def test_cplx(self):
"""Tests whether complex conjugation is handled correctly."""
# Perform mf calculation
model_rhf = RHF(self.cell)
model_rhf.kernel()
# Add random phases
import numpy
numpy.random.seed(0)
p = numpy.exp(2.j * numpy.pi * numpy.random.rand(model_rhf.mo_coeff.shape[1]))
model_rhf.mo_coeff = model_rhf.mo_coeff * p[numpy.newaxis, :]
m_ref = PhysERI(model_rhf).tdhf_full_form()
td_model_rhf = TDRHF(model_rhf)
assert not td_model_rhf.fast
td_model_rhf.kernel()
with self.assertRaises(ValueError):
td_model_rhf.fast = True
td_model_rhf.kernel()
self.assertIsInstance(td_model_rhf.eri, PhysERI4)
m = td_model_rhf.eri.tdhf_full_form()
testing.assert_allclose(m, m_ref, atol=1e-14)
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()
cls.model_rhf = model_rhf = RHF(cell)
model_rhf.kernel()
cls.td_model_rhf = td_model_rhf = TDHF(model_rhf)
td_model_rhf.nroots = 5
td_model_rhf.kernel()
cls.ref_m_rhf = retrieve_m(td_model_rhf)
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.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()
alat0 = 3.6
axes = (np.ones((3, 3)) - np.eye(3)) * alat0 / 2.0
elem = ['C', 'C']
pos = np.array([[0, 0, 0], [0.5, 0.5, 0.5]]) * alat0
atoms = pqscf.atom_text(elem, pos)
gs = np.array([mygs] * 3)
basis = bfd_basis()
cell = gto.M(a=axes,
atom=atoms,
verbose=3,
gs=gs,
pseudo={'C': 'bfd'},
basis=basis)
mf = RHF(cell)
mf.chkfile = chkfile_fname
mf.conv_tol = 1e-6
# run or load RHF
if os.path.isfile(chkfile_fname):
from pyscf import lib
mf.__dict__.update(lib.chkfile.load(chkfile_fname, 'scf'))
else:
mf.kernel()
# end if
# grid density for molecular orbital
mydgs = 16
dgs = np.array([mydgs] * 3)
moR_fname = 'gs%d_' % mydgs + moR_fname
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)
chkfile_fname = 'bfd.h5'
moR_fname = 'moR.dat'
rho_fname = 'rho.dat'
alat0 = 3.6
axes = (np.ones((3,3))-np.eye(3))*alat0/2.0
elem = ['C','C']
pos = np.array([[0,0,0],[0.5,0.5,0.5]])*alat0
atoms = pqscf.atom_text(elem,pos)
gs = np.array([mygs]*3)
basis = bfd_basis()
cell = gto.M(a=axes,atom=atoms,verbose=3
,gs=gs,pseudo={'C':'bfd'},basis=basis)
mf = RHF(cell)
mf.chkfile = chkfile_fname
mf.conv_tol = 1e-6
# run or load RHF
if os.path.isfile(chkfile_fname):
from pyscf import lib
mf.__dict__.update(lib.chkfile.load(chkfile_fname,'scf'))
else:
mf.kernel()
# end if
# grid density for molecular orbital
mydgs = 16
dgs = np.array([mydgs]*3)
moR_fname = 'gs%d_'%mydgs+moR_fname