def testFunctionsCGF(self):
"""
Test getting amplitude from CGF
"""
# construct integrator object
integrator = PyQInt()
# get compile info
compile_info = integrator.get_compile_info()
# build hydrogen molecule
mol = Molecule()
mol.add_atom('H', 0.0, 0.0, 0.0)
cgfs, nuclei = mol.build_basis('sto3g')
# test values at these coordinates
coords = []
for x in np.linspace(0, 10, 10):
coords.append([x, x, x])
# results
ans = [
6.2825e-01, 7.1229e-02, 6.8672e-03, 3.0000e-04, 3.7662e-06,
1.3536e-08, 1.3927e-11, 4.1021e-15, 3.4591e-19, 8.3505e-24
]
# test for each coord
amps = []
for i, coord in enumerate(coords):
amp = cgfs[0].get_amp(coord)
amps.append(amp)
np.testing.assert_almost_equal(amps, ans, 4)
def test_compiler_info(self):
"""
Test automatic integral evaluation for hydrogen molecule
"""
# construct integrator object
integrator = PyQInt()
compiler_info = integrator.get_compile_info()
self.assertTrue(len(compiler_info["compiler_version"]) > 4)
self.assertTrue(len(compiler_info["compile_date"]) > 10)
self.assertTrue(len(compiler_info["compile_time"]) > 4)
self.assertTrue(len(compiler_info["openmp_version"]) > 2)
