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https://github.com/LCPQ/quantum_package
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filter_connected_davidson sans proxy
This commit is contained in:
Yann Garniron
parent
9186be8c56
commit
47cc54f668
3
.gitignore
vendored
3
.gitignore
vendored
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@ -5,5 +5,4 @@ build.ninja
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.ninja_deps
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bin/
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lib/
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config/qp_create_ninja.pickle
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*/*/README.rst
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config/qp_create_ninja.pickle
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@ -464,7 +464,7 @@ 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#L370>`_
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`h_u_0_mrcc <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L385>`_
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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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@ -472,7 +472,7 @@ Documentation
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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#L525>`_
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`h_u_0_mrcc_org <http://github.com/LCPQ/quantum_package/tree/master/plugins/MRCC_Utils/davidson.irp.f#L489>`_
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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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@ -54,11 +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#L1155>`_
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Needed for diag_H_mat_elem
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`abs_psi_coef_max <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L451>`_
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Max and min values of the coefficients
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@ -66,7 +62,7 @@ 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#L1200>`_
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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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Needed for diag_H_mat_elem
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@ -157,11 +153,11 @@ 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#L491>`_
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`davidson_converged <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L382>`_
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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#L481>`_
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`davidson_criterion <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L372>`_
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Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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@ -184,7 +180,7 @@ 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#L168>`_
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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 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 +209,7 @@ Documentation
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Max number of Davidson sizes
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`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L482>`_
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`davidson_threshold <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L373>`_
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Can be : [ energy | residual | both | wall_time | cpu_time | iterations ]
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@ -229,14 +225,10 @@ Documentation
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det_coef
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`det_connections <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1356>`_
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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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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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`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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@ -257,7 +249,7 @@ 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#L1093>`_
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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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Computes <i|H|i>
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@ -317,7 +309,7 @@ Documentation
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idx(0) is the number of determinants that interact with key1
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`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L318>`_
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`filter_connected_davidson <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L163>`_
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Filters out the determinants that are not connected by H
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returns the array idx which contains the index of the
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determinants in the array key1 that interact
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@ -327,27 +319,7 @@ Documentation
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key1 should come from psi_det_sorted_ab.
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`filter_connected_davidson_shortcut <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L253>`_
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Filters out the determinants that are not connected by H
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returns the array idx which contains the index of the
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determinants in the array key1 that interact
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via the H operator with key2.
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.br
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idx(0) is the number of determinants that interact with key1
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key1 should come from psi_det_sorted_ab.
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`filter_connected_davidson_warp <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L161>`_
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Filters out the determinants that are not connected by H
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returns the array idx which contains the index of the
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determinants in the array key1 that interact
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via the H operator with key2.
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.br
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idx(0) is the number of determinants that interact with key1
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key1 should come from psi_det_sorted_ab.
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`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L448>`_
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`filter_connected_i_h_psi0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L293>`_
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returns the array idx which contains the index of the
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.br
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determinants in the array key1 that interact
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@ -357,7 +329,7 @@ Documentation
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idx(0) is the number of determinants that interact with key1
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`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L547>`_
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`filter_connected_i_h_psi0_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/filter_connected.irp.f#L392>`_
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standard filter_connected_i_H_psi but returns in addition
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.br
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the array of the index of the non connected determinants to key1
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@ -383,7 +355,7 @@ Documentation
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Create a wave function from all possible alpha x beta determinants
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`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L187>`_
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`get_double_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L141>`_
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Returns the two excitation operators between two doubly excited determinants and the phase
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@ -395,7 +367,7 @@ Documentation
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Returns the excitation degree between two determinants
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`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L998>`_
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`get_excitation_degree_vector <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L951>`_
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Applies get_excitation_degree to an array of determinants
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@ -411,11 +383,11 @@ Documentation
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Returns the index of the determinant in the ``psi_det_sorted_bit`` array
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`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L320>`_
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`get_mono_excitation <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L274>`_
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Returns the excitation operator between two singly excited determinants and the phase
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`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1248>`_
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`get_occ_from_key <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1201>`_
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Returns a list of occupation numbers from a bitstring
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@ -449,7 +421,7 @@ Documentation
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Undocumented
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`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1264>`_
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`h_u_0 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1217>`_
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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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@ -457,23 +429,23 @@ Documentation
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H_jj : array of <j|H|j>
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`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L401>`_
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`i_h_j <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L355>`_
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Returns <i|H|j> where i and j are determinants
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`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L537>`_
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`i_h_j_phase_out <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L491>`_
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Returns <i|H|j> where i and j are determinants
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`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L673>`_
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`i_h_j_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L627>`_
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Returns <i|H|j> where i and j are determinants
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`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L812>`_
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`i_h_psi <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L766>`_
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<key|H|psi> for the various Nstates
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`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L895>`_
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`i_h_psi_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L848>`_
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<key|H|psi> for the various Nstate
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.br
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returns in addition
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@ -487,7 +459,7 @@ Documentation
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to repeat the excitations
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`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L942>`_
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`i_h_psi_sc2_verbose <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L895>`_
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<key|H|psi> for the various Nstate
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.br
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returns in addition
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@ -501,7 +473,7 @@ Documentation
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to repeat the excitations
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`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L848>`_
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`i_h_psi_sec_ord <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L801>`_
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<key|H|psi> for the various Nstates
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@ -548,7 +520,7 @@ Documentation
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Energy of the reference bitmask used in Slater rules
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`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1348>`_
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`n_con_int <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/slater_rules.irp.f#L1275>`_
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Number of integers to represent the connections between determinants
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@ -913,10 +885,6 @@ Documentation
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for a given couple of hole/particle excitations i.
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`sort_dets_ab <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L124>`_
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Undocumented
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`sort_dets_by_3_highest_electrons <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/determinants.irp.f#L489>`_
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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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@ -938,10 +906,6 @@ Documentation
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Weights in the state-average calculation of the density matrix
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`tamiser <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/davidson.irp.f#L91>`_
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Undocumented
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`threshold_convergence_sc2 <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/diagonalize_CI_SC2.irp.f#L18>`_
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convergence of the correlation energy of SC2 iterations
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