def test_band_kscf():
L = 1
cell = pbcgto.Cell()
cell.unit = 'B'
cell.h = np.diag([L, L, L])
cell.gs = np.array([10, 10, 10])
cell.atom.extend([['He', (L / 2., L / 2., L / 2.)]])
cell.basis = {'He': [[0, (1.0, 1.0)]]}
cell.build()
mf = pbchf.RHF(cell)
mf.scf()
auxcell = cell.copy()
auxcell.gs = np.array([1, 1, 1])
auxcell.build()
invhT = scipy.linalg.inv(np.asarray(cell._h).T)
ncells = 2
kGvs = []
for i in range(ncells):
kGvs.append(i * 1. / ncells * 2 * pi * np.dot(invhT, (1, 0, 0)))
kpts = np.vstack(kGvs)
kmf = pbckscf.KRKS(cell, cell.gs, cell.ew_eta, cell.ew_cut, kpts)
kmf.init_guess = "atom"
print kmf.scf()
for i in range(1, 10):
band_kpt = 1. / i * auxcell.Gv[-1, :]
print pbchf.get_eig_kpt(kmf, band_kpt)[0]
def test_band_kscf():
L = 1
cell = pbcgto.Cell()
cell.unit = 'B'
cell.a = np.diag([L,L,L])
cell.gs = np.array([10,10,10])
cell.atom.extend([['He', (L/2.,L/2.,L/2.)]])
cell.basis = { 'He': [[0, (1.0, 1.0)]] }
cell.build()
mf = pbchf.RHF(cell)
mf.scf()
auxcell = cell.copy()
auxcell.gs = np.array([1,1,1])
auxcell.build()
invhT = scipy.linalg.inv(cell.lattice_vectors())
ncells = 2
kGvs = []
for i in range(ncells):
kGvs.append(i*1./ncells*2*pi*np.dot(invhT,(1,0,0)))
kpts = np.vstack(kGvs)
kmf = pbckscf.KRKS(cell, cell.gs, cell.ew_eta, cell.ew_cut, kpts)
kmf.init_guess = "atom"
print kmf.scf()
for i in range(1,10):
band_kpt = 1./i * auxcell.Gv[-1,:]
print pbchf.get_eig_kpt(kmf, band_kpt)[0]
def test_band():
L = 1
cell = pbcgto.Cell()
cell.unit = 'B'
cell.h = np.diag([L, L, L])
cell.gs = np.array([10, 10, 10])
cell.atom.extend([['He', (L / 2., L / 2., L / 2.)]])
cell.basis = {'He': [[0, (1.0, 1.0)]]}
cell.build()
mf = pbchf.RHF(cell)
mf.scf()
auxcell = cell.copy()
auxcell.gs = np.array([1, 1, 1])
auxcell.build()
for i in range(1, 10):
kpt = 1. / i * auxcell.Gv[-1, :]
print pbchf.get_eig_kpt(mf, kpt)[0]
def test_band():
L = 1
cell = pbcgto.Cell()
cell.unit = 'B'
cell.a = np.diag([L,L,L])
cell.gs = np.array([10,10,10])
cell.atom.extend([['He', (L/2.,L/2.,L/2.)]])
cell.basis = { 'He': [[0, (1.0, 1.0)]] }
cell.build()
mf = pbchf.RHF(cell)
mf.scf()
auxcell = cell.copy()
auxcell.gs = np.array([1,1,1])
auxcell.build()
for i in range(1,10):
kpt = 1./i * auxcell.Gv[-1,:]
print pbchf.get_eig_kpt(mf, kpt)[0]
