def __add__(self, other) -> "MullikenContribution":
l = "".join(set([self.l, other.l]))
d = self.contribution + other.contribution
s1 = string2symbols(self.symbol)
s2 = string2symbols(other.symbol)
s = Formula.from_list(s1 + s2).format("reduce")
return MullikenContribution(s, d, l)
def __add__(self, other) -> "DOSContribution":
assert (self.values.shape == other.values.shape
), "DOS contributions shape does not match for addition."
d = self.values + other.values
l = "".join(set([self.l, other.l]))
s1 = string2symbols(self.symbol)
s2 = string2symbols(other.symbol)
s = Formula.from_list(s1 + s2).format("reduce").format("metal")
return DOSContribution(s, d, l)
def set_symbol(self, symbol):
assert type(symbol) == str, "Symbol must be a string."
try:
s = string2symbols(symbol)
except Exception as expt:
raise Exception(
"String could not be interpreted as atomic symbols.")
assert all(k in chemical_symbols
for k in s), "Symbol is not an element from the PSE."
s = Formula.from_list(s).format("reduce").format("metal")
self._symbol = s
def get_struct_id(self, universal=False):
"""
Get the id for the structure. If a struct_id has already been stored,
this will be returned. Otherwise, a universal struct_id will be
constructed. If universal argument is True, then the current struct_id
will be discarded and a universal struct_id will be constructed.
"""
if len(self.struct_id) > 0 and universal == False:
return self.struct_id
else:
## Get type
name = ""
if len(self.get_lattice_vectors_better()) > 0:
name = "Structure"
else:
name = "Molecule"
## Get formula
formula = Formula.from_list(self.geometry["element"])
## Reduce formula, which returns formula object
formula = formula.format("hill")
## Then get string representation stored in formula._formula
formula = str(formula)
## Add formula to name
name += "_{}".format(formula)
## Add Date
today = datetime.date.today()
name += "_{}{}{}".format(today.year, today.month, today.year)
## Add random string
name += "_{}".format(rand_str(10))
self.struct_id = name
return self.struct_id
def formula(self):
"""Formula object."""
return Formula.from_list([chemical_symbols[Z] for Z in self.numbers])
def __sub__(self, other):
l = "".join(set([self.l, other.l]))
d = self.contribution - other.contribution
s = Formula.from_list([self.symbol, other.symbol]).format("reduce")
s = "$\Delta$" + s
return MullikenContribution(s, d, l)
def formula(self) -> Formula:
"""Formula object."""
string = Formula.from_list(self).format('reduce')
return Formula(string)
