diff --git a/plugins/MRCC_Utils/davidson.irp.f b/plugins/MRCC_Utils/davidson.irp.f index 69faf00c..7033ea61 100644 --- a/plugins/MRCC_Utils/davidson.irp.f +++ b/plugins/MRCC_Utils/davidson.irp.f @@ -643,13 +643,12 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz integer :: i,j,k,l,m logical :: converged - double precision, allocatable :: overlap(:,:) double precision :: u_dot_v, u_dot_u integer :: k_pairs, kl integer :: iter2 - double precision, allocatable :: W(:,:), U(:,:), R(:,:), S(:,:) + double precision, allocatable :: W(:,:), U(:,:), S(:,:) double precision, allocatable :: y(:,:), h(:,:), lambda(:), s2(:) double precision, allocatable :: c(:), s_(:,:), s_tmp(:,:) double precision :: diag_h_mat_elem @@ -660,7 +659,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz integer :: shift, shift2, itermax include 'constants.include.F' - !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, R, S, y, h, lambda + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, S, y, h, lambda if (N_st_diag > sze) then stop 'error in Davidson : N_st_diag > sze' endif @@ -905,8 +904,8 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz deallocate ( & W, residual_norm, & - U, overlap, & - R, c, S, & + U, & + c, S, & h, & y, s_, s_tmp, & lambda &