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)