text: # 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.
  
  from __future__ import print_function, division
  import os,unittest,numpy as np
  
  class KnowValues(unittest.TestCase):
  
    def test_exc(self):
      """ Compute exchange-correlation energy """
      from timeit import default_timer as timer
  
      from pyscf.nao import system_vars_c
      from pyscf.nao.m_comp_dm import comp_dm
      from timeit import default_timer as timer
      
      sv = system_vars_c().init_siesta_xml(label='water', cd=os.path.dirname(os.path.abspath(__file__)))
      dm = comp_dm(sv.wfsx.x, sv.get_occupations())
      exc = sv.exc(dm, xc_code='1.0*LDA,1.0*PZ', level=4)
      self.assertAlmostEqual(exc, -4.14222392763)
  
  if __name__ == "__main__": unittest.main()
  