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 = (time.clock(), time.time())
if ks.grids.coords is None:
ks.grids.build()
small_rho_cutoff = ks.small_rho_cutoff
t0 = logger.timer(ks, 'setting up grids', *t0)
else:
small_rho_cutoff = 0
dm = np.asarray(dm)
nao = dm.shape[-1]
# ndim = 4 : dm.shape = (alpha_beta, nkpts, nao, nao)
ground_state = (dm.ndim == 4 and kpts_band is None)
nkpts = len(kpts)
if hermi == 2: # because rho = 0
n, ks._exc, vx = 0, 0, 0
else:
n, ks._exc, vx = ks._numint.nr_uks(cell, ks.grids, ks.xc, dm, 1,
kpts, kpts_band)
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
hyb = ks._numint.hybrid_coeff(ks.xc, spin=(cell.spin>0)+1)
if abs(hyb) < 1e-10:
vj = ks.get_j(cell, dm, hermi, kpts, kpts_band)
vhf = lib.asarray([vj[0]+vj[1]] * 2)
else:
vj, vk = ks.get_jk(cell, dm, hermi, kpts, kpts_band)
vhf = pbcuhf._makevhf(vj, vk*hyb)
if ground_state:
ks._exc -= (np.einsum('Kij,Kji', dm[0], vk[0]) +
np.einsum('Kij,Kji', dm[1], vk[1])).real * .5 * hyb * (1./nkpts)
if ground_state:
ks._ecoul = np.einsum('Kij,Kji', dm[0]+dm[1], vj[0]+vj[1]).real * .5 * (1./nkpts)
if small_rho_cutoff > 1e-20 and ground_state:
# Filter grids the first time setup grids
idx = ks._numint.large_rho_indices(cell, dm, ks.grids,
small_rho_cutoff, kpts)
logger.debug(ks, 'Drop grids %d',
ks.grids.weights.size - np.count_nonzero(idx))
ks.grids.coords = np.asarray(ks.grids.coords [idx], order='C')
ks.grids.weights = np.asarray(ks.grids.weights[idx], order='C')
ks._numint.non0tab = None
return vhf + vx
def get_veff(ks, cell=None, dm=None, dm_last=0, vhf_last=0, hermi=1,
kpts=None, kpt_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 = (time.clock(), time.time())
if ks.grids.coords is None:
ks.grids.build()
small_rho_cutoff = ks.small_rho_cutoff
t0 = logger.timer(ks, 'setting up grids', *t0)
else:
small_rho_cutoff = 0
dm = np.asarray(dm)
nao = dm.shape[-1]
# ndim = 4 : dm.shape = (alpha_beta, nkpts, nao, nao)
ground_state = (dm.ndim == 4 and kpt_band is None)
nkpts = len(kpts)
if hermi == 2: # because rho = 0
n, ks._exc, vx = 0, 0, 0
else:
n, ks._exc, vx = ks._numint.nr_uks(cell, ks.grids, ks.xc, dm, 1,
kpts, kpt_band)
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
hyb = ks._numint.hybrid_coeff(ks.xc, spin=(cell.spin>0)+1)
if abs(hyb) < 1e-10:
vj = ks.get_j(cell, dm, hermi, kpts, kpt_band)
vhf = lib.asarray([vj[0]+vj[1]] * 2)
else:
vj, vk = ks.get_jk(cell, dm, hermi, kpts, kpt_band)
vhf = pbcuhf._makevhf(vj, vk*hyb)
if ground_state:
ks._exc -= (np.einsum('Kij,Kji', dm[0], vk[0]) +
np.einsum('Kij,Kji', dm[1], vk[1])).real * .5 * hyb * (1./nkpts)
if ground_state:
ks._ecoul = np.einsum('Kij,Kji', dm[0]+dm[1], vj[0]+vj[1]).real * .5 * (1./nkpts)
if small_rho_cutoff > 1e-20 and ground_state:
# Filter grids the first time setup grids
idx = ks._numint.large_rho_indices(cell, dm, ks.grids,
small_rho_cutoff, kpts)
logger.debug(ks, 'Drop grids %d',
ks.grids.weights.size - np.count_nonzero(idx))
ks.grids.coords = np.asarray(ks.grids.coords [idx], order='C')
ks.grids.weights = np.asarray(ks.grids.weights[idx], order='C')
ks._numint.non0tab = None
return vhf + vx
def get_veff(ks,
cell=None,
dm=None,
dm_last=0,
vhf_last=0,
hermi=1,
kpt=None,
kpt_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())
if ks.grids.coords is None:
ks.grids.build(with_non0tab=True)
small_rho_cutoff = ks.small_rho_cutoff
t0 = logger.timer(ks, 'setting up grids', *t0)
else:
small_rho_cutoff = 0
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, ks._exc, vx = (0, 0), 0, 0
else:
n, ks._exc, vx = ks._numint.nr_uks(cell, ks.grids, ks.xc, dm, 0, kpt,
kpt_band)
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
# ndim = 3 : dm.shape = ([alpha,beta], nao, nao)
ground_state = (dm.ndim == 3 and dm.shape[0] == 2)
hyb = ks._numint.hybrid_coeff(ks.xc, spin=cell.spin)
if abs(hyb) < 1e-10:
vj = ks.get_j(cell, dm, hermi, kpt, kpt_band)
vhf = lib.asarray([vj[0] + vj[1]] * 2)
else:
vj, vk = ks.get_jk(cell, dm, hermi, kpt, kpt_band)
vhf = pbcuhf._makevhf(vj, vk * hyb)
if ground_state:
ks._exc -= (numpy.einsum('ij,ji', dm[0], vk[0]) +
numpy.einsum('ij,ji', dm[1], vk[1])).real * .5 * hyb
if ground_state:
ks._ecoul = numpy.einsum('ij,ji', dm[0] + dm[1],
vj[0] + vj[1]).real * .5
nelec = cell.nelec
if (small_rho_cutoff > 1e-20 and ground_state
and abs(n[0] - nelec[0]) < 0.01 * n[0]
and abs(n[1] - nelec[1]) < 0.01 * n[1]):
# Filter grids the first time setup grids
idx = ks._numint.large_rho_indices(cell, dm, ks.grids,
small_rho_cutoff, kpt)
logger.debug(ks, 'Drop grids %d',
ks.grids.weights.size - numpy.count_nonzero(idx))
ks.grids.coords = numpy.asarray(ks.grids.coords[idx], order='C')
ks.grids.weights = numpy.asarray(ks.grids.weights[idx], order='C')
ks.grids.non0tab = ks.grids.make_mask(cell, ks.grids.coords)
return vhf + vx