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https://github.com/LCPQ/quantum_package
synced 2024-08-25 05:51:46 +02:00
Improved state following
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@ -89,7 +89,7 @@ END_PROVIDER
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!$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)&
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!$OMP shared(is_active_exc, active_hh_idx, active_pp_idx, n_exc_active)&
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!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
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!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh, s)
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allocate(lref(N_det_non_ref))
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allocate(lref(N_det_non_ref))
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!$OMP DO schedule(static,10)
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!$OMP DO dynamic
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do ppp=1,n_exc_active
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do ppp=1,n_exc_active
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active_excitation_to_determinants_val(:,:,ppp) = 0d0
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active_excitation_to_determinants_val(:,:,ppp) = 0d0
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active_excitation_to_determinants_idx(:,ppp) = 0
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active_excitation_to_determinants_idx(:,ppp) = 0
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@ -852,7 +852,8 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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! Compute overlap with U_in
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! Compute overlap with U_in
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! -------------------------
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! -------------------------
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integer :: coord(2), order(N_st_diag)
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integer :: order(N_st_diag)
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double precision :: cmax
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overlap = -1.d0
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overlap = -1.d0
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do k=1,shift2
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do k=1,shift2
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do i=1,shift2
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do i=1,shift2
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@ -860,10 +861,15 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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enddo
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enddo
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enddo
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enddo
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do k=1,N_st
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do k=1,N_st
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coord = maxloc(overlap)
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cmax = -1.d0
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order( coord(2) ) = coord(1)
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do i=1,shift2
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do i=1,shift2
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overlap(coord(1),i) = -1.d0
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if (overlap(i,k) > cmax) then
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cmax = overlap(i,k)
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order(k) = i
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endif
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enddo
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do i=1,shift2
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overlap(order(k),i) = -1.d0
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enddo
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enddo
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enddo
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enddo
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overlap = y
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overlap = y
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@ -749,7 +749,11 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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if (state_following) then
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if (state_following) then
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integer :: coord(2), order(N_st_diag)
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! Compute overlap with U_in
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! -------------------------
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integer :: order(N_st_diag)
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double precision :: cmax
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overlap = -1.d0
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overlap = -1.d0
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do k=1,shift2
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do k=1,shift2
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do i=1,shift2
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do i=1,shift2
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@ -757,10 +761,15 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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enddo
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enddo
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enddo
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enddo
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do k=1,N_st
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do k=1,N_st
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coord = maxloc(overlap)
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cmax = -1.d0
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order( coord(2) ) = coord(1)
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do i=1,shift2
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do i=1,shift2
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overlap(coord(1),i) = -1.d0
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if (overlap(i,k) > cmax) then
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cmax = overlap(i,k)
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order(k) = i
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endif
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enddo
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do i=1,shift2
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overlap(order(k),i) = -1.d0
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enddo
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enddo
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enddo
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enddo
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overlap = y
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overlap = y
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