def test_tdhf_gamma_point(self):
mf = RHF(cell).run()
mf.exxdiv = None
td_model = tdscf.TDHF(mf)
td_model.conv_tol = 1e-4
td_model.kernel()
e1 = td_model.e
kmf = KRHF(cell, cell.make_kpts([1, 1, 1])).run()
kmf.exxdiv = None
td_model = tdscf.KTDHF(kmf)
td_model.conv_tol = 1e-4
td_model.kernel()
e2 = td_model.e
self.assertAlmostEqual(abs(e1 - e2).max(), 0, 4)
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], scaled_center=cls.k_c)
# K-points
cls.model_krhf = model_krhf = KRHF(cell, k).density_fit()
model_krhf.kernel()
cls.td_model_krhf = td_model_krhf = KTDHF(model_krhf)
td_model_krhf.kernel()
cls.ref_m = retrieve_m(td_model_krhf)
cls.ref_e = td_model_krhf.e
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 = 'sto-3g'
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], scaled_center=cls.k_c)
# K-points
cls.model_krhf = model_krhf = KRHF(cell, k).density_fit()
# model_krhf.with_df._cderi_to_save = cls.df_file
model_krhf.with_df._cderi = cls.df_file
model_krhf.conv_tol = 1e-14
model_krhf.kernel()
cls.td_model_krhf = model_ktd = ktd.TDRHF(model_krhf)
model_ktd.nroots = 5
model_ktd.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], scaled_center=cls.k_c)
# K-points
cls.model_krhf = model_krhf = KRHF(cell, k).density_fit()
model_krhf.kernel()
# Gamma
cls.td_model_rhf_gamma = gtd.TDRHF(model_krhf)
cls.td_model_rhf_gamma.kernel()
cls.ref_m_gamma = cls.td_model_rhf_gamma.eri.tdhf_full_form()
# Supercell
cls.td_model_rhf_supercell = std.TDRHF(model_krhf)
cls.td_model_rhf_supercell.kernel()
cls.ref_m_supercell = cls.td_model_rhf_supercell.eri.tdhf_full_form()
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_rhf = model_rhf = KRHF(cell).density_fit()
model_rhf.kernel()
cls.td_model_rhf = td_model_rhf = KTDHF(model_rhf)
td_model_rhf.nroots = 5
td_model_rhf.kernel()
cls.ref_m = retrieve_m(td_model_rhf)
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_krhf = model_krhf = KRHF(cell, k).density_fit()
model_krhf.conv_tol = 1e-14
model_krhf.kernel()
# The slow supercell KTDHF
cls.td_model_krhf = td_model_krhf = krhf_slow.TDRHF(model_krhf)
td_model_krhf.kernel()
cls.ref_m = tuple(td_model_krhf.eri.tdhf_full_form(i) for i in range(cls.k))
def density_fitting_hf(x):
"""
Constructs density-fitting (Gamma-point) Hartree-Fock objects.
Args:
x (Cell): the supercell;
Returns:
The DF-HF object.
"""
return KRHF(x).density_fit()
def test_tdhf_gamma_point(self):
mf = RHF(cell).run()
td_model = tdscf.TDHF(mf)
td_model.kernel()
e1 = td_model.e
kmf = KRHF(cell, cell.make_kpts([1, 1, 1])).run()
td_model = tdscf.KTDHF(kmf)
td_model.kernel()
e2 = td_model.e
self.assertAlmostEqual(abs(e1-e2).max(), 0, 6)
self.assertAlmostEqual(abs(e1 - 1.0301736485136344).max(), 0, 6)
def test_tda_gamma_point(self):
mf = RHF(cell).run()
td_model = tdscf.TDA(mf)
td_model.kernel()
e1 = td_model.e
kmf = KRHF(cell, cell.make_kpts([1, 1, 1])).run()
td_model = tdscf.KTDA(kmf)
td_model.kernel()
e2 = td_model.e
self.assertAlmostEqual(abs(e1-e2).max(), 0, 6)
self.assertAlmostEqual(abs(e1 - 1.0329858545904074).max(), 0, 6)
def test_tdhf_gamma_point(self):
mf = RHF(cell).run()
td_model = tdscf.TDHF(mf)
td_model.conv_tol = 1e-4
td_model.kernel()
e1 = td_model.e
kmf = KRHF(cell, cell.make_kpts([1, 1, 1])).run()
td_model = tdscf.KTDHF(kmf)
td_model.conv_tol = 1e-4
td_model.kernel()
e2 = td_model.e
self.assertAlmostEqual(abs(e1 - e2).max(), 0, 4)
self.assertAlmostEqual(lib.finger(e1), 1.1580752883710259, 5)
def test_tda_gamma_point(self):
mf = RHF(cell).run()
td_model = tdscf.TDA(mf)
td_model.conv_tol = 1e-4
td_model.kernel()
e1 = td_model.e
kmf = KRHF(cell, cell.make_kpts([1, 1, 1])).run()
td_model = tdscf.KTDA(kmf)
td_model.conv_tol = 1e-4
td_model.kernel()
e2 = td_model.e
self.assertAlmostEqual(abs(e1 - e2).max(), 0, 4)
self.assertAlmostEqual(lib.finger(e1), 1.1612366465054151, 5)
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], scaled_center=cls.k_c)
# The Gamma-point reference
cls.model_rhf = model_rhf = RHF(super_cell(cell, [cls.k, 1, 1]),
