# Path: orbkit/units.py



import numpy
from orbkit.units import a0_to_aa
    angstrom=True):
  '''Creates a xyz file containing the molecular coordinates. 
  
  **Parameters:**
  
  geo_info, geo_spec : 
    See :ref:`Central Variables` for details.
  filename : str
    Contains the base name of the output file.
  charges : numpy.ndarray, shape=(Natoms,), optional
    Contains a partial charge for each atom.
  comments : str, optional
    Specifies the second (comment) line of the xyz file.
  angstrom : bool, optional
    If True, conversion of molecular coordinates from Bohr radii to Angstrom.
  '''
  
  # Open an empty file 
  fid = open('%s.xyz' % filename,mode)
  
  # Write number of atoms and a comment line
  fid.write('%d\n%s\n' % (len(geo_spec),comments))
  
  # Write Cartesian coordinates of molecular structure
  string = ''
  for il in range(len(geo_spec)):
    string += '%-2s' % geo_info[il][0]
    for i in range(3):
      xyz = geo_spec[il]
      if angstrom:

# Path: orbkit/units.py



# Path: orbkit/output/xyz.py
import numpy
from orbkit.units import a0_to_aa

    angstrom=True):
  '''Creates a xyz file containing the molecular coordinates. 
  
  **Parameters:**
  
  geo_info, geo_spec : 
    See :ref:`Central Variables` for details.
  filename : str
    Contains the base name of the output file.
  charges : numpy.ndarray, shape=(Natoms,), optional
    Contains a partial charge for each atom.
  comments : str, optional
    Specifies the second (comment) line of the xyz file.
  angstrom : bool, optional
    If True, conversion of molecular coordinates from Bohr radii to Angstrom.
  '''
  
  # Open an empty file 
  fid = open('%s.xyz' % filename,mode)
  
  # Write number of atoms and a comment line
  fid.write('%d\n%s\n' % (len(geo_spec),comments))
  
  # Write Cartesian coordinates of molecular structure
  string = ''
  for il in range(len(geo_spec)):
    string += '%-2s' % geo_info[il][0]
    for i in range(3):
      xyz = geo_spec[il]
      if angstrom:

        xyz *= a0_to_aa