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)
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
# run or load moR
if os.path.isfile(moR_fname):
moR = np.loadtxt(moR_fname)
else:
from pyscf.pbc.gto.cell import gen_uniform_grids
from pyscf.pbc.dft.numint import eval_ao
coords = gen_uniform_grids(cell, gs=dgs)
aoR = eval_ao(cell, coords)
moR = np.dot(aoR, mf.mo_coeff)