1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
|
# fmt: off
import pytest
from ase.calculators.excitation_list import polarizability
from ase.calculators.h2morse import H2Morse, H2MorseExcitedStatesCalculator
def test_shapes():
"""Test evaluation of polarizabily and resulting shapes"""
atoms = H2Morse()
exl = H2MorseExcitedStatesCalculator().calculate(atoms)
alphaf = polarizability(exl, range(2))
assert alphaf.shape == (2, )
assert alphaf.dtype == float
alphat = polarizability(exl, 5 + 2j, tensor=True)
assert alphat.shape == (3, 3)
assert alphat.dtype == complex
alphat = polarizability(exl, range(2), tensor=True)
assert alphat.shape == (2, 3, 3)
assert alphat.dtype == float
# check tensor
for af, at in zip(alphaf, alphat):
assert at.diagonal().sum() / 3 == pytest.approx(af, 1.e-8)
|
