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useful_commands.md

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Initial sequence

  • rm -rf directory_name/ -> remove the directory with the program outs.
  • mctdh85 -w -mnd input_file.inp -> run the input_file (uncomment the geninwf keyword and comment the propagation keyword).
  • cd directory_name/ -> enter to the directory with the program outs.
  • vi log -> show the log file to see what the program did.
  • showsys85 -rst -> the flag -rst is added to say to mctdh that show the restar initial wave function.
  • mctdh85 -w input_file.inp -> run again the input file (uncomment the keyword propagation and comment the keyword eninwf).
  • showd1d85 -a f1 -> show the temporal evolution of the coordenate 1 (f1 denote GOF 1) of the probability density. Press enter to see the evolution.
  • showd1d85 -a f2 -> show the temporal evolution of the coordenate 2 (f2 denote GOF 2) of the probability density. Press enter to see the evolution.
  • mctdh85 -w -c -tfinal 4.0 input_file.inp -> run again the input file (uncomment the propagation keyword and comment the geninwf keyword). The flag -c allow that mctdh take the restart data and will continue the propagation with that initial wave function. The flag -tfinal 4.0 denote that the program run until the final time equal to 4 femtosecond (1[fs] = 10^-15[s]).

flags to run with mctdh85 command

  • -p alpha 1.1 input_file.inp -> -p is used to assign the 1.1 value to alpha variable for use it in operator_file.op.

scripts

  • showsys85 -> Enables 2D plotting of the wavefunction or PES.
  • showd1d85 -> To selectively plot 1-dimensional densitites.
  • crosscorr85 -> Calculates the cross-correlation function c(t) = <psi_ref(0)|psi(t)>.
  • plauto -> Plot of the absolut value of the autocorrelation function.
  • autospec85 -> Computation of the spectrum by Fourier-transforming the autocorrelation function.
  • plspec -> Plot of the spectrum obtained from a fourier transform of the autocorrelation function.
  • plnat -> Natural population. Also we can use the script rdcheck85. Plot of the natural populations for a given state and mode.
  • rdcheck85 -> Reads the check-file. Analyses the state population and natural weights.

Notes

  • directory_name/restart -> have the initial wave function (at zero time).
  • directory_name/oper -> have information about operators.