Révision cdc1edbe modules/screening.py

b/modules/screening.py
39 39 

  		





  40
  40
  
    
    # Read properties


  		





  41
  41
  
    
    if 'energy' in magns:


  		





  42
  
  
    
        conf_enrgs = collect_energies(calc_dirs, code, 'isolated')


  		





  
  42
  
    
        if code == 'cp2k':


  		





  
  43
  
    
            conf_enrgs = collect_energies(calc_dirs, code, 'isolated')


  		





  
  44
  
    
        elif code == 'vasp':


  		





  
  45
  
    
            conf_enrgs = np.array([conf.get_total_energy()


  		





  
  46
  
    
                                   for conf in orig_conf_list])


  		





  43
  47
  
    
    if 'moi' in magns:


  		





  44
  48
  
    
        mois = np.array([conf.get_moments_of_inertia() for conf in conf_list])


  		





  45
  49
  
    

  		












Formats disponibles :
  Unified diff