template.py

class template.Template

This class holds data obtained by the LoProp transformation. Each template depends on 5 variables.

Variable	Choices	Type
Model:	TIP3P / OLAV	string
Method:	HF	string
Basis:	PVDZ/ANOPVDZ/ANOPVTZ	string
LoProp:	True/False	bool
Frequency:	Field \(\omega\)	string

>>> temp = Template().get()
>>> print temp ("O1", "charge") 
0.0

>>> temp = Template().get( model = "TIP3P", method = "HF",
        basis = "ANOPVDZ", dist = True, freq = "0.0"  )
>>> print temp ("O1", "charge") 
-0.678