def test_least_squares_effective_mass_raises_valueerror_if_points_are_not_collinear( self ):
k_points = np.array( [ [ 0.0, 0.0, 0.0 ],
[ 1.0, 0.0, 1.0 ],
[ 2.0, 0.0, 0.0 ] ] )
eigenvalues = np.array( [ 0.0, 1.0, 4.0 ] )
with patch( 'vasppy.procar.points_are_in_a_straight_line' ) as mock_straight_line_test:
mock_straight_line_test.return_value = False
with self.assertRaises( ValueError ):
procar.least_squares_effective_mass( k_points, eigenvalues )
def test_least_squares_effective_mass_raises_valueerror_if_points_are_not_collinear( self ):
k_points = np.array( [ [ 0.0, 0.0, 0.0 ],
[ 1.0, 0.0, 1.0 ],
[ 2.0, 0.0, 0.0 ] ] )
eigenvalues = np.array( [ 0.0, 1.0, 4.0 ] )
with patch( 'vasppy.procar.points_are_in_a_straight_line' ) as mock_straight_line_test:
mock_straight_line_test.return_value = False
with self.assertRaises( ValueError ):
procar.least_squares_effective_mass( k_points, eigenvalues )
def test_least_squares_effective_mass( self ):
k_points = np.array( [ [ 0.0, 0.0, 0.0 ],
[ 1.0, 0.0, 0.0 ],
[ 2.0, 0.0, 0.0 ] ] )
eigenvalues = np.array( [ 0.0, 1.0, 4.0 ] )
with patch( 'vasppy.procar.points_are_in_a_straight_line' ) as mock_straight_line_test:
mock_straight_line_test.return_value = True
self.assertAlmostEqual( procar.least_squares_effective_mass( k_points, eigenvalues ), 13.605698001 )
def test_least_squares_effective_mass( self ):
k_points = np.array( [ [ 0.0, 0.0, 0.0 ],
[ 1.0, 0.0, 0.0 ],
[ 2.0, 0.0, 0.0 ] ] )
eigenvalues = np.array( [ 0.0, 1.0, 4.0 ] )
with patch( 'vasppy.procar.points_are_in_a_straight_line' ) as mock_straight_line_test:
mock_straight_line_test.return_value = True
self.assertAlmostEqual( procar.least_squares_effective_mass( k_points, eigenvalues ), 13.6056930 )
