diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f index 608b427b..a7c91725 100644 --- a/plugins/MRCC_Utils/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -666,7 +666,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz write(iunit,'(A)') trim(write_buffer) write_buffer = ' Iter' do i=1,N_st - write_buffer = trim(write_buffer)//' Energy S^2 Residual' + write_buffer = trim(write_buffer)//' Energy S^2 Residual ' enddo write(iunit,'(A)') trim(write_buffer) write_buffer = '===== ' @@ -847,36 +847,36 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz ! Compute overlap with U_in ! ------------------------- -! integer :: coord(2), order(N_st_diag) -! overlap = -1.d0 -! do k=1,shift2 -! do i=1,shift2 -! overlap(k,i) = dabs(y(k,i)) -! enddo -! enddo -! do k=1,N_st -! coord = maxloc(overlap) -! order( coord(2) ) = coord(1) -! overlap(coord(1),coord(2)) = -1.d0 -! enddo -! overlap = y -! do k=1,N_st -! l = order(k) -! if (k /= l) then -! y(1:shift2,k) = overlap(1:shift2,l) -! endif -! enddo -! do k=1,N_st -! overlap(k,1) = lambda(k) -! overlap(k,2) = s2(k) -! enddo -! do k=1,N_st -! l = order(k) -! if (k /= l) then -! lambda(k) = overlap(l,1) -! s2(k) = overlap(l,2) -! endif -! enddo + integer :: coord(2), order(N_st_diag) + overlap = -1.d0 + do k=1,shift2 + do i=1,shift2 + overlap(k,i) = dabs(y(k,i)) + enddo + enddo + do k=1,N_st + coord = maxloc(overlap) + order( coord(2) ) = coord(1) + overlap(:,coord(2)) = -1.d0 + enddo + overlap = y + do k=1,N_st + l = order(k) + if (k /= l) then + y(1:shift2,k) = overlap(1:shift2,l) + endif + enddo + do k=1,N_st + overlap(k,1) = lambda(k) + overlap(k,2) = s2(k) + enddo + do k=1,N_st + l = order(k) + if (k /= l) then + lambda(k) = overlap(l,1) + s2(k) = overlap(l,2) + endif + enddo ! Express eigenvectors of h in the determinant basis