search

rpmuller / pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
http://pyquante.sourceforge.net
Other
150 stars 63 forks source link

A little question on the names of the functions #5

Open lcr1103 opened 5 years ago

lcr1103 commented 5 years ago

This package is quite a excellent one but the functions are acronym combination which makes me confused. For instance in the class(molecule): there are bbox,bounds.... Is there a description on these names?

rpmuller commented 5 years ago

Sorry for the confusion. I’ll try to get some more complete description of the variables. In the meantime, “bbox” refers to the bounding box, which is the box that bounds the molecular coordinates in the Cartesian directions. Computing the bounding box is a common function in graphics routines, and I forgot that the term wasn’t generally well known.