def get_magmom(self):
try:
d_electrons = d_filling[self.element]
except KeyError:
raise Errors.ElementNotRecognizedError(self.element)
if d_electrons == 0:
num_electrons = 0
else:
num_electrons = d_electrons - self.charge
field = CrystalField(self.system, self.spin)
return field.get_moment(num_electrons)
def parsePOSCAR(path):
try:
f = open(path, 'r')
# read the first line in POSCAR file
first_line = f.readline()
# get the first element; this will be used to detect the lines that give
# information about elements/ the # of occurences in the structure
first_elem = re.sub(r'[^a-zA-Z]', '', first_line.split(' ')[0])
second_elem = re.sub(r'[^a-zA-Z]', '', first_line.split(' ')[1])
# get information about the order of elements and their # of occurences in the structure
element_text = ''
multiplicity_text = ''
# read each line in the file until the lines containing multiplicity information are found
while True:
text = f.readline()
# if the first element pops up, this means we have found the correct line
if re.search('%s' % (first_elem), text) and re.search(
'%s' % (second_elem), text):
element_text = text
multiplicity_text = f.readline()
break
if not text:
raise Errors.MultiplicitySearchError
# get element order based on how elements are orderd in the POSCAR file
element_order = [element for element in element_text.split()]
print(element_order)
for element in element_order:
if not element in d_filling:
raise Errors.ElementNotRecognizedError(element)
# get the muliplicities, which is the line underneath the elements line
element_multiplicity = [
int(multiplicity) for multiplicity in multiplicity_text.split()
]
# store both information in a nested list
element_params = [[
order, multiplicity
] for order, multiplicity in zip(element_order, element_multiplicity)]
return element_params
except Exception as e:
raise Errors.ParsePoscarError(e)