kpt=k[0]).density_fit()
model_rhf.conv_tol = 1e-14
model_rhf.kernel()
# K-points
cls.model_krhf = model_krhf = KRHF(cell, k).density_fit()
model_krhf.conv_tol = 1e-14
model_krhf.kernel()
adjust_mf_phase(model_rhf, model_krhf)
ke = numpy.concatenate(model_krhf.mo_energy)
ke.sort()
# Make sure mo energies are the same
testing.assert_allclose(model_rhf.mo_energy, ke)
# Make sure no degeneracies are present
testing.assert_array_less(1e-4, ke[1:] - ke[:-1])
cls.ov_order = ov_order(model_krhf)
# The Gamma-point TD
cls.td_model_rhf = td_model_rhf = td.TDRHF(model_rhf)
td_model_rhf.kernel()
cls.ref_m = td_model_rhf.eri.tdhf_full_form()
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], scaled_center=cls.k_c)
# K-points
cls.model_krhf = model_krhf = KRHF(cell, k).density_fit()
model_krhf.conv_tol = 1e-14
model_krhf.kernel()
ke = numpy.concatenate(model_krhf.mo_energy)
ke.sort()
# Make sure no degeneracies are present
testing.assert_array_less(1e-4, ke[1:] - ke[:-1])
# TD
cls.td_model_srhf = td_model_srhf = std.TDRHF(model_krhf)
td_model_srhf.kernel()
cls.td_model_krhf = td_model_krhf = ktd.TDRHF(model_krhf)
td_model_krhf.kernel()
# adjust_td_phase(td_model_srhf, td_model_krhf)
# GW
cls.gw = sgw.GW(td_model_srhf)
cls.kgw = kgw.GW(td_model_krhf)
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))
# The Gamma-point reference
cls.model_rhf = model_rhf = RHF(cell, k).density_fit()
model_rhf.conv_tol = 1e-14
model_rhf.kernel()
# K-points
cls.model_krhf = model_krhf = KRHF(cell, k).density_fit()
model_krhf.conv_tol = 1e-14
model_krhf.kernel()
adjust_mf_phase(model_rhf, model_krhf)
testing.assert_allclose(model_rhf.mo_energy, model_krhf.mo_energy[0])
testing.assert_allclose(model_rhf.mo_coeff, model_krhf.mo_coeff[0])
# The Gamma-point TD
cls.td_model_rhf = td_model_rhf = td.TDRHF(model_rhf)
td_model_rhf.kernel()
cls.ref_m = td_model_rhf.eri.tdhf_full_form()
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 = 'sto-3g'
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_krhf = model_krhf = KRHF(cell, k).density_fit()
model_krhf.conv_tol = 1e-14
model_krhf.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_krhf = model_krhf = KRHF(cell, k).density_fit()
model_krhf.conv_tol = 1e-14
model_krhf.kernel()
# Add random phases
numpy.random.seed(0)
for i in model_krhf.mo_coeff:
i *= numpy.exp(2.j * numpy.pi *
numpy.random.rand(i.shape[1]))[numpy.newaxis, :]
# The slow supercell KTDHF
cls.td_model_krhf = td_model_krhf = krhf_slow_supercell.TDRHF(
model_krhf)
td_model_krhf.kernel()
cls.ref_m = td_model_krhf.eri.tdhf_full_form()
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], scaled_center=cls.k_c)
# The Gamma-point reference
cls.model_rhf = model_rhf = RHF(super_cell(cell, [cls.k, 1, 1]), kpt=k[0]).density_fit()
model_rhf.conv_tol = 1e-14
model_rhf.kernel()
# K-points
cls.model_krhf = model_krhf = KRHF(cell, k).density_fit()
model_krhf.conv_tol = 1e-14
model_krhf.kernel()
adjust_mf_phase(model_rhf, model_krhf)
ke = numpy.concatenate(model_krhf.mo_energy)
ke.sort()
# Make sure mo energies are the same
testing.assert_allclose(model_rhf.mo_energy, ke)
# Make sure no degeneracies are present
testing.assert_array_less(1e-4, ke[1:] - ke[:-1])
# TD
cls.td_model_rhf = td_model_rhf = td.TDRHF(model_rhf)
td_model_rhf.kernel()
cls.td_model_krhf = td_model_krhf = ktd.TDRHF(model_krhf)
td_model_krhf.kernel()
adjust_td_phase(td_model_rhf, td_model_krhf)
# GW
cls.gw = gw.GW(td_model_rhf)
cls.kgw = kgw.GW(td_model_krhf)
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)
from pyscf.pbc.gto import Cell
from pyscf.pbc.scf import KRHF
from pyscf.pbc.tdscf.krhf_slow import TDRHF
from pyscf.pbc.gw import KRGW
cell = Cell()
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.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 = 7
cell.build()
model = KRHF(cell, cell.make_kpts([2, 1, 1]))
model.kernel()
model_td = TDRHF(model)
model_td.kernel()
model_gw = KRGW(model_td)
model_gw.kernel()
print(model_gw.mo_energy)