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https://github.com/LCPQ/quantum_package
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S2 is selected by Davidson
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@ -96,14 +96,15 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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integer :: k_pairs, kl
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integer :: iter2
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double precision, allocatable :: W(:,:,:), U(:,:,:), R(:,:), S(:,:,:)
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double precision, allocatable :: y(:,:,:,:), h(:,:,:,:), lambda(:), s2(:)
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double precision, allocatable :: c(:), H_small(:,:)
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double precision, allocatable :: W(:,:), U(:,:), R(:,:), S(:,:)
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double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:)
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double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:)
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double precision :: diag_h_mat_elem
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double precision, allocatable :: residual_norm(:)
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character*(16384) :: write_buffer
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double precision :: to_print(3,N_st)
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double precision :: cpu, wall
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integer :: shift, shift2
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include 'constants.include.F'
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, S, y, h, lambda
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@ -153,17 +154,18 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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allocate( &
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kl_pairs(2,N_st_diag*(N_st_diag+1)/2), &
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W(sze_8,N_st_diag,davidson_sze_max), &
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U(sze_8,N_st_diag,davidson_sze_max), &
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W(sze_8,N_st_diag*davidson_sze_max), &
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U(sze_8,N_st_diag*davidson_sze_max), &
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R(sze_8,N_st_diag), &
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S(sze_8,N_st_diag,davidson_sze_max), &
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h(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), &
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y(N_st_diag,davidson_sze_max,N_st_diag,davidson_sze_max), &
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S(sze_8,N_st_diag*davidson_sze_max), &
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h(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
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y(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
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s_(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
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s_tmp(N_st_diag*davidson_sze_max,N_st_diag*davidson_sze_max), &
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residual_norm(N_st_diag), &
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overlap(N_st_diag,N_st_diag), &
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c(N_st_diag*davidson_sze_max), &
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H_small(N_st_diag,N_st_diag), &
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s2(N_st_diag), &
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s2(N_st_diag*davidson_sze_max), &
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lambda(N_st_diag*davidson_sze_max))
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ASSERT (N_st > 0)
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@ -203,16 +205,21 @@ 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 i=1,sze
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U(i,k,1) = u_in(i,k)
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U(i,k) = u_in(i,k)
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enddo
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enddo
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do iter=1,davidson_sze_max-1
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shift = N_st_diag*(iter-1)
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shift2 = N_st_diag*iter
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! Compute |W_k> = \sum_i |i><i|H|u_k>
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! -----------------------------------------
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call H_S2_u_0_nstates(W(1,1,iter),S(1,1,iter),U(1,1,iter),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
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call H_S2_u_0_nstates(W(1,shift+1),S(1,shift+1),U(1,shift+1),H_jj,S2_jj,sze,dets_in,Nint,N_st_diag,sze_8)
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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@ -232,56 +239,95 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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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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call dgemm('T','N', shift2, N_st_diag, sze, &
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1.d0, U, size(U,1), W(1,shift+1), size(W,1), &
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0.d0, h(1,shift+1), size(h,1))
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call dgemm('T','N', shift2, N_st_diag, sze, &
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1.d0, U, size(U,1), S(1,shift+1), size(S,1), &
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0.d0, s_(1,shift+1), size(s_,1))
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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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call lapack_diag(lambda,y,h,size(h,1),shift2)
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! Compute S2 for each eigenvector
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! -------------------------------
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call dgemm('N','N',shift2,shift2,shift2, &
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1.d0, s_, size(s_,1), y, size(y,1), &
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0.d0, s_tmp, size(s_tmp,1))
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call dgemm('T','N',shift2,shift2,shift2, &
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1.d0, y, size(y,1), s_tmp, size(s_tmp,1), &
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0.d0, s_, size(s_,1))
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do k=1,shift2
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s2(k) = s_(k,k) + S_z2_Sz
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enddo
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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) < 0.3d0)
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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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do l=k+1,shift2
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if (state_ok(l)) then
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call dswap(shift2, y(1,k), 1, y(1,l), 1)
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call dswap(1, s2(k), 1, s2(l), 1)
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call dswap(1, lambda(k), 1, lambda(l), 1)
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state_ok(k) = .True.
