Wrong assumption for LUMO

[cpignedoli]

In many cases a CP2K calculation will not have "ADDED_MOS" and the assumption LUMO = nel+1 is wrong

aiida-cp2k/aiida_cp2k/parsers/__init__.py

Line 148 in 3807418

lumo_spin1_idx = result_dict["init_nel_spin1"]

One should check if nel-alpha < len(neig_spin1)
if true we can assume LUMO_alpha as eig_alpha[nel_alpha] and the same for LUMO_beta (if UKS)
if not the calculation did not have added_mos still a GAP could be available (e.g. if MO_CUBES with NLUMO>0 was specified)
and one could parse:

patch for the wrong gap in the parser

gap =[]
for line in lines: # lines of aiida.out
    if line.startswith(' HOMO - LUMO gap'):
        gap.append(float(line.split()[-1]))
if dft_type == 'UKS':
  html +=  "<b>Gap spin1: </b> %s (eV)<br>" % round(gap[0],3)
  html +=  "<b>Gap spin2: </b> %s (eV)<br>" % round(gap[1],3)
else:
   html +=  "<b>Gap: </b> %s (eV)<br>" % round(gap[0],3)