diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index abffcf81..a7bc2b95 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -294,8 +294,8 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s do k=1,N_st_diag do i=1,sze U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k) ) & - * (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz) & - /max(H_jj(i) - lambda (k),1.d-2) + * (1.d0 + s2(k) * U(i,shift2+k) - S(i,shift2+k) - S_z2_Sz & + )/max(H_jj(i) - lambda (k),1.d-2) enddo if (k <= N_st) then residual_norm(k) = u_dot_u(U(1,shift2+k),sze) @@ -305,10 +305,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s endif enddo - write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A20))') iter, to_print(:,1:N_st), '' + write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3,A30))') iter, to_print(:,1:N_st), '' call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) do k=1,N_st - if (residual_norm(k) > 1.e9) then + if (residual_norm(k) > 1.e4) then print *, '' stop 'Davidson failed' endif