new_contents: #!/usr/bin/env python
  # Copyright 2014-2018 The PySCF Developers. All Rights Reserved.
  #
  # Licensed under the Apache License, Version 2.0 (the "License");
  # you may not use this file except in compliance with the License.
  # You may obtain a copy of the License at
  #
  #     http://www.apache.org/licenses/LICENSE-2.0
  #
  # Unless required by applicable law or agreed to in writing, software
  # distributed under the License is distributed on an "AS IS" BASIS,
  # WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
  # See the License for the specific language governing permissions and
  # limitations under the License.
  
  import unittest
  import copy
  import tempfile
  from pyscf import lib, gto, scf
  from pyscf.tools import molden
  
  mol = gto.Mole()
  mol.atom = '''
  H  0.0000000000   0.0000000000   0.0000000000
  F  0.0000000000   0.0000000000   0.9000000000
             '''
  mol.basis = 'ccpvdz'
  mol.symmetry = True
  mol.verbose = 0
  mol.build()
  mf = scf.RHF(mol).run()
  
  def tearDownModule():
      global mol, mf
      del mol, mf
  
  class KnownValues(unittest.TestCase):
      def test_dump_scf(self):
          ftmp = tempfile.NamedTemporaryFile()
          fname = ftmp.name
          molden.dump_scf(mf, fname)
          res = molden.read(fname)
          mo_coeff = res[2]
          self.assertAlmostEqual(abs(mf.mo_coeff-mo_coeff).max(), 0, 12)
  
      def test_dump_uhf(self):
          ftmp = tempfile.NamedTemporaryFile()
          fname = ftmp.name
          with lib.temporary_env(mol, spin=2, charge=2):
              mf = scf.UHF(mol).run()
              molden.dump_scf(mf, fname)
              res = molden.read(fname)
              mo_coeff = res[2]
              self.assertEqual(res[0].spin, 2)
              self.assertAlmostEqual(abs(mf.mo_coeff[0]-mo_coeff[0]).max(), 0, 12)
              self.assertAlmostEqual(abs(mf.mo_coeff[1]-mo_coeff[1]).max(), 0, 12)
  
  if __name__ == "__main__":
      print("Full Tests for molden")
      unittest.main()
  
  
  
  
subject: Add molden test