Révision 2 ase/calculators/turbomole.py

turbomole.py (revision 2)
9 9 
from ase.data import chemical_symbols
10 10 
from ase.units import Hartree, Bohr
11 11 
from ase.io.turbomole import write_turbomole
12 
from general import Calculator
12 13 

  		





  13
  14
  
    
import numpy as np


  		





  14
  15
  
    

  		





  15
  
  
    
class Turbomole:


  		





  
  16
  
    
class Turbomole(Calculator):


  		





  16
  17
  
    
    """Class for doing Turbomole calculations.


  		





  17
  18
  
    
    """


  		





  18
  19
  
    
    def __init__(self, label='turbomole'):


  		












Formats disponibles :
  Unified diff