diff --git a/src/davidson/diagonalization_hcsf_dressed.irp.f b/src/davidson/diagonalization_hcsf_dressed.irp.f index dd12fcd5..63d105e9 100644 --- a/src/davidson/diagonalization_hcsf_dressed.irp.f +++ b/src/davidson/diagonalization_hcsf_dressed.irp.f @@ -265,7 +265,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N ! =================== converged = .False. - + kk=1 do k=N_st+1,N_st_diag do i=1,sze !call random_number(r1) @@ -276,7 +276,11 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N r2 = dtwo_pi*r2 u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st) enddo - u_in(k,k) = u_in(k,k) + 10.d0 + do while(POPCNT(AND(psi_det(1,1,kk),psi_det(1,2,kk))) .ne. 3) + kk=kk+1 + end do + u_in(kk,k) = u_in(kk,k) + 10.d0 + kk=kk+1 enddo do k=1,N_st_diag call normalize(u_in(1,k),sze)