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Minor changes
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@ -294,8 +294,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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do k=1,N_st_diag
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do k=1,N_st_diag
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do i=1,sze
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do i=1,sze
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U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
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U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) &
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* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz) &
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* (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz &
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/max(H_jj(i) - lambda (k),1.d-2)
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)/max(H_jj(i) - lambda (k),1.d-2)
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enddo
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enddo
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if (k <= N_st) then
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if (k <= N_st) then
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residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
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residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
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@ -305,10 +305,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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endif
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endif
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enddo
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enddo
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write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A20))') iter, to_print(:,1:N_st), ''
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write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A30))') iter, to_print(:,1:N_st), ''
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call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
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call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged)
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do k=1,N_st
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do k=1,N_st
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if (residual_norm(k) > 1.e9) then
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if (residual_norm(k) > 1.e4) then
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print *, ''
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print *, ''
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stop 'Davidson failed'
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stop 'Davidson failed'
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endif
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endif
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