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)