Source code for ase2sprkkr.sprkkr.test.test_arpes

import numpy as np
from ase.atoms import Atoms


if __package__:
   from .init_tests import TestCase, patch_package
else:
   from init_tests import TestCase, patch_package
__package__, __name__ = patch_package(__package__, __name__)


from ..calculator import SPRKKR   # NOQA
from ...potentials.potentials import Potential  # NOQA


[docs] class TestCalculator(TestCase):
[docs] def test_run(self, temporary_dir): if not self.run_sprkkr(): return a=Atoms(symbols='Cu',cell=np.array([(1.,0,0),(0,1,0),(0,0,1)])) a.pbc=True xx=SPRKKR(atoms=a, **self.calc_args()) xx.input_parameters.SCF.NITER=1 xx.set('NE', 10) xx.set('NKTAB', 10) out = xx.calculate(**self.calc_args()) calc = out.calculator calc.input_parameters = 'arpes' xx.set('NE', 10) xx.set('NKTAB', 10) out2 = out.calculator.calculate(**self.calc_args()) self.assertTrue(isinstance(out2.spc.ENERGY(), np.ndarray))