Improve flexibility of subcommands

dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method

GNU Lesser General Public License v3.0

25 stars 19 forks source link

Improve flexibility of subcommands #43

Closed vanderhe closed 1 year ago

vanderhe commented 1 year ago

Establishes two generalizations:

[x] allow for negative CAM-alpha and -beta values (necessary for SRSH-functionals)
[x] make maximum number of SCF steps and SCF convergence tolerance accessible from the user's perspective (skdef.hsd)

OnecenterParameters {

  C {
    .
    Calculator = SlaterAtom {
      MaxSCFIterations = 30       # default: 120
      SCFTolerance = 1e-08        # default: 1e-10 a.u.
      .
      .
      }
    }
  }
}

Builds upon #40, therefore ideally to be merged afterwards. Closes #45. Closes #46.

aradi commented 1 year ago

Very good idea! I am absolutely fine with this PR. Could you rebase and squash it, and then I'll merge.

vanderhe commented 1 year ago

Very good idea! I am absolutely fine with this PR. Could you rebase and squash it, and then I'll merge.

@aradi Thx, rebased on main and ready to go from my side. Shall I still squash the remaining two commits into one? Since they are dealing with two disjoint features.