def test_orth_uks_gga_hermi0(self):
xc = 'b88,'
mydf = df.FFTDF(cell_orth)
ni = dft.numint.NumInt()
n, exc0, ref = ni.nr_uks(cell_orth, mydf.grids, xc, dm1, 0)
ref += vj_uks_orth[0] + vj_uks_orth[1]
mydf = multigrid.MultiGridFFTDF(cell_orth)
n, exc1, vxc = multigrid.nr_uks(mydf, xc, dm1, hermi=0, with_j=True)
self.assertAlmostEqual(float(abs(ref-vxc).max()), 0, 8)
self.assertAlmostEqual(abs(exc0-exc1).max(), 0, 7)
def test_orth_uks_gga_hermi0(self):
xc = 'b88,'
mydf = df.FFTDF(cell_orth)
ni = dft.numint.NumInt()
n, exc0, ref = ni.nr_uks(cell_orth, mydf.grids, xc, dm1, 0)
ref += vj_uks_orth[0] + vj_uks_orth[1]
mydf = multigrid.MultiGridFFTDF(cell_orth)
n, exc1, vxc = multigrid.nr_uks(mydf, xc, dm1, hermi=0, with_j=True)
self.assertAlmostEqual(float(abs(ref - vxc).max()), 0, 8)
self.assertAlmostEqual(abs(exc0 - exc1).max(), 0, 8)
def get_veff(ks,
cell=None,
dm=None,
dm_last=0,
vhf_last=0,
hermi=1,
kpt=None,
kpts_band=None):
'''Coulomb + XC functional for UKS. See pyscf/pbc/dft/uks.py
:func:`get_veff` fore more details.
'''
if cell is None: cell = ks.cell
if dm is None: dm = ks.make_rdm1()
if kpt is None: kpt = ks.kpt
t0 = (time.clock(), time.time())
omega, alpha, hyb = ks._numint.rsh_and_hybrid_coeff(ks.xc, spin=cell.spin)
if abs(omega) > 1e-10:
raise NotImplementedError
hybrid = abs(hyb) > 1e-10
if not hybrid and isinstance(ks.with_df, multigrid.MultiGridFFTDF):
n, exc, vxc = multigrid.nr_uks(ks.with_df,
ks.xc,
dm,
hermi,
kpt.reshape(1, 3),
kpts_band,
with_j=True,
return_j=False)
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
return vxc
# ndim = 3 : dm.shape = ([alpha,beta], nao, nao)
ground_state = (dm.ndim == 3 and dm.shape[0] == 2 and kpts_band is None)
if ks.grids.non0tab is None:
ks.grids.build(with_non0tab=True)
if (isinstance(ks.grids, gen_grid.BeckeGrids)
and ks.small_rho_cutoff > 1e-20 and ground_state):
ks.grids = rks.prune_small_rho_grids_(ks, cell, dm, ks.grids, kpt)
t0 = logger.timer(ks, 'setting up grids', *t0)
if not isinstance(dm, numpy.ndarray):
dm = numpy.asarray(dm)
if dm.ndim == 2: # RHF DM
dm = numpy.asarray((dm * .5, dm * .5))
if hermi == 2: # because rho = 0
n, exc, vxc = (0, 0), 0, 0
else:
n, exc, vxc = ks._numint.nr_uks(cell, ks.grids, ks.xc, dm, 0, kpt,
kpts_band)
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
if not hybrid:
vj = ks.get_j(cell, dm[0] + dm[1], hermi, kpt, kpts_band)
vxc += vj
else:
if getattr(ks.with_df, '_j_only', False): # for GDF and MDF
ks.with_df._j_only = False
vj, vk = ks.get_jk(cell, dm, hermi, kpt, kpts_band)
vj = vj[0] + vj[1]
vxc += vj - vk * hyb
if ground_state:
exc -= (numpy.einsum('ij,ji', dm[0], vk[0]) +
numpy.einsum('ij,ji', dm[1], vk[1])).real * hyb * .5
if ground_state:
ecoul = numpy.einsum('ij,ji', dm[0] + dm[1], vj).real * .5
else:
ecoul = None
vxc = lib.tag_array(vxc, ecoul=ecoul, exc=exc, vj=None, vk=None)
return vxc
def get_veff(ks,
cell=None,
dm=None,
dm_last=0,
vhf_last=0,
hermi=1,
kpts=None,
kpts_band=None):
'''Coulomb + XC functional for UKS. See pyscf/pbc/dft/uks.py
:func:`get_veff` fore more details.
'''
if cell is None: cell = ks.cell
if dm is None: dm = ks.make_rdm1()
if kpts is None: kpts = ks.kpts
t0 = (logger.process_clock(), logger.perf_counter())
omega, alpha, hyb = ks._numint.rsh_and_hybrid_coeff(ks.xc, spin=cell.spin)
hybrid = abs(hyb) > 1e-10
if not hybrid and isinstance(ks.with_df, multigrid.MultiGridFFTDF):
n, exc, vxc = multigrid.nr_uks(ks.with_df,
ks.xc,
dm,
hermi,
kpts,
kpts_band,
with_j=True,
return_j=False)
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
return vxc
# ndim = 4 : dm.shape = ([alpha,beta], nkpts, nao, nao)
ground_state = (dm.ndim == 4 and dm.shape[0] == 2 and kpts_band is None)
if ks.grids.non0tab is None:
ks.grids.build(with_non0tab=True)
if (isinstance(ks.grids, gen_grid.BeckeGrids)
and ks.small_rho_cutoff > 1e-20 and ground_state):
ks.grids = rks.prune_small_rho_grids_(ks, cell, dm, ks.grids, kpts)
t0 = logger.timer(ks, 'setting up grids', *t0)
if hermi == 2: # because rho = 0
n, exc, vxc = (0, 0), 0, 0
else:
n, exc, vxc = ks._numint.nr_uks(cell, ks.grids, ks.xc, dm, 0, kpts,
kpts_band)
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
weight = 1. / len(kpts)
if not hybrid:
vj = ks.get_j(cell, dm[0] + dm[1], hermi, kpts, kpts_band)
vxc += vj
else:
if getattr(ks.with_df, '_j_only', False): # for GDF and MDF
ks.with_df._j_only = False
vj, vk = ks.get_jk(cell, dm, hermi, kpts, kpts_band)
vj = vj[0] + vj[1]
vk *= hyb
if abs(omega) > 1e-10:
vklr = ks.get_k(cell, dm, hermi, kpts, kpts_band, omega=omega)
vklr *= (alpha - hyb)
vk += vklr
vxc += vj - vk
if ground_state:
exc -= (np.einsum('Kij,Kji', dm[0], vk[0]) +
np.einsum('Kij,Kji', dm[1], vk[1])).real * .5 * weight
if ground_state:
ecoul = np.einsum('Kij,Kji', dm[0] + dm[1], vj).real * .5 * weight
else:
ecoul = None
vxc = lib.tag_array(vxc, ecoul=ecoul, exc=exc, vj=None, vk=None)
return vxc
