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Determine formalism in the .out

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  • AntonioGB
    AntonioGB
    AntonioGB
    wrote on last edited by
    #1

    Let's start this section

    Is there a way to tell from the .out if the calculation was performed either in the SCDFT or the SDFT formalism?

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    • GiacomoAmbrogio
      GiacomoAmbrogio
      GiacomoAmbrogio
      Developer
      wrote on last edited by
      #2

      Hi Antonio,
      Unfortunately, I don't think there is any specific print statement in the .out file that indicates if the calculation was run using either SDFT or SCDFT formalism. Maybe in newer versions of the code, we will add more information about this!

      I guess the only way to tell is by looking at the input file. A good practice could be to print the input file at the top of the output in your launch script, so that you always have a reference to your input for each output you generate.

      Giacomo Ambrogio, PhD Student
      Department of Chemistry - University of Torino
      V. Giuria 5, 10125 Torino (Italy)

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