diff --git a/src/atom_grb.F b/src/atom_grb.F index 615bf95ccf..adafec758e 100644 --- a/src/atom_grb.F +++ b/src/atom_grb.F @@ -422,11 +422,11 @@ CONTAINS ! generate polarization sets maxl = atom%state%maxl_occ CALL section_vals_val_get(grb_section, "NUM_GTO_POLARIZATION", i_val=num_gto) + num_pol = num_gto IF (num_gto > 0) THEN IF (iw > 0) THEN WRITE (iw, '(/,A)') " Polarization basis set " END IF - num_pol = num_gto ALLOCATE (pbasis(num_gto, num_gto, 0:7), alp(num_gto)) pbasis = 0.0_dp ! optimize exponents