diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index d82d9f84..8a4cb2d2 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -320,10 +320,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s enddo - if (.not.converged) then - iter = itermax-1 - endif - ! Re-contract to u_in ! ----------- @@ -331,7 +327,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s energies(k) = lambda(k) enddo - call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, & + call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, & U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1)) enddo diff --git a/src/Determinants/occ_pattern.irp.f b/src/Determinants/occ_pattern.irp.f index 6abdf13e..3f6a2c87 100644 --- a/src/Determinants/occ_pattern.irp.f +++ b/src/Determinants/occ_pattern.irp.f @@ -186,7 +186,7 @@ end endif enddo j+=1 - if (j>N_det) then + if (j>=N_det) then exit endif enddo