def tags(self):
"""
FEFF job parameters.
Returns:
Tags
"""
if "RECIPROCAL" in self.config_dict:
if self.small_system:
self.config_dict["CIF"] = "{}.cif".format(
self.structure.formula.replace(" ", ""))
self.config_dict["TARGET"] = self.atoms.center_index + 1
self.config_dict["COREHOLE"] = "RPA"
logger.warning("Setting COREHOLE = RPA for K-space calculation")
if not self.config_dict.get("KMESH", None):
abc = self.structure.lattice.abc
mult = (self.nkpts * abc[0] * abc[1] * abc[2]) ** (1 / 3)
self.config_dict["KMESH"] = [int(round(mult / l)) for l in abc]
else:
logger.warning("Large system(>=14 atoms), removing K-space settings")
del self.config_dict["RECIPROCAL"]
self.config_dict.pop("CIF", None)
self.config_dict.pop("TARGET", None)
self.config_dict.pop("KMESH", None)
self.config_dict.pop("STRFAC", None)
return Tags(self.config_dict)
def test_diff(self):
filepath1 = os.path.join(PymatgenTest.TEST_FILES_DIR, "PARAMETERS")
parameters1 = Tags.from_file(filepath1)
filepath2 = os.path.join(PymatgenTest.TEST_FILES_DIR, "PARAMETERS.2")
parameters2 = Tags.from_file(filepath2)
self.assertEqual(
Tags(parameters1).diff(parameters2),
{
"Different": {},
"Same": {
"CONTROL": [1, 1, 1, 1, 1, 1],
"MPSE": [2],
"OPCONS": "",
"SCF": [6.0, 0, 30, 0.2, 1],
"EXCHANGE": [0, 0.0, 0.0, 2],
"S02": [0.0],
"COREHOLE": "Fsr",
"FMS": [8.5, 0],
"XANES": [3.7, 0.04, 0.1],
"EDGE": "K",
"PRINT": [1, 0, 0, 0, 0, 0],
"LDOS": [-30.0, 15.0, 0.1],
},
},
)
def tags(self):
"""
FEFF job parameters.
Returns:
Tags
"""
return Tags(self.config_dict)
def test_diff(self):
filepath1 = os.path.join(test_dir, 'PARAMETERS')
parameters1 = Tags.from_file(filepath1)
filepath2 = os.path.join(test_dir, 'PARAMETERS.2')
parameters2 = Tags.from_file(filepath2)
self.assertEqual(Tags(parameters1).diff(parameters2),
{'Different': {},
'Same': {'CONTROL': [1, 1, 1, 1, 1, 1],
'MPSE': [2],
'OPCONS': '',
'SCF': [6.0, 0, 30, .2, 1],
'EXCHANGE': [0, 0.0, 0.0, 2],
'S02': [0.0],
'COREHOLE': 'Fsr',
'FMS': [8.5, 0],
'XANES': [3.7, 0.04, 0.1],
'EDGE': 'K',
'PRINT': [1, 0, 0, 0, 0, 0],
'LDOS': [-30., 15., .1]}})
def init_tags(self):
self._tags = Tags().from_file(filename=self.path_to_src_feff_input)
],
coords_are_cartesian=False,
tol=1e-9,
)
print(zno_structure)
print(zno_structure.get_space_group_info())
out_file_name = '/home/yugin/PycharmProjects/neurons/data/src/feff.inp.new2'
file_name = '/home/yugin/PycharmProjects/neurons/data/src/feff.inp.old'
atoms_obj = Atoms(zno_structure, 'O', 12)
pprint(atoms_obj.struct.cart_coords)
pprint(atoms_obj.get_lines())
header_obj = Header(struct=zno_structure)
pot_obj = Potential(zno_structure, 'O')
tags_obj = Tags().from_file(filename=file_name)
pprint(tags_obj.as_dict())
pot_obj.pot_string_from_file(filename=file_name)
pprint(pot_obj)
atoms_obj.atoms_string_from_file(filename=file_name)
pprint(atoms_obj.as_dict())
header_obj.write_file(out_file_name)
tags_obj.write_file(out_file_name)
pot_obj.write_file(out_file_name)
atoms_obj.write_file(out_file_name)
# paths_obj = Paths()
# header_obj.from_file(file_name)
print()
