mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-23 21:03:54 +01:00
Add oscilator forces in python
This commit is contained in:
parent
1a61c2c6a7
commit
0fae0313b9
@ -142,11 +142,11 @@ class dataFileBase(object):
|
||||
if value is not None:
|
||||
f.write("# {:9s}: {}\n".format(key,value))
|
||||
f.write("""
|
||||
# Initial state Final state Energies (eV)
|
||||
####################### ####################### #################
|
||||
# Number Spin Symm Number Spin Symm E_{:5s} Corr\n""".format(self.GetFileType().name.lower()))
|
||||
# Initial state Final state Energies (eV) Oscilator forces
|
||||
####################### ####################### ################# ###################
|
||||
# Number Spin Symm Number Spin Symm E_{:5s} Corr \n""".format(self.GetFileType().name.lower()))
|
||||
for ex in self.excitations:
|
||||
mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:8s}{}\n".format(str(ex.initial.number),str(ex.initial.multiplicity),ex.initial.symetry,str(ex.final.number),str(ex.final.multiplicity),ex.final.symetry,str(ex.value) if ex.value is not None else "_",str(ex.corrected) if ex.corrected is not None else "_")
|
||||
mystr=" {:8s}{:7s}{:10s}{:8s}{:6s}{:13s}{:8s}{:8s}{}\n".format(str(ex.initial.number),str(ex.initial.multiplicity),ex.initial.symetry,str(ex.final.number),str(ex.final.multiplicity),ex.final.symetry,str(ex.value) if ex.value is not None else "_",str(ex.corrected) if ex.corrected is not None else "_",str(ex.OscilatorForces) if ex.OscilatorForces is not None else "_")
|
||||
f.write(mystr)
|
||||
class method:
|
||||
def __init__(self,name, *args):
|
||||
@ -238,4 +238,5 @@ class excitationValue(excitationBase):
|
||||
def __init__(self,initial, final, value,*args):
|
||||
super(excitationValue,self).__init__(initial, final)
|
||||
self.value = value
|
||||
self.corrected=args[0] if len(args)>0 else None
|
||||
self.Corrcorrectedection=args[0] if len(args)>0 else None
|
||||
self.OscilatorForces=args[1] if len(args)>1 else None
|
||||
|
Loading…
Reference in New Issue
Block a user