11 @@ Documentation
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of alpha and beta determinants
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L382>`_
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L492>`_
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True if the Davidson algorithm is converged
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`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L372>`_
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`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L482>`_
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Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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@ -184,7 +184,7 @@ Documentation
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Initial guess vectors are not necessarily orthonormal
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`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L68>`_
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`davidson_diag_hjj <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L168>`_
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Davidson diagonalization with specific diagonal elements of the H matrix
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.br
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H_jj : specific diagonal H matrix elements to diagonalize de Davidson
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||||
@ -213,7 +213,7 @@ Documentation
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||||
Max number of Davidson sizes
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||||
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||||
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||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L373>`_
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||||
`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L483>`_
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||||
Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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||||
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||||
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||||
@ -229,10 +229,14 @@ Documentation
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det_coef
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||||
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`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1283>`_
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`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1379>`_
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Build connection proxy between determinants
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`det_inf <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L69>`_
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Undocumented
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||||
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||||
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`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
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det_num
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@ -253,7 +257,7 @@ Documentation
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Diagonalization algorithm (Davidson or Lapack)
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`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1046>`_
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`diag_h_mat_elem <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1048>`_
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Computes <i|H|i>
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@ -313,7 +317,7 @@ Documentation
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idx(0) is the number of determinants that interact with key1
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||||
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`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L163>`_
|
||||
`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L316>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
@ -323,7 +327,27 @@ Documentation
|
||||
key1 should come from psi_det_sorted_ab.
|
||||
|
||||
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L293>`_
|
||||
`filter_connected_davidson_shortcut <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L252>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
via the H operator with key2.
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
key1 should come from psi_det_sorted_ab.
|
||||
|
||||
|
||||
`filter_connected_davidson_warp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L161>`_
|
||||
Filters out the determinants that are not connected by H
|
||||
returns the array idx which contains the index of the
|
||||
determinants in the array key1 that interact
|
||||
via the H operator with key2.
|
||||
.br
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
key1 should come from psi_det_sorted_ab.
|
||||
|
||||
|
||||
`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L447>`_
|
||||
returns the array idx which contains the index of the
|
||||
.br
|
||||
determinants in the array key1 that interact
|
||||
@ -333,7 +357,7 @@ Documentation
|
||||
idx(0) is the number of determinants that interact with key1
|
||||
|
||||
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L392>`_
|
||||
`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L546>`_
|
||||
standard filter_connected_i_H_psi but returns in addition
|
||||
.br
|
||||
the array of the index of the non connected determinants to key1
|
||||
@ -359,7 +383,7 @@ Documentation
|
||||
Create a wave function from all possible alpha x beta determinants
|
||||
|
||||
|
||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L141>`_
|
||||
`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L142>`_
|
||||
Returns the two excitation operators between two doubly excited determinants and the phase
|
||||
|
||||
|
||||
@ -371,7 +395,7 @@ Documentation
|
||||
Returns the excitation degree between two determinants
|
||||
|
||||
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L951>`_
|
||||
`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L953>`_
|
||||
Applies get_excitation_degree to an array of determinants
|
||||
|
||||
|
||||
@ -387,11 +411,11 @@ Documentation
|
||||
Returns the index of the determinant in the ``psi_det_sorted_bit`` array
|
||||
|
||||
|
||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L274>`_
|
||||
`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L275>`_
|
||||
Returns the excitation operator between two singly excited determinants and the phase
|
||||
|
||||
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1201>`_
|
||||
`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1203>`_
|
||||
Returns a list of occupation numbers from a bitstring
|
||||
|
||||
|
||||
@ -425,7 +449,7 @@ Documentation
|
||||
Undocumented
|
||||
|
||||
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1217>`_
|
||||
`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1219>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
@ -433,23 +457,31 @@ Documentation
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L355>`_
|
||||
`h_u_0_org <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1302>`_
|
||||
Computes v_0 = H|u_0>
|
||||
.br
|
||||
n : number of determinants
|
||||
.br
|
||||
H_jj : array of <j|H|j>
|
||||
|
||||
|
||||
`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L356>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L491>`_
|
||||
`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L492>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L627>`_
|
||||
`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L628>`_
|
||||
Returns <i|H|j> where i and j are determinants
|
||||
|
||||
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L766>`_
|
||||
`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L767>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L848>`_
|
||||
`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L850>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
@ -463,7 +495,7 @@ Documentation
|
||||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L895>`_
|
||||
`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L897>`_
|
||||
<key|H|psi> for the various Nstate
|
||||
.br
|
||||
returns in addition
|
||||
@ -477,7 +509,7 @@ Documentation
|
||||
to repeat the excitations
|
||||
|
||||
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L801>`_
|
||||
`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L803>`_
|
||||
<key|H|psi> for the various Nstates
|
||||
|
||||
|
||||
@ -524,7 +556,7 @@ Documentation
|
||||
Energy of the reference bitmask used in Slater rules
|
||||
|
||||
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1275>`_
|
||||
`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1371>`_
|
||||
Number of integers to represent the connections between determinants
|
||||
|
||||
|
||||
@ -889,6 +921,10 @@ Documentation
|
||||
for a given couple of hole/particle excitations i.
