src.qchemio Namespace Reference

Classes
class	QCIn_Reader
	Finite state machine for parsing Q-Chem input files. More...

Functions
def	QChem_Dielectric_Energy (fnm, wq)

Variables
	logger = getLogger(__name__)
list	ndtypes = [None]
	Types of counterpoise correction cptypes = [None, 'BASS', 'BASSP'] Types of NDDO correction. More...
dictionary	pdict
	Section -> Interaction type dictionary. More...

Function Documentation

QChem_Dielectric_Energy()

def src.qchemio.QChem_Dielectric_Energy	(		fnm,
			wq
	)

Definition at line 76 of file qchemio.py.

Here is the call graph for this function:

Variable Documentation

logger

src.qchemio.logger = getLogger(__name__)

Definition at line 13 of file qchemio.py.

ndtypes

list src.qchemio.ndtypes = [None]

Types of counterpoise correction cptypes = [None, 'BASS', 'BASSP'] Types of NDDO correction.

Definition at line 18 of file qchemio.py.

pdict

dictionary src.qchemio.pdict

Initial value:

=  {'BASS':{0:'A', 1:'C'},
         'BASSP' :{0:'A', 1:'B', 2:'C'}
         }

Section -> Interaction type dictionary.

fdict = { 'basis' : bastypes } Interaction type -> Parameter Dictionary.

Definition at line 25 of file qchemio.py.