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Better fix for pt2_max
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@ -130,7 +130,13 @@ subroutine run_cipsi
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if (qp_stop()) exit
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if (qp_stop()) exit
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enddo
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enddo
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if ((.not.qp_stop()).and.(N_det > N_det_max)) then
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! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2
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if ((.not.qp_stop()).and. &
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(N_det > N_det_max) .and. &
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(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.&
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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) then
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if (do_pt2) 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)
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call pt2_dealloc(pt2_data_err)
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call pt2_dealloc(pt2_data_err)
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@ -119,7 +119,13 @@ subroutine run_stochastic_cipsi
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if (qp_stop()) exit
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if (qp_stop()) exit
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enddo
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enddo
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if ((.not.qp_stop()).and.(N_det > N_det_max)) then
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! If stopped because N_det > N_det_max, do an extra iteration to compute the PT2
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if ((.not.qp_stop()).and. &
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(N_det > N_det_max) .and. &
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(maxval(abs(pt2_data % pt2(1:N_states))) > pt2_max) .and. &
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(maxval(abs(pt2_data % variance(1:N_states))) > variance_max) .and.&
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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) then
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call pt2_dealloc(pt2_data)
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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_dealloc(pt2_data_err)
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call pt2_alloc(pt2_data, N_states)
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call pt2_alloc(pt2_data, N_states)
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