Function Intercalls

This topic is in transition. As of 1.0, the functionality provided by cp() and cbs() should not be accessed directly. Instead, use the cp kwarg and/or the extended method syntax like 'mp3/aug-cc-pv[dt]z' to energy(), opt(), etc., respectively.

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
Basis Set Superposition Corrections		—	Y	Y	Y
Database — database()	—		Y	Y	Y
Geometry Optimization — optimize() and gradient()	—	—		Y	Y
Complete Basis Set	—	—	—		Y
Single-Point Energy — energy()	—	—	—	—

• 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.