def setUp(self):
basis = Basis((1,1,1,0,0,-0.5), kind = 'triclinic')
kp_gamma = numpy.array((0,0,0))[numpy.newaxis,:]
kp_m = numpy.array((0.5, 0.0, 0))[numpy.newaxis,:]
kp_k = numpy.array((2./3, 1./3, 0))[numpy.newaxis,:]
kp_path = numpy.linspace(0,1,30)[:,numpy.newaxis]
kp_path = numpy.concatenate((
kp_gamma*(1-kp_path) + kp_m*kp_path,
kp_m*(1-kp_path) + kp_k*kp_path,
kp_k*(1-kp_path) + kp_gamma*kp_path,
), axis = 0)
d = (basis.transform_to_cartesian(kp_path)**2).sum(axis = 1)
self.bands = UnitCell(
basis,
kp_path,
([[0,0,3]] + d[...,numpy.newaxis]*[[1,2,-3]])*eV,
)
self.bands.meta["Fermi"] = 1*eV
self.weights = self.bands.values/self.bands.values.max()
self.huge_bands = UnitCell(
self.bands,
kp_path,
([BandPlotTest.__pseudo_random__(0,1000,50)*10-5] + d[...,numpy.newaxis]*[BandPlotTest.__pseudo_random__(1000,2000,50)*20-10])*eV,
)
def setUp(self):
basis = Basis((1,1,1,0,0,-0.5), kind = 'triclinic', meta = {"Fermi": 0})
kp_gamma = numpy.array((0,0,0))[numpy.newaxis,:]
kp_m = numpy.array((0.5, 0.0, 0))[numpy.newaxis,:]
kp_k = numpy.array((2./3, 1./3, 0))[numpy.newaxis,:]
kp_path = numpy.linspace(0,1,30)[:,numpy.newaxis]
kp_path = numpy.concatenate((
kp_gamma*(1-kp_path) + kp_m*kp_path,
kp_m*(1-kp_path) + kp_k*kp_path,
kp_k*(1-kp_path) + kp_gamma*kp_path,
), axis = 0)
k = basis.transform_to_cartesian(kp_path)*math.pi/3.**.5*2
e = (1+4*numpy.cos(k[...,1])**2 + 4*numpy.cos(k[...,1])*numpy.cos(k[...,0]*3.**.5))**.5
self.cell = UnitCell(
basis,
kp_path,
e[:,numpy.newaxis]*eV*[[-1.,1.]],
)
self.cell_weights = self.cell.values/self.cell.values.max()
self.grid = Grid(
basis,
(numpy.linspace(0,1,30, endpoint = False)+1./60,numpy.linspace(0,1,30, endpoint = False)+1./60,(0,)),
numpy.zeros((30,30,1,2), dtype = numpy.float64),
)
k = self.grid.cartesian()*math.pi/3.**.5*2
e = (1+4*numpy.cos(k[...,1])**2 + 4*numpy.cos(k[...,1])*numpy.cos(k[...,0]*3.**.5))**.5*eV
self.grid.values[...,0] = -e
self.grid.values[...,1] = e
