def __init__(self,sitios,latt,recip,nneig=1):
self.elems = sitios
base_atoms = []
for i in range(len(sitios)):
E = sitios[i]
for at in E.atom:
base_atoms.append(at+str(E.place))
self.atoms = base_atoms
base_orbs = []
for i in range(len(sitios)):
E = sitios[i]
for orb in E.orbitals:
base_orbs.append(orb+str(E.place))
self.orbitals = base_orbs # list of orbitals. The Hamil matrix should
# have its length
self.nneig = nneig
self.latt = latt
self.recip = recip
self.bonds,_ = neighbours(self, nneig)
# Work on progress
#def show(self):
# save_list(self,'base.pkl')
# os.system('python see_basis.py')
def remove(self,i):
selfx = deepcopy(self)
aux = []
for E in self.elems:
if E.place != i:
aux.append(E)
return Base(aux,selfx.latt,selfx.recip,selfx.nneig)
def __init__(self,sitios,latt,recip,nneig=1):
self.elems = sitios
base_atoms = []
for i in range(len(sitios)):
E = sitios[i]
for at in E.atom:
base_atoms.append(at+str(E.place))
self.atoms = base_atoms
base_orbs = []
for i in range(len(sitios)):
E = sitios[i]
for orb in E.orbitals:
base_orbs.append(orb+str(E.place))
self.orbitals = base_orbs # list of orbitals. The Hamil matrix should
# have its length
self.nneig = nneig
self.latt = latt
self.recip = recip
self.bonds,self.nvec = neighbours(sitios,latt, nneig)
