PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-11-04 13:13:55 +01:00
Code Releases Activity

Fix correction

Browse Source
This commit is contained in:
Mickaël Véril 2019-11-25 11:47:24 +01:00
parent b2120ac79e
commit 2c63a4dfdc
1 changed files with 5 additions and 6 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
tools/lib/data.py
View File

@ -1,5 +1,5 @@
from collections import OrderedDict
from enum import IntEnum,auto,unique
from enum import IntEnum,auto,unique,IntFlag
from .Orientation import Orientation
import re
import numpy as np
@ -146,10 +146,10 @@ class dataFileBase(object):
f.write("# {:9s}: {}\n".format(key,value))
f.write("""
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_{} Correction\n""".format(self.GetFileType().name.lower()))
####################### ####################### #################
# 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}{5s}{}\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.Correction) if ex.Correction is not None else "_")
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.Correction) if ex.Correction is not None else "_")
f.write(mystr)
class method:
def __init__(self,name, *args):
@ -241,5 +241,4 @@ class excitationValue(excitationBase):
def __init__(self,initial, final, value,*args):
super(excitationValue,self).__init__(initial, final)
self.value = value
if len(args)>0:
self.Correction=args[0]
self.Correction=args[0] if len(args)>0 else None