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Added selection factor
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@ -103,9 +103,8 @@ subroutine run_cipsi
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if (qp_stop()) exit
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n_det_before = N_det
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to_select = N_det
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to_select = N_det*int(sqrt(dble(N_states)))*selection_factor
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to_select = max(N_states_diag, to_select)
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! to_select = min(to_select, N_det_max-n_det_before)
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call ZMQ_selection(to_select, pt2, variance, norm)
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PROVIDE psi_coef
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@ -70,7 +70,7 @@ subroutine run_stochastic_cipsi
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write(*,'(A)') '--------------------------------------------------------------------------------'
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to_select = N_det*int(sqrt(dble(N_states)))
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to_select = N_det*int(sqrt(dble(N_states)))*selection_factor
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to_select = max(N_states_diag, to_select)
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pt2 = 0.d0
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@ -89,6 +89,11 @@ doc: Weight of the states in state-average calculations.
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interface: ezfio
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size: (determinants.n_states)
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[selection_factor]
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type: double precision
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doc: f such that the number of determinants to add is f * N_det * sqrt(N_states)
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interface: ezfio,provider,ocaml
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default: 1.
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[thresh_sym]
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type: Threshold
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