コード例 #1
0
ファイル: Fhiaims.py プロジェクト: tomaslaz/KLMC_Analysis
def _readAimsStructure(geometryFile, outputFile, relaxed=True, eigenvalues=False):
  """
  Reads in FHI-aims structure
    
  """
  
  system = None
  
  # getting the number of atoms
  success, error, atomsCnt = IO.countLines(geometryFile)
    
  if not success:
    return success, error, system
  
  else:
    system = System.System(atomsCnt)
    
    # if the system is not relaxed, we need to read the atom positions from the geometry.in file
    if not relaxed:
      success, error = _read_aims_geometry(system)
        
    if not success:
      return success, error, system
    
    success, error = _readAimsOutput(outputFile, system, relaxed=relaxed, eigenvalues=eigenvalues)
  
  return success, error, system