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Fix pt2_max extra iterations
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@ -128,13 +128,7 @@ subroutine run_cipsi
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if (qp_stop()) exit
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enddo
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if (.not.qp_stop()) then
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if (N_det < N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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call save_energy(psi_energy_with_nucl_rep, zeros)
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endif
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if ((.not.qp_stop()).and.(N_det > N_det_max)) then
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if (do_pt2) then
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data_err)
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@ -118,13 +118,7 @@ subroutine run_stochastic_cipsi
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if (qp_stop()) exit
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enddo
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if (.not.qp_stop()) then
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if (N_det < N_det_max) then
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call diagonalize_CI
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call save_wavefunction
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call save_energy(psi_energy_with_nucl_rep, zeros)
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endif
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if ((.not.qp_stop()).and.(N_det > N_det_max)) then
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call pt2_dealloc(pt2_data)
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call pt2_dealloc(pt2_data_err)
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call pt2_alloc(pt2_data, N_states)
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