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Merge branch 'master' into dev-stable
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5e26befc1e
@ -128,7 +128,13 @@ 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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@ -118,7 +118,13 @@ 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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@ -465,9 +465,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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integer :: lwork, info
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integer :: lwork, info
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double precision, allocatable :: work(:)
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double precision, allocatable :: work(:)
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y = h
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y = h
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! y = h_p
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! y = h_p ! Doesn't work for non-singlets
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lwork = -1
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lwork = -1
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allocate(work(1))
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allocate(work(1))
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call dsygv(1,'V','U',shift2,y,size(y,1), &
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call dsygv(1,'V','U',shift2,y,size(y,1), &
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