|
||||
|
||||
|
||||
`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L124>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L489>`_
|
||||
Determinants on which we apply <i|H|j>.
|
||||
They are sorted by the 3 highest electrons in the alpha part,
|
||||
@ -910,6 +946,10 @@ Documentation
|
||||
Weights in the state-average calculation of the density matrix
|
||||
|
||||
|
||||
`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
|
||||
Undocumented
|
||||
|
||||
|
||||
`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
|
||||
convergence of the correlation energy of SC2 iterations
|
||||
|
||||
|
||||
@ -203,99 +203,83 @@ Documentation
|
||||
Output file for Bitmask
|
||||
|
||||
|
||||
`output_cisd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
Output file for CISD
|
||||
|
||||
|
||||
`output_cpu_time_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f#L2>`_
|
||||
Initial CPU and wall times when printing in the output files
|
||||
|
||||
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
`output_determinants <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L41>`_
|
||||
Output file for Determinants
|
||||
|
||||
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
`output_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L61>`_
|
||||
Output file for Electrons
|
||||
|
||||
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
`output_ezfio_files <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L81>`_
|
||||
Output file for Ezfio_files
|
||||
|
||||
|
||||
`output_full_ci <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for Full_CI
|
||||
|
||||
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
`output_generators_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L101>`_
|
||||
Output file for Generators_full
|
||||
|
||||
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
`output_hartree_fock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L121>`_
|
||||
Output file for Hartree_Fock
|
||||
|
||||
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
`output_integrals_bielec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L141>`_
|
||||
Output file for Integrals_Bielec
|
||||
|
||||
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
`output_integrals_monoelec <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L161>`_
|
||||
Output file for Integrals_Monoelec
|
||||
|
||||
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
`output_mo_basis <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L181>`_
|
||||
Output file for MO_Basis
|
||||
|
||||
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
`output_moguess <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L201>`_
|
||||
Output file for MOGuess
|
||||
|
||||
|
||||
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
`output_mrcc_cassd <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L221>`_
|
||||
Output file for MRCC_CASSD
|
||||
|
||||
|
||||
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
`output_mrcc_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L241>`_
|
||||
Output file for MRCC_Utils
|
||||
|
||||
|
||||
`output_myhartreefock <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
Output file for MyHartreeFock
|
||||
|
||||
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
`output_nuclei <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L261>`_
|
||||
Output file for Nuclei
|
||||
|
||||
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
`output_perturbation <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L281>`_
|
||||
Output file for Perturbation
|
||||
|
||||
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
`output_properties <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L301>`_
|
||||
Output file for Properties
|
||||
|
||||
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
`output_pseudo <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L321>`_
|
||||
Output file for Pseudo
|
||||
|
||||
|
||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
`output_psiref_cas <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L341>`_
|
||||
Output file for Psiref_CAS
|
||||
|
||||
|
||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L421>`_
|
||||
`output_psiref_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L361>`_
|
||||
Output file for Psiref_Utils
|
||||
|
||||
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L441>`_
|
||||
`output_selectors_full <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L381>`_
|
||||
Output file for Selectors_full
|
||||
|
||||
|
||||
`output_singlerefmethod <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L461>`_
|
||||
Output file for SingleRefMethod
|
||||
|
||||
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L481>`_
|
||||
`output_utils <http://github.com/LCPQ/quantum_package/tree/master/src/Ezfio_files/output.irp.f_shell_40#L401>`_
|
||||
Output file for Utils
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user