def setUpClass(cls):
cls.cell = cell = Cell()
# Lift some degeneracies
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.67 1.68 1.69
'''
cell.basis = {'C': [[0, (0.8, 1.0)],
[1, (1.0, 1.0)]]}
# cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
k = cell.make_kpts([cls.k, 1, 1])
# The Gamma-point reference
cls.model_rks = model_rks = KRKS(super_cell(cell, [cls.k, 1, 1]))
model_rks.conv_tol = 1e-14
model_rks.kernel()
# K-points
cls.model_krks = model_krks = KRKS(cell, k)
model_krks.conv_tol = 1e-14
model_krks.kernel()
adjust_mf_phase(model_rks, model_krks)
ke = numpy.concatenate(model_krks.mo_energy)
ke.sort()
# Make sure mo energies are the same
testing.assert_allclose(model_rks.mo_energy[0], ke)
# TD
cls.td_model_rks = td_model_rks = tdp.TDProxy(model_rks, "dft")
td_model_rks.kernel()
cls.td_model_krks = td_model_krks = ktdp.TDProxy(model_krks, "dft", [cls.k, 1, 1], KRKS)
td_model_krks.kernel()
# GW
cls.gw = gw.GW(td_model_rks, td.TDRHF(model_rks).ao2mo())
cls.kgw = kgw.GW(td_model_krks, ktd.TDRHF(model_krks).ao2mo())
cls.order_k, cls.order_p, cls.order = ov_order_supercell(cls.kgw.imds)
orbs = []
for k in range(cls.k):
for o in numpy.arange(2, 6):
orbs.append(numpy.where(numpy.logical_and(cls.order_k == k, cls.order_p == o))[0][0])
cls.gw.orbs = numpy.array(orbs)
cls.kgw.orbs = numpy.arange(2, 6)
def setUpClass(cls):
cls.cell = cell = Cell()
# Lift some degeneracies
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.67 1.68 1.69
'''
cell.basis = {'C': [[0, (0.8, 1.0)], [1, (1.0, 1.0)]]}
# cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
cls.model_krks = model_krks = KRKS(cell)
model_krks.kernel()
cls.td_model_krks = td_model_krks = KTDDFT(model_krks)
td_model_krks.nroots = 5
td_model_krks.kernel()
cls.ref_m_krhf = retrieve_m(td_model_krks)
def setUpClass(cls):
cls.cell = cell = Cell()
# Lift some degeneracies
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.67 1.68 1.69
'''
cell.basis = {'C': [[0, (0.8, 1.0)],
[1, (1.0, 1.0)]]}
# cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
k = cell.make_kpts([cls.k, 1, 1])
cls.model_krks = model_krks = KRKS(cell, k)
model_krks.kernel()
cls.td_model_rks_supercell = kproxy_supercell.TDProxy(model_krks, "dft", [cls.k, 1, 1], KRKS)
cls.td_model_rks_supercell.kernel()
cls.ref_m_supercell = cls.td_model_rks_supercell.eri.tdhf_full_form()
def density_fitting_ks(x):
"""
Constructs density-fitting (Gamma-point) Kohn-Sham objects.
Args:
x (Cell): the supercell;
Returns:
The DF-KS object.
"""
return KRKS(x).density_fit()
def setUpClass(cls):
cls.cell = cell = Cell()
# Lift some degeneracies
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.67 1.68 1.69
'''
cell.basis = {'C': [[0, (0.8, 1.0)], [1, (1.0, 1.0)]]}
# cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
k = cell.get_abs_kpts((.1, .2, .3))
cls.model_krks = model_krks = KRKS(cell, kpts=k).density_fit()
model_krks.kernel()
def setUpClass(cls):
cls.cell = cell = Cell()
# Lift some degeneracies
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.67 1.68 1.69
'''
cell.basis = {'C': [[0, (0.8, 1.0)], [1, (1.0, 1.0)]]}
# cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
k = cell.make_kpts([cls.k, 1, 1])
# K-points
cls.model_krks = model_krks = KRKS(cell, k)
model_krks.conv_tol = 1e-14
model_krks.kernel()
# Supercell reference
cls.model_rks = model_rks = kproxy_supercell.k2s(
model_krks, [cls.k, 1, 1], KRKS)
# Ensure orbitals are real
testing.assert_allclose(model_rks.mo_coeff[0].imag, 0, atol=1e-8)
cls.ov_order = ov_order(model_krks)
# The Gamma-point TD
cls.td_model_rks = td_model_rks = KTDDFT(model_rks)
td_model_rks.kernel()
def setUpClass(cls):
cls.cell = cell = Cell()
# Lift some degeneracies
cell.atom = '''
C 0.000000000000 0.000000000000 0.000000000000
C 1.67 1.68 1.69
'''
cell.basis = {'C': [[0, (0.8, 1.0)], [1, (1.0, 1.0)]]}
# cell.basis = 'gth-dzvp'
cell.pseudo = 'gth-pade'
cell.a = '''
0.000000000, 3.370137329, 3.370137329
3.370137329, 0.000000000, 3.370137329
3.370137329, 3.370137329, 0.000000000'''
cell.unit = 'B'
cell.verbose = 5
cell.build()
k = cell.make_kpts([cls.k, 1, 1])
# K-points
cls.model_krks = model_krks = KRKS(cell, k)
model_krks.conv_tol = 1e-14
model_krks.kernel()
# TD
cls.td_model_srks = td_model_srks = stdp.TDProxy(
model_krks, "dft", [cls.k, 1, 1], KRKS)
td_model_srks.kernel()
cls.td_model_krks = td_model_krks = ktdp.TDProxy(
model_krks, "dft", [cls.k, 1, 1], KRKS)
td_model_krks.kernel()
# GW
cls.gw = sgw.GW(td_model_srks, std.TDRHF(model_krks).ao2mo())
cls.kgw = kgw.GW(td_model_krks, ktd.TDRHF(model_krks).ao2mo())