PTEROSOR/QUESTDB_website
10
0
Fork 0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-26 14:23:42 +01:00
Code Releases Activity

Add basis to TBE

Browse Source
This commit is contained in:
Mickaël Véril 2020-09-22 10:41:07 +02:00
parent f09ee7c0e0
commit e261d38026
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
tools/lib/formats/default/TBEHandler.py
View File

@ -11,7 +11,7 @@ class TBEHandler(formatHandlerBase):
datacls=dict() datacls=dict()
mymolecule=str(table[myrange[0],0]) mymolecule=str(table[myrange[0],0])
initialState=self.TexOps.initialStates[mymolecule] initialState=self.TexOps.initialStates[mymolecule]
mymethod=(method("TBE(FC)"),method("TBE")) mymethod=(method("TBE","aug-cc-pVTZ"),method("TBE(Full)","CBS"))
finsts=dataFileBase.convertState(table[myrange,1],initialState,default=self.TexOps.defaultType,commands=self.commands) finsts=dataFileBase.convertState(table[myrange,1],initialState,default=self.TexOps.defaultType,commands=self.commands)
for index,row in enumerate(table[myrange,]): for index,row in enumerate(table[myrange,]):
oscilatorForces=checkFloat(str(row[2])) oscilatorForces=checkFloat(str(row[2]))