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Function IntercallsΒΆ

For many of the PSI4 Python functions described above, it makes scientific sense that they could be called in combination. For instance, one could optimize all the reagents in a database or compute a counterpoise-corrected interaction energy with an extrapolated method. The table below outlines permitted intercalls between functions, showing that db(opt(cbs(energy()))) is allowed, while db(cp(energy())) is not. This table is not yet validated for calls with cp().

Permitted nesting of Psithon functions
Caller Callee
  cp db opt cbs energy
Counterpoise Correct   Y Y Y
Database   Y Y Y
Optimize   Y Y
Complete Basis Set   Y
  • The command db(opt(cbs(energy()))) is actually expressed as db(..., db_func=opt, opt_func=cbs). The perhaps expected final argument of cbs_func=energy is not necessary since energy() is always the function called by default. Also, the outermost internal function call (db_func above can be called as just func. Several examples of intercalls between Python functions can be found in sample input pywrap_all.
  • All keyword arguments are passed along to each function traversed in the Python driver, so there should be no concern for separating them, grouping them, or designating them for a particular function when undertaking a nested calculation. Where the same keyword is used by multiple functions, prefixes are added, e.g., db_mode and opt_mode.
  • Function intercalls should not be used in sow/reap mode.

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