Are the -m, --mol options not needed?

[kohei-noda-qcrg]

Descriptions of this issue

• In the DIRAC output, the following data is written. (e.g. UO2 2+)

  Atoms and basis sets
  --------------------
  
  Number of atom types :    2
  Total number of atoms:    3
  
  label    atoms   charge   prim    cont     basis
  ----------------------------------------------------------------------
  U           1      92     472     472      L  - [33s29p20d13f4g2h|33s29p20d13f4g2h]
  O           2       8      66      66      L  - [14s8p3d1f|14s8p3d1f]
  ----------------------------------------------------------------------
                          604     604      L  - large components
  ----------------------------------------------------------------------
  total:      3     108     604     604

If this program reads and parses the above data, does it not require the user to set the -m and -mol options?

Concern

• If a user sets ghost centers or/and point charges, I don't know what outputs will be and how they should be parsed.

[kohei-noda-qcrg]

Is it merely getting the labels and checking the labels are included in all the elemental symbols?

[kohei-noda-qcrg]

Is it merely getting the labels and checking the labels are included in all the elemental symbols? https://github.com/kohei-noda-qcrg/summarize_dirac_dfcoef_coefficients/issues/12#issuecomment-1508996739

No, the user sets the label, and can be any name. https://diracprogram.org/doc/release-23/molecule_and_basis/molecule_using_mol.html#:~:text=The%20code%20will%20identify%20basis%20sets%20based%20on%20the%20nuclear%20charge%2C%20not%20the%20label

[kohei-noda-qcrg]

• This issue was resolved in #34