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state_ok(l) = .False.
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exit
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endif
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enddo
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endif
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enddo
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endif
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! Express eigenvectors of h in the determinant basis
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! --------------------------------------------------
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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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S(i,k,iter+1) = 0.d0
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enddo
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enddo
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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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! 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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! S(i,k,iter+1) = W(i,k,iter+1) + S(i,l,iter2)*y(l,iter2,k,1)
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! enddo
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! do i=1,sze
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! U(i,shift2+k) = 0.d0
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! W(i,shift2+k) = 0.d0
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! S(i,shift2+k) = 0.d0
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! enddo
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! do l=1,N_st_diag*iter
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! do i=1,sze
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! U(i,shift2+k) = U(i,shift2+k) + U(i,l)*y(l,k)
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! W(i,shift2+k) = W(i,shift2+k) + W(i,l)*y(l,k)
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! S(i,shift2+k) = S(i,shift2+k) + S(i,l)*y(l,k)
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! enddo
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! enddo
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! enddo
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!
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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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call dgemm('N','N',sze,N_st_diag,1, &
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1.d0, S, size(S,1), y, size(y,1)*size(y,2), 0.d0, S(1,1,iter+1), size(S,1))
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call dgemm('N','N', sze, N_st_diag, shift2, &
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1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
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call dgemm('N','N', sze, N_st_diag, shift2, &
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1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
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call dgemm('N','N', sze, N_st_diag, shift2, &
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1.d0, S, size(S,1), y, size(y,1), 0.d0, S(1,shift2+1), size(S,1))
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! Compute residual vector
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! -----------------------
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do k=1,N_st_diag
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s2(k) = u_dot_v(U(1,k,iter+1), S(1,k,iter+1), sze) + S_z2_Sz
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enddo
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! do k=1,N_st_diag
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! print *, s2(k)
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! s2(k) = u_dot_v(U(1,shift2+k), S(1,shift2+k), sze) + S_z2_Sz
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! print *, s2(k)
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! print *, ''
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! pause
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! enddo
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do k=1,N_st_diag
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do i=1,sze
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R(i,k) = (lambda(k) * U(i,k,iter+1) - W(i,k,iter+1) ) &
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* (1.d0 + s2(k) * U(i,k,iter+1) - S(i,k,iter+1) - S_z2_Sz)
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R(i,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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enddo
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if (k <= N_st) then
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residual_norm(k) = u_dot_u(R(1,k),sze)
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@ -305,7 +351,7 @@ 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 i=1,sze
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U(i,k,iter+1) = - R(i,k)/max(H_jj(i) - lambda(k),1.d-2)
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U(i,shift2+k) = - R(i,k)/max(H_jj(i) - lambda(k),1.d-2)
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enddo
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enddo
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@ -314,33 +360,31 @@ 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 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 l=1,N_st_diag*iter
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! c(1) = u_dot_v(U(1,shift2+k),U(1,l),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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! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,l)
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! enddo
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! enddo
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! enddo
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!
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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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U(1,shift2+k),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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c,1,1.d0,U(1,shift2+k),1)
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!
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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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! c(1) = u_dot_v(U(1,shift2+k),U(1,shift2+l),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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! U(i,k,iter+1) = U(i,shift2+k) - c(1) * U(i,shift2+l)
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! enddo
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! enddo
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!
