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Cleaning in CIPSI
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@ -108,6 +108,7 @@ subroutine run_cipsi
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n_det_before = N_det
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to_select = int(sqrt(dble(N_states))*dble(N_det)*selection_factor)
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to_select = max(N_states_diag, to_select)
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to_select = max(to_select,1)
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call ZMQ_selection(to_select, pt2, variance, norm)
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PROVIDE psi_coef
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@ -22,8 +22,6 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
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enddo
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else if (h0_type == "Barycentric") then
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pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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else if (h0_type == "Variance") then
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pt2_E0_denominator(1:N_states) = psi_energy(1:N_states) !1.d0-nuclear_repulsion
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else if (h0_type == "SOP") then
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pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
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else
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