PRIVECのfunction番号が飛び飛びのとき、次の原子かどうかを誤判定することがある

以下の様なデータがあったとき、function1-9とfunction10-18は別のF原子だが、Electronic eigenvalue no. 9のfunction13を読むとき、function9と別の原子であることを認識できない

* Electronic eigenvalue no.  8: -0.5401414906246
====================================================
       1  L A  F  s       0.0000247091  0.0000243682 -0.0000575750  0.0001272630
       2  L A  F  s      -0.0000395478 -0.0000390021  0.0000921506 -0.0002036885
       3  L A  F  s      -0.0002005610 -0.0001977936  0.0004673287 -0.0010329775
       4  L A  F  px     -0.1514111197  0.3346772729 -0.0649803153 -0.0640836857
       5  L A  F  py      0.3346772760  0.1514111192  0.0640836857 -0.0649803144
       6  L A  F  pz      0.0002240385  0.0002209472 -0.0005220339  0.0011538973
       7  L A  F  px     -0.1192582061  0.2636068688 -0.0511814181 -0.0504751923
       8  L A  F  py      0.2636068713  0.1192582056  0.0504751924 -0.0511814174
       9  L A  F  pz      0.0002447764  0.0002413989 -0.0005703553  0.0012607064
      10  L A  F  s       0.0000247091  0.0000243682 -0.0000575750  0.0001272630
      11  L A  F  s      -0.0000395478 -0.0000390021  0.0000921506 -0.0002036885
      12  L A  F  s      -0.0002005610 -0.0001977936  0.0004673287 -0.0010329775
      13  L A  F  px      0.1514111197 -0.3346772729  0.0649803153  0.0640836856
      14  L A  F  py     -0.3346772760 -0.1514111191 -0.0640836857  0.0649803144
      15  L A  F  pz     -0.0002240385 -0.0002209472  0.0005220339 -0.0011538973
      16  L A  F  px      0.1192582061 -0.2636068688  0.0511814182  0.0504751923
      17  L A  F  py     -0.2636068713 -0.1192582056 -0.0504751924  0.0511814174
      18  L A  F  pz     -0.0002447764 -0.0002413989  0.0005703553 -0.0012607064

* Electronic eigenvalue no.  9: -0.5381797880061
====================================================
       4  L A  F  px      0.0554703047 -0.3562627356  0.0835271067 -0.0769184272
       5  L A  F  py      0.3562627338  0.0554703022 -0.0769184267 -0.0835271054
       7  L A  F  px      0.0438723023 -0.2817735818  0.0660628510 -0.0608359466
       8  L A  F  py      0.2817735804  0.0438723003 -0.0608359461 -0.0660628500
      13  L A  F  px     -0.0554703047  0.3562627356 -0.0835271066  0.0769184272
      14  L A  F  py     -0.3562627339 -0.0554703022  0.0769184267  0.0835271054
      16  L A  F  px     -0.0438723023  0.2817735818 -0.0660628510  0.0608359466
      17  L A  F  py     -0.2817735804 -0.0438723003  0.0608359461  0.0660628500

そのため以下のfunctionsの数が異なるという実行時エラーが発生する

$ sum_dirac_dfcoef -i F2_F2.out
Traceback (most recent call last):
  File "/home/noda/.pyenv/versions/3.9.15/bin/sum_dirac_dfcoef", line 8, in <module>
    sys.exit(main())
  File "/home/noda/develop/sum_dirac_dfcoef/src/sum_dirac_dfcoef/sum_dirac_dfcoef.py", line 24, in main
    privec_processor.read_privec_data_wrapper()
  File "/home/noda/develop/sum_dirac_dfcoef/src/sum_dirac_dfcoef/privec_reader.py", line 263, in read_privec_data_wrapper
    self.read_privec_data()
  File "/home/noda/develop/sum_dirac_dfcoef/src/sum_dirac_dfcoef/privec_reader.py", line 100, in read_privec_data
    self.add_coefficient(line_str)
  File "/home/noda/develop/sum_dirac_dfcoef/src/sum_dirac_dfcoef/privec_reader.py", line 213, in add_coefficient
    self.current_atom_info.decrement_function(gto_type)
  File "/home/noda/develop/sum_dirac_dfcoef/src/sum_dirac_dfcoef/atoms.py", line 33, in decrement_function
    raise ValueError(msg)
ValueError: Too many functions detected. self.functions[px] must be >= 0, but got -1

事前に各原子のfunctionsの数を調べておけば、次の原子に更新するべきタイミングが分かるはず

RQC-HU / sum_dirac_dfcoef

PRIVECのfunction番号が飛び飛びのとき、次の原子かどうかを誤判定することがある #92