def test_simple_case_with_punctuation(self, mock_open): mock_open.return_value.__enter__ = mock_open mock_open.return_value.__iter__ = mock.Mock( return_value=iter(['a, !x x x b: x .b x a'])) distance = find_distance('a', 'b') self.assertEqual(distance, 1)
def test_reverted_simplest_case(self, mock_open): mock_open.return_value.__enter__ = mock_open mock_open.return_value.__iter__ = mock.Mock( return_value=iter(['a x x x b x b x a'])) distance = find_distance('b', 'a') self.assertEqual(distance, 1)
def test_success_case_insensitive(self, mock_open): mock_open.return_value.__enter__ = mock_open mock_open.return_value.__iter__ = mock.Mock( return_value=iter(['a x x x b'])) distance = find_distance('A', 'B', ci=True) self.assertEqual(distance, 3)
def test_not_found_second_word_case_sensitive(self, mock_open): mock_open.return_value.__enter__ = mock_open mock_open.return_value.__iter__ = mock.Mock( return_value=iter(['a x x x b'])) distance = find_distance('a', 'B') self.assertIsNone(distance)
def test_line_from_task(self, mock_open): mock_open.return_value.__enter__ = mock_open mock_open.return_value.__iter__ = mock.Mock(return_value=iter([ 'We do value and reward motivation in our development team. Development is a key skill for a DevOp.' ])) distance = find_distance('motivation', 'development') self.assertEqual(distance, 2)
def test_reverted_simple_case_several_lines(self, mock_open): mock_open.return_value.__enter__ = mock_open mock_open.return_value.__iter__ = mock.Mock(return_value=iter([ 'b x x', 'x a x', 'a x b', ])) distance = find_distance('a', 'b') self.assertEqual(distance, 1)
def test_file_not_found(self): with self.assertRaises(FileNotFoundError): find_distance('a', 'b', 'incorrect_file_name')
GEOM.append(temp_geom[i][1:4]) print('ATOM SYMBOL is') print(ATOM_SYMBOL) print('CARTESIAN COORDINATES ARE :') print(GEOM) # count the total no oif electron NE = 0 for i in range(len(ATOM_SYMBOL)): k = no_of_e(ATOM_SYMBOL[i]) NE += k print('TOTAL NO OF ELECTRON' + str(NE)) ### to calculate the nuclear energy repulsion E_nuc = 0.0 for i in range(NATOM): for j in range(0, i): z_a = no_of_e(ATOM_SYMBOL[i]) print('za', z_a) z_b = no_of_e(ATOM_SYMBOL[j]) print('zb', z_b) R_ab = find_distance(GEOM[i], GEOM[j]) E_nuc = (z_a * z_b) / R_ab print('r:', R_ab) print('energy:', E_nuc) #read one electron integral
Z = [] #storing no of electron in each atom for i in range(nAtom): #print(i,atomSymbol[i]) Z.append(atomicNumber(atomSymbol[i])) #print (Z) totalNoOfElectrons = np.sum(Z) print('total no of elcetrons in the system :' + str(totalNoOfElectrons)) #calculate the nuclear repusion energy from distance import find_distance eNuclear = 0.0 for i in range(nAtom): for j in range(0, i): zA = atomicNumber(atomSymbol[i]) zB = atomicNumber(atomSymbol[j]) rAB = find_distance(geom[i], geom[j]) eNuclear += ((zA * zB) / rAB) print('nuclear repulsion energy: ' + str(eNuclear) + ' a.u.') #defininig dimension of basis set nBasis = 7 #read one electron integrals from readFile import readFile #read s s = readFile('s.dat', nBasis) print(s) #read kinetic energy t = readFile('t.dat', nBasis) #print(t) #read potential energy v = readFile('v.dat', nBasis)