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Fixed threshold_from_pt2
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@ -181,7 +181,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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endif
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overlap = 0.d0
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PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2
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PROVIDE nuclear_repulsion expected_s2 psi_bilinear_matrix_order psi_bilinear_matrix_order_reverse threshold_davidson_pt2 threshold_davidson_from_pt2
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call write_time(6)
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write(6,'(A)') ''
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@ -608,10 +608,13 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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! Check convergence
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if (iter > 1) then
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if (threshold_davidson_from_pt2) then
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converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson_pt2
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else
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converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
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endif
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endif
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do k=1,N_st
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if (residual_norm(k) > 1.e8) then
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print *, 'Davidson failed'
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