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Davidson slow but working
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@ -380,31 +380,32 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
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! ===================
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converged = .False.
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do k=N_st+1,N_st_diag
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do i=1,sze
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call RANDOM_NUMBER(u_in(i,k))
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u_in(i,k) = u_in(i,k) - 0.5d0
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enddo
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! Gram-Schmidt
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! ------------
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call dgemv('T',sze,k-1,1.d0,u_in,size(u_in,1), &
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u_in(1,k),1,0.d0,c,1)
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call dgemv('N',sze,k-1,-1.d0,u_in,size(u_in,1), &
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c,1,1.d0,u_in(1,k),1)
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call normalize( u_in(1,k), sze )
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enddo
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do while (.not.converged)
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do k=1,N_st
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do k=1,N_st_diag
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do i=1,sze
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U(i,k,1) = u_in(i,k)
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enddo
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enddo
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do k=N_st+1,N_st_diag
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do i=1,sze
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call RANDOM_NUMBER(U(i,k,1))
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U(i,k,1) = U(i,k,1) - 0.5d0
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enddo
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enddo
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! Compute overlap matrix Ut.U to orthonormalize U
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! -----------------------------------------------
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call DGEMM('T','N', N_st_diag, N_st_diag, sze, &
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1.d0, U(1,1,1), size(U,1), U(1,1,1), size(U,1), &
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0.d0, overlap, size(overlap,1))
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call ortho_lowdin(overlap,size(overlap,1),N_st_diag,U,size(U,1),sze)
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do iter=1,davidson_sze_max-1
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! Compute |W_k> = \sum_i |i><i|H|u_k>
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@ -416,10 +417,25 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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! -------------------------------------------
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!
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! do l=1,N_st_diag
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! do k=1,N_st_diag
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! do iter2=1,iter-1
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! h(k,iter2,l,iter) = u_dot_v(U(1,k,iter2),W(1,l,iter),sze)
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! h(k,iter,l,iter2) = h(k,iter2,l,iter)
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! enddo
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! enddo
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! do k=1,l
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! h(k,iter,l,iter) = u_dot_v(U(1,k,iter),W(1,l,iter),sze)
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! h(l,iter,k,iter) = h(k,iter,l,iter)
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! enddo
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! enddo
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call dgemm('T','N', N_st_diag*iter, N_st_diag, sze, &
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1.d0, U, size(U,1), W(1,1,iter), size(W,1), &
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0.d0, h(1,1,1,iter), size(h,1)*size(h,2))
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! Diagonalize h
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! -------------
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call lapack_diag(lambda,y,h,N_st_diag*davidson_sze_max,N_st_diag*iter)
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@ -427,10 +443,27 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
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! Express eigenvectors of h in the determinant basis
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! --------------------------------------------------
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call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, &
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1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1))
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call dgemm('N','N',sze,N_st_diag,N_st_diag*iter, &
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1.d0, W, size(W,1), y, size(y,1)*size(y,2), 0.d0, W(1,1,iter+1), size(W,1))
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do k=1,N_st_diag
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do i=1,sze
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U(i,k,iter+1) = 0.d0
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W(i,k,iter+1) = 0.d0
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enddo
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do iter2=1,iter
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do l=1,N_st_diag
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do i=1,sze
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U(i,k,iter+1) = U(i,k,iter+1) + U(i,l,iter2)*y(l,iter2,k,1)
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W(i,k,iter+1) = W(i,k,iter+1) + W(i,l,iter2)*y(l,iter2,k,1)
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enddo
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enddo
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enddo
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enddo
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! call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, &
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! 1.d0, U, size(U,1), y, size(y,1)*size(y,2), 0.d0, U(1,1,iter+1), size(U,1))
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! call dgemm('N','N',sze,N_st_diag,N_st_diag*iter, &
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! 1.d0, W, size(W,1), y, size(y,1)*size(y,2), 0.d0, W(1,1,iter+1), size(W,1))
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! Compute residual vector
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! -----------------------
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@ -452,7 +485,6 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
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exit
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endif
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! Davidson step
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! -------------
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@ -466,14 +498,33 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
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! ------------
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do k=1,N_st_diag
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! do iter2=1,iter
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! do l=1,N_st_diag
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! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter2),sze)
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! do i=1,sze
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! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter2)
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! enddo
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! enddo
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! enddo
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call dgemv('T',sze,N_st_diag*iter,1.d0,U,size(U,1), &
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U(1,k,iter+1),1,0.d0,c,1)
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call dgemv('N',sze,N_st_diag*iter,-1.d0,U,size(U,1), &
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c,1,1.d0,U(1,k,iter+1),1)
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call dgemv('T',sze,N_st_diag,1.d0,U(1,1,iter+1),size(U,1), &
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! do l=1,k-1
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! c(1) = u_dot_v(U(1,k,iter+1),U(1,l,iter+1),sze)
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! do i=1,sze
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! U(i,k,iter+1) = U(i,k,iter+1) - c(1) * U(i,l,iter+1)
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! enddo
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! enddo
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call dgemv('T',sze,k-1,1.d0,U(1,1,iter+1),size(U,1), &
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U(1,k,iter+1),1,0.d0,c,1)
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call dgemv('N',sze,k-1,-1.d0,U(1,1,iter+1),size(U,1), &
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c,1,1.d0,U(1,k,iter+1),1)
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call normalize( U(1,k,iter+1), sze )
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enddo
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@ -489,9 +540,21 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia
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do k=1,N_st_diag
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energies(k) = lambda(k)
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enddo
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call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
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U, size(U,1), y, size(y,1)*size(y,2), &
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0.d0, u_in, size(u_in,1))
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do k=1,N_st_diag
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do i=1,sze
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u_in(i,k) = 0.d0
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do iter2=1,iter
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do l=1,N_st_diag
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u_in(i,k) += U(i,l,iter2)*y(l,iter2,k,1)
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enddo
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enddo
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enddo
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enddo
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! call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, &
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! U, size(U,1), y, N_st_diag*davidson_sze_max, &
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! 0.d0, u_in, size(u_in,1))
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enddo
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@ -13,6 +13,7 @@ BEGIN_PROVIDER [ integer, davidson_sze_max ]
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END_DOC
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ASSERT (davidson_sze_max <= davidson_iter_max)
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davidson_sze_max = max(8,2*N_states_diag)
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davidson_sze_max = 3
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END_PROVIDER
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