def test_eels_to_from_dict(self):
elnes = MPELNESSet(self.absorbing_atom, self.structure, radius=5.0,
beam_energy=100, beam_direction=[1, 0, 0],
collection_angle=7, convergence_angle=6)
elnes_dict = elnes.as_dict()
elnes_2 = MPELNESSet.from_dict(elnes_dict)
self.assertEqual(elnes_dict, elnes_2.as_dict())
def test_eels_tags_set(self):
radius = 5.0
user_eels_settings = {
"ENERGY": "4 0.04 0.1",
"BEAM_ENERGY": "200 1 0 1",
"ANGLES": "2 3",
}
elnes = MPELNESSet(
self.absorbing_atom,
self.structure,
radius=radius,
user_eels_settings=user_eels_settings,
)
elnes_2 = MPELNESSet(
self.absorbing_atom,
self.structure,
radius=radius,
beam_energy=100,
beam_direction=[1, 0, 0],
collection_angle=7,
convergence_angle=6,
)
self.assertEqual(elnes.tags["ELNES"]["ENERGY"],
user_eels_settings["ENERGY"])
self.assertEqual(elnes.tags["ELNES"]["BEAM_ENERGY"],
user_eels_settings["BEAM_ENERGY"])
self.assertEqual(elnes.tags["ELNES"]["ANGLES"],
user_eels_settings["ANGLES"])
self.assertEqual(elnes_2.tags["ELNES"]["BEAM_ENERGY"], [100, 0, 1, 1])
self.assertEqual(elnes_2.tags["ELNES"]["BEAM_DIRECTION"], [1, 0, 0])
self.assertEqual(elnes_2.tags["ELNES"]["ANGLES"], [7, 6])
def test_eels_to_from_dict(self):
elnes = MPELNESSet(self.absorbing_atom,
self.structure,
radius=5.0,
beam_energy=100,
beam_direction=[1, 0, 0],
collection_angle=7,
convergence_angle=6)
elnes_dict = elnes.as_dict()
elnes_2 = MPELNESSet.from_dict(elnes_dict)
self.assertEqual(elnes_dict, elnes_2.as_dict())
def test_number_of_kpoints(self):
user_tag_settings = {"RECIPROCAL": ""}
elnes = MPELNESSet(self.absorbing_atom,
self.structure,
nkpts=1000,
user_tag_settings=user_tag_settings)
self.assertEqual(elnes.tags["KMESH"], [12, 12, 7])
def test_large_systems(self):
struct = Structure.from_file(os.path.join(test_dir, "La4Fe4O12.cif"))
user_tag_settings = {"RECIPROCAL": "", "KMESH": "1000"}
elnes = MPELNESSet("Fe", struct, user_tag_settings=user_tag_settings)
self.assertNotIn("RECIPROCAL", elnes.tags)
self.assertNotIn("KMESH", elnes.tags)
self.assertNotIn("CIF", elnes.tags)
self.assertNotIn("TARGET", elnes.tags)
def test_reciprocal_tags_and_input(self):
user_tag_settings = {"RECIPROCAL": "", "KMESH": "1000"}
elnes = MPELNESSet(self.absorbing_atom, self.structure, user_tag_settings=user_tag_settings)
self.assertTrue("RECIPROCAL" in elnes.tags)
self.assertEqual(elnes.tags["TARGET"], 3)
self.assertEqual(elnes.tags["KMESH"], "1000")
self.assertEqual(elnes.tags["CIF"], "Co2O2.cif")
self.assertEqual(elnes.tags["COREHOLE"], "RPA")
all_input = elnes.all_input()
self.assertNotIn("ATOMS", all_input)
self.assertNotIn("POTENTIALS", all_input)
elnes.write_input()
structure = Structure.from_file("Co2O2.cif")
self.assertTrue(self.structure.matches(structure))
os.remove("HEADER")
os.remove("PARAMETERS")
os.remove("feff.inp")
os.remove("Co2O2.cif")
def test_reciprocal_tags_and_input(self):
user_tag_settings = {"RECIPROCAL": "", "KMESH": "1000"}
elnes = MPELNESSet(self.absorbing_atom, self.structure,
user_tag_settings=user_tag_settings)
self.assertTrue("RECIPROCAL" in elnes.tags)
self.assertEqual(elnes.tags["TARGET"], 3)
self.assertEqual(elnes.tags["KMESH"], "1000")
self.assertEqual(elnes.tags["CIF"], "Co2O2.cif")
self.assertEqual(elnes.tags["COREHOLE"], "RPA")
all_input = elnes.all_input()
self.assertNotIn("ATOMS", all_input)
self.assertNotIn("POTENTIALS", all_input)
elnes.write_input()
structure = Structure.from_file("Co2O2.cif")
self.assertTrue(self.structure.matches(structure))
os.remove("HEADER")
os.remove("PARAMETERS")
os.remove("feff.inp")
os.remove("Co2O2.cif")