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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 dgemv('T',sze,k-1,1.d0,U(1,shift2+1),size(U,1), &
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U(1,shift2+k),1,0.d0,c,1)
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call dgemv('N',sze,k-1,-1.d0,U(1,shift2+1),size(U,1), &
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c,1,1.d0,U(1,shift2+k),1)
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call normalize( U(1,k,iter+1), sze )
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call normalize( U(1,shift2+k), sze )
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enddo
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enddo
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@ -354,23 +398,19 @@ 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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energies(k) = lambda(k)
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do i=1,sze
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u_in(i,k) = 0.d0
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enddo
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enddo
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! do k=1,N_st_diag
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! do i=1,sze
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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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! do l=1,iter*N_st_diag
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! u_in(i,k) += U(i,l)*y(l,k)
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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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U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
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enddo
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@ -386,9 +426,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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kl_pairs, &
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W, residual_norm, &
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U, overlap, &
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R, c, &
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R, c, S, &
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h, &
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y, &
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y, s_, s_tmp, &
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lambda &
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)
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end
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@ -55,6 +55,10 @@ END_PROVIDER
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if (diag_algorithm == "Davidson") then
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! call davidson_diag(psi_det,CI_eigenvectors,CI_electronic_energy, &
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! size(CI_eigenvectors,1), &
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! N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,output_determinants)
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!
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call davidson_diag_HS2(psi_det,CI_eigenvectors, &
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size(CI_eigenvectors,1),CI_electronic_energy, &
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N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,output_determinants)
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@ -145,71 +149,6 @@ END_PROVIDER
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deallocate(eigenvectors,eigenvalues)
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endif
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if( s2_eig.and.(N_states_diag > 1).and.(N_det >= N_states_diag) )then
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! Diagonalizing S^2 within the "n_states_diag" states found
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allocate(s2_eigvalues(N_states_diag), e_array(N_states_diag))
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call diagonalize_s2_betweenstates(psi_det,CI_eigenvectors,N_det,size(psi_det,3), &
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size(CI_eigenvectors,1),min(n_states_diag,n_det),s2_eigvalues)
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double precision, allocatable :: psi_coef_tmp(:,:)
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allocate(psi_coef_tmp(psi_det_size,N_states_diag))
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do j = 1, N_states_diag
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do i = 1, N_det
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psi_coef_tmp(i,j) = CI_eigenvectors(i,j)
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enddo
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enddo
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call u_0_H_u_0(e_array,psi_coef_tmp,n_det,psi_det,N_int,N_states_diag,psi_det_size)
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! Browsing the "n_states_diag" states and getting the lowest in energy "n_states" ones that have the S^2 value
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! closer to the "expected_s2" set as input
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allocate(index_good_state_array(N_det),good_state_array(N_det))
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good_state_array = .False.
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i_state = 0
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do j = 1, N_states_diag
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if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then
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good_state_array(j) = .True.
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i_state +=1
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index_good_state_array(i_state) = j
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endif
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enddo
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! Sorting the i_state good states by energy
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allocate(iorder(i_state))
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do j = 1, i_state
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do i = 1, N_det
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CI_eigenvectors(i,j) = psi_coef_tmp(i,index_good_state_array(j))
|
||||
enddo
|
||||
CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(j))
|
||||
CI_electronic_energy(j) = e_array(j)
|
||||
iorder(j) = j
|
||||
enddo
|
||||
call dsort(e_array,iorder,i_state)
|
||||
do j = 1, i_state
|
||||
CI_electronic_energy(j) = e_array(j)
|
||||
CI_eigenvectors_s2(j) = s2_eigvalues(index_good_state_array(iorder(j)))
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors(i,j) = psi_coef_tmp(i,index_good_state_array(iorder(j)))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Then setting the other states without any specific energy order
|
||||
i_other_state = 0
|
||||
do j = 1, N_states_diag
|
||||
if(good_state_array(j))cycle
|
||||
i_other_state +=1
|
||||
do i = 1, N_det
|
||||
CI_eigenvectors(i,i_state + i_other_state) = psi_coef_tmp(i,j)
|
||||
enddo
|
||||
CI_eigenvectors_s2(i_state + i_other_state) = s2_eigvalues(j)
|
||||
CI_electronic_energy(i_state + i_other_state) = e_array(i_state + i_other_state)
|
||||
enddo
|
||||
deallocate(iorder,e_array,index_good_state_array,good_state_array,psi_coef_tmp)
|
||||
|
||||
deallocate(s2_eigvalues)
|
||||
|
||||
endif
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
subroutine diagonalize_CI
|
||||
|
Loading…
Reference in New Issue
Block a user