#!/usr/bin/env python

import os
import sys

sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dirac import Filter, TestRun

test = TestRun(__file__, sys.argv)

f = Filter()
f.add(from_string = 'TOTAL ENERGY',
      num_lines   = 12,
      rel_tolerance   = 1.0e-10)

test.run(['x2c.scf_autoocc.inp'],         ['HF.sto-2g.lsym.mol'], f)
test.run(['x2c.scf_autoocc.xyz.inp'],     ['HF.xyz'], f)
test.run(['Gh_HF.x2c.scf.inp'],           ['Gh_HF.sto-2g.lsym.mol'], f)
test.run(['Gh_HF.x2c.scf.xyz_GhH.inp'],   ['Gh_HF.xyz'], f)
test.run(['x2c.scf_autoocc.inp'],         ['HGh_F.sto-2g.lsym.mol'], f)
test.run(['x2c.scf_autoocc.xyz_GhF.inp'], ['HGh_F.xyz'], f)

sys.exit(test.return_code)

30de35d9f3d63dcac2d4304523311ee373f0ab2b
<mask token>

<mask token>
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
<mask token>
f.add(from_string='TOTAL ENERGY', num_lines=12, rel_tolerance=1e-10)
test.run(['x2c.scf_autoocc.inp'], ['HF.sto-2g.lsym.mol'], f)
test.run(['x2c.scf_autoocc.xyz.inp'], ['HF.xyz'], f)
test.run(['Gh_HF.x2c.scf.inp'], ['Gh_HF.sto-2g.lsym.mol'], f)
test.run(['Gh_HF.x2c.scf.xyz_GhH.inp'], ['Gh_HF.xyz'], f)
test.run(['x2c.scf_autoocc.inp'], ['HGh_F.sto-2g.lsym.mol'], f)
test.run(['x2c.scf_autoocc.xyz_GhF.inp'], ['HGh_F.xyz'], f)
sys.exit(test.return_code)

<mask token>
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
<mask token>
test = TestRun(__file__, sys.argv)
f = Filter()
f.add(from_string='TOTAL ENERGY', num_lines=12, rel_tolerance=1e-10)
test.run(['x2c.scf_autoocc.inp'], ['HF.sto-2g.lsym.mol'], f)
test.run(['x2c.scf_autoocc.xyz.inp'], ['HF.xyz'], f)
test.run(['Gh_HF.x2c.scf.inp'], ['Gh_HF.sto-2g.lsym.mol'], f)
test.run(['Gh_HF.x2c.scf.xyz_GhH.inp'], ['Gh_HF.xyz'], f)
test.run(['x2c.scf_autoocc.inp'], ['HGh_F.sto-2g.lsym.mol'], f)
test.run(['x2c.scf_autoocc.xyz_GhF.inp'], ['HGh_F.xyz'], f)
sys.exit(test.return_code)

import os
import sys
sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dirac import Filter, TestRun
test = TestRun(__file__, sys.argv)
f = Filter()
f.add(from_string='TOTAL ENERGY', num_lines=12, rel_tolerance=1e-10)
test.run(['x2c.scf_autoocc.inp'], ['HF.sto-2g.lsym.mol'], f)
test.run(['x2c.scf_autoocc.xyz.inp'], ['HF.xyz'], f)
test.run(['Gh_HF.x2c.scf.inp'], ['Gh_HF.sto-2g.lsym.mol'], f)
test.run(['Gh_HF.x2c.scf.xyz_GhH.inp'], ['Gh_HF.xyz'], f)
test.run(['x2c.scf_autoocc.inp'], ['HGh_F.sto-2g.lsym.mol'], f)
test.run(['x2c.scf_autoocc.xyz_GhF.inp'], ['HGh_F.xyz'], f)
sys.exit(test.return_code)

#!/usr/bin/env python

import os
import sys

sys.path.append(os.path.join(os.path.dirname(__file__), '..'))
from runtest_dirac import Filter, TestRun

test = TestRun(__file__, sys.argv)

f = Filter()
f.add(from_string = 'TOTAL ENERGY',
      num_lines   = 12,
      rel_tolerance   = 1.0e-10)

test.run(['x2c.scf_autoocc.inp'],         ['HF.sto-2g.lsym.mol'], f)
test.run(['x2c.scf_autoocc.xyz.inp'],     ['HF.xyz'], f)
test.run(['Gh_HF.x2c.scf.inp'],           ['Gh_HF.sto-2g.lsym.mol'], f)
test.run(['Gh_HF.x2c.scf.xyz_GhH.inp'],   ['Gh_HF.xyz'], f)
test.run(['x2c.scf_autoocc.inp'],         ['HGh_F.sto-2g.lsym.mol'], f)
test.run(['x2c.scf_autoocc.xyz_GhF.inp'], ['HGh_F.xyz'], f)

sys.exit(test.return_code)
