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MRCC fixed
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@ -176,29 +176,27 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
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h_matrix_dressed(1:N_det,1:N_det) = h_matrix_all_dets(1:N_det,1:N_det)
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! do k=1,N_states
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! do j=1,N_det
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! do i=1,N_det
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! h_matrix_dressed(i,j) = h_matrix_dressed(i,j) + &
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! 0.5d0 * (dressing_column_h(i,k) * psi_coef(j,k) + &
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! dressing_column_h(j,k) * psi_coef(i,k))
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! enddo
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! enddo
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! enddo
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integer :: l,jj
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double precision :: f
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do k=1,N_states
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l = dressed_column_idx(k)
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f = 1.d0/psi_coef(l,k)
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if (N_states == 1) then
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integer :: l,jj
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double precision :: f
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l = dressed_column_idx(1)
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f = 0.5d0/psi_coef(l,1)
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do i=1,N_det
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if (i==l) cycle
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h_matrix_dressed(i,l) = h_matrix_dressed(i,l) + dressing_column_h(i,k) *f
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h_matrix_dressed(l,i) = h_matrix_dressed(l,i) + dressing_column_h(i,k) *f
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h_matrix_dressed(l,l) = h_matrix_dressed(l,l) - psi_coef(i,k) * dressing_column_h(i,k) *f*f
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h_matrix_dressed(i,l) = h_matrix_dressed(i,l) + dressing_column_h(i,1) *f
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h_matrix_dressed(l,i) = h_matrix_dressed(l,i) + dressing_column_h(i,1) *f
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enddo
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else
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do k=1,N_states
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do j=1,N_det
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do i=1,N_det
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h_matrix_dressed(i,j) = h_matrix_dressed(i,j) + &
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0.5d0 *(dressing_column_h(i,k) * psi_coef(j,k) + &
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dressing_column_h(j,k) * psi_coef(i,k))
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enddo
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enddo
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enddo
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endif
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enddo
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END_PROVIDER
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@ -16,12 +16,15 @@
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do k=1,N_states
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integer :: jj
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l = dressed_column_idx(k)
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do jj=1,N_det_non_ref
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j = idx_non_ref(jj)
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dressing_column_h(j,k) = delta_ij (k,jj)
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dressing_column_s(j,k) = delta_ij_s2(k,jj)
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dressing_column_h(j,k) = 2.d0 * delta_ij (k,jj)
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dressing_column_s(j,k) = 2.d0 * delta_ij_s2(k,jj)
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dressing_column_h(l,k) -= psi_coef(j,k) * delta_ij(k,jj) /psi_coef(l,k)
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enddo
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enddo
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END_PROVIDER
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@ -281,35 +281,53 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
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if (dressing_state > 0) then
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call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
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psi_coef, size(psi_coef,1), &
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U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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if (N_st == 1) then
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call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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dressing_column_h, size(dressing_column_h,1), s_tmp, size(s_tmp,1), &
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1.d0, W(1,shift+1), size(W,1))
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l = dressed_column_idx(1)
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double precision :: f
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f = 0.5d0/psi_coef(l,1)
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do istate=1,N_st_diag
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do i=1,sze
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W(i,shift+istate) += dressing_column_h(i,1) *f * U(l,shift+istate)
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W(l,shift+istate) += dressing_column_h(i,1) *f * U(i,shift+istate)
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S(i,shift+istate) += dressing_column_s(i,1) *f * U(l,shift+istate)
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S(l,shift+istate) += dressing_column_s(i,1) *f * U(i,shift+istate)
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enddo
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call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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dressing_column_s, size(dressing_column_s,1), s_tmp, size(s_tmp,1), &
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1.d0, S(1,shift+1), size(S,1))
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enddo
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else
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call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
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psi_coef, size(psi_coef,1), &
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U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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dressing_column_h, size(dressing_column_h,1), s_tmp, size(s_tmp,1), &
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1.d0, W(1,shift+1), size(W,1))
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call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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dressing_column_s, size(dressing_column_s,1), s_tmp, size(s_tmp,1), &
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1.d0, S(1,shift+1), size(S,1))
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call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
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dressing_column_h, size(dressing_column_h,1), &
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U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
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dressing_column_h, size(dressing_column_h,1), &
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U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
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1.d0, W(1,shift+1), size(W,1))
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call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
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1.d0, W(1,shift+1), size(W,1))
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call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
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dressing_column_s, size(dressing_column_s,1), &
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U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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call dgemm('T','N', N_st, N_st_diag, sze, 1.d0, &
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dressing_column_s, size(dressing_column_s,1), &
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U(1,shift+1), size(U,1), 0.d0, s_tmp, size(s_tmp,1))
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call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
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1.d0, S(1,shift+1), size(S,1))
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call dgemm('N','N', sze, N_st_diag, N_st, 0.5d0, &
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psi_coef, size(psi_coef,1), s_tmp, size(s_tmp,1), &
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1.d0, S(1,shift+1), size(S,1))
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endif
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endif
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! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
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