def extract_projector(pro_xml):
"""
extract the projector
"""
pro = {}
pro['l'] = str2int(pro_xml.attributes['l'].value)[0]
pro['n'] = str2int(pro_xml.attributes['n'].value)[0]
pro['ref_energy'] = str2float(pro_xml.attributes['ref_energy'].value)[0]
return pro
def extract_projector(pro_xml):
"""
extract the projector
"""
pro = {}
pro['l'] = str2int(pro_xml.attributes['l'].value)[0]
pro['n'] = str2int(pro_xml.attributes['n'].value)[0]
pro['ref_energy'] = str2float(pro_xml.attributes['ref_energy'].value)[0]
return pro
def extract_orbital(orb_xml):
"""
extract the orbital
"""
orb = {}
orb['l'] = str2int(orb_xml.attributes['l'].value)[0]
orb['n'] = str2int(orb_xml.attributes['n'].value)[0]
orb['z'] = str2int(orb_xml.attributes['z'].value)[0]
orb['ispol'] = str2int(orb_xml.attributes['ispol'].value)[0]
orb['population'] = str2float(orb_xml.attributes['population'].value)[0]
return orb
def extract_orbital(orb_xml):
"""
extract the orbital
"""
orb = {}
orb['l'] = str2int(orb_xml.attributes['l'].value)[0]
orb['n'] = str2int(orb_xml.attributes['n'].value)[0]
orb['z'] = str2int(orb_xml.attributes['z'].value)[0]
orb['ispol'] = str2int(orb_xml.attributes['ispol'].value)[0]
orb['population'] = str2float(orb_xml.attributes['population'].value)[0]
return orb
def get_data_elements(name, dtype):
"""
return the right type of the element value
"""
if dtype is int:
data = str2int(getNodeText(name))
if len(data) > 1:
return np.array(data)
elif len(data) == 1:
return data[0]
else:
raise ValueError("len(data)<1 ??")
elif dtype is float:
data = str2float(getNodeText(name))
if len(data) > 1:
return np.array(data)
elif len(data) == 1:
return data[0]
else:
raise ValueError("len(data)<1 ??")
elif dtype is str:
return getNodeText(name)
else:
raise ValueError('not implemented')
def get_data_elements(name, dtype):
"""
return the right type of the element value
"""
if dtype is int:
data = str2int(getNodeText(name))
if len(data) > 1:
return np.array(data)
elif len(data) == 1:
return data[0]
else:
raise ValueError("len(data)<1 ??")
elif dtype is float:
data = str2float(getNodeText(name))
if len(data) > 1:
return np.array(data)
elif len(data) == 1:
return data[0]
else:
raise ValueError("len(data)<1 ??")
elif dtype is str:
return getNodeText(name)
else:
raise ValueError('not implemented')