General Remarks On Running The Program
  • Examples of using the package MBPT_DomiProd are collected in section Tutorial.
  • The package MBPT_DomiProd consist of several terminal-based programs: tddft_iter, gwa_self_consistent etc.
  • The programs must be compiled before any calculation can be started.
  • Input/output design of the programs is carefully chosen. It facilitates running on big parallel machines, using queues etc.
  • The design is simplistic and seems to be used across many other computational packages, for instance SIESTA, deMon, ADF, NWChem and many others.
  • Programs can be started from every type of terminal applications. A terminal application should allow to change (go to) to any directory of the file system, as well as to create new directories and execute programs.
  • The programs use an input file (named tddft_lr.inp) to set calculation parameters.
  • The input file must be located in the directory where the program is started: current directory.
  • At the beginning of execution, the program would read (input) parameters from the input file.
  • Second step is typically an import of data from external program (for instance SIESTA), according to parameters from input file.
  • The data files from external program must be also present in the current directory.
  • Typically, it is most convenient to assign different directories for different physical systems/situations.
  • Typically, it is most convenient to start new calculation not from scratch, but modifying some working example.
  • In simple cases, it is most convenient to start programs in the same directory, where a DFT package was running.
  • Output data reside in several files and in the standard output stream stdout.
  • Names of generated files are typically printed to stdout.
  • Program can stop before calculation is complete. Examination of program output (stdout and stderr streams) gives the clue on the cause of stop.
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