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Removed state-following in MRCC
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@ -784,7 +784,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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if (s2_eig) then
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logical :: state_ok(N_st_diag*davidson_sze_max)
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do k=1,shift2
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state_ok(k) = (dabs(s2(k)-expected_s2) < 0.6d0)
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state_ok(k) = (dabs(s2(k)-expected_s2) < 1.d0)
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enddo
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do k=1,shift2
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if (.not. state_ok(k)) then
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@ -803,39 +803,39 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
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endif
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! Compute overlap with U_in
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! -------------------------
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integer :: coord(2), order(N_st_diag)
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overlap = -1.d0
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do k=1,shift2
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do i=1,shift2
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overlap(k,i) = dabs(y(k,i))
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enddo
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enddo
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do k=1,N_st
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coord = maxloc(overlap)
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order( coord(2) ) = coord(1)
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overlap(coord(1),coord(2)) = -1.d0
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enddo
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overlap = y
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do k=1,N_st
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l = order(k)
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if (k /= l) then
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y(1:shift2,k) = overlap(1:shift2,l)
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endif
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enddo
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do k=1,N_st
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overlap(k,1) = lambda(k)
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overlap(k,2) = s2(k)
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enddo
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do k=1,N_st
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l = order(k)
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if (k /= l) then
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lambda(k) = overlap(l,1)
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s2(k) = overlap(l,2)
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endif
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enddo
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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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! overlap = -1.d0
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! do k=1,shift2
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! do i=1,shift2
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! overlap(k,i) = dabs(y(k,i))
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! enddo
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! enddo
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! do k=1,N_st
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! coord = maxloc(overlap)
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! order( coord(2) ) = coord(1)
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! overlap(coord(1),coord(2)) = -1.d0
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! enddo
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! overlap = y
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! do k=1,N_st
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! l = order(k)
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! if (k /= l) then
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! y(1:shift2,k) = overlap(1:shift2,l)
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! endif
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! enddo
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! do k=1,N_st
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! overlap(k,1) = lambda(k)
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! overlap(k,2) = s2(k)
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! enddo
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! do k=1,N_st
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! l = order(k)
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! if (k /= l) then
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! lambda(k) = overlap(l,1)
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! s2(k) = overlap(l,2)
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! endif
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! enddo
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! Express eigenvectors of h in the determinant basis
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