def check_sanity(self):
lib.StreamObject.check_sanity(self)
cell = self.cell
if cell.dimension < 3:
raise RuntimeError(
'FFTDF method does not support low-dimension '
'PBC system. DF, MDF or AFTDF methods should '
'be used.\nSee also examples/pbc/31-low_dimensional_pbc.py')
if not cell.has_ecp():
logger.warn(
self, 'FFTDF integrals are found in all-electron '
'calculation. It often causes huge error.\n'
'Recommended methods are DF or MDF. In SCF calculation, '
'they can be initialized as\n'
' mf = mf.density_fit()\nor\n'
' mf = mf.mix_density_fit()')
if cell.ke_cutoff is None:
ke_cutoff = tools.gs_to_cutoff(cell.lattice_vectors(),
self.gs).min()
else:
ke_cutoff = numpy.min(cell.ke_cutoff)
ke_guess = estimate_ke_cutoff(cell, cell.precision)
if ke_cutoff < ke_guess * .8:
gs_guess = tools.cutoff_to_gs(cell.lattice_vectors(), ke_guess)
logger.warn(
self, 'ke_cutoff/gs (%g / %s) is not enough for FFTDF '
'to get integral accuracy %g.\nCoulomb integral error '
'is ~ %.2g Eh.\nRecomended ke_cutoff/gs are %g / %s.',
ke_cutoff, self.gs, cell.precision,
error_for_ke_cutoff(cell, ke_cutoff), ke_guess, gs_guess)
return self
def __init__(self, cell, kpts=numpy.zeros((1, 3))):
self.cell = cell
self.stdout = cell.stdout
self.verbose = cell.verbose
self.max_memory = cell.max_memory
self.kpts = kpts # default is gamma point
self.kpts_band = None
self.auxbasis = None
if cell.dimension == 0:
self.eta = 0.2
self.gs = cell.gs
else:
ke_cutoff = tools.gs_to_cutoff(cell.lattice_vectors(), cell.gs)
ke_cutoff = ke_cutoff[:cell.dimension].min()
self.eta = min(
aft.estimate_eta_for_ke_cutoff(cell, ke_cutoff,
cell.precision),
estimate_eta(cell, cell.precision))
ke_cutoff = aft.estimate_ke_cutoff_for_eta(cell, self.eta,
cell.precision)
self.gs = tools.cutoff_to_gs(cell.lattice_vectors(), ke_cutoff)
self.gs[cell.dimension:] = cell.gs[cell.dimension:]
# Not input options
self.exxdiv = None # to mimic KRHF/KUHF object in function get_coulG
self.auxcell = None
self.blockdim = 240
self.linear_dep_threshold = LINEAR_DEP_THR
self._j_only = False
# If _cderi_to_save is specified, the 3C-integral tensor will be saved in this file.
self._cderi_to_save = tempfile.NamedTemporaryFile(dir=lib.param.TMPDIR)
# If _cderi is specified, the 3C-integral tensor will be read from this file
self._cderi = None
self._keys = set(self.__dict__.keys())
def eta(self):
if self._eta is not None:
return self._eta
else:
cell = self.cell
if cell.dimension == 0:
return 0.2
ke_cutoff = tools.gs_to_cutoff(cell.lattice_vectors(), self.gs)
ke_cutoff = ke_cutoff[:cell.dimension].min()
return aft.estimate_eta_for_ke_cutoff(cell, ke_cutoff, cell.precision)
def check_sanity(self):
lib.StreamObject.check_sanity(self)
cell = self.cell
if not cell.has_ecp():
logger.warn(
self, 'FFTDF integrals are found in all-electron '
'calculation. It often causes huge error.\n'
'Recommended methods are DF or MDF. In SCF calculation, '
'they can be initialized as\n'
' mf = mf.density_fit()\nor\n'
' mf = mf.mix_density_fit()')
if cell.dimension > 0:
if cell.ke_cutoff is None:
ke_cutoff = tools.gs_to_cutoff(cell.lattice_vectors(), self.gs)
ke_cutoff = ke_cutoff[:cell.dimension].min()
else:
ke_cutoff = numpy.min(cell.ke_cutoff)
ke_guess = estimate_ke_cutoff(cell, cell.precision)
if ke_cutoff < ke_guess * .8:
gs_guess = tools.cutoff_to_gs(cell.lattice_vectors(), ke_guess)
logger.warn(
self, 'ke_cutoff/gs (%g / %s) is not enough for FFTDF '
'to get integral accuracy %g.\nCoulomb integral error '
'is ~ %.2g Eh.\nRecomended ke_cutoff/gs are %g / %s.',
ke_cutoff, self.gs, cell.precision,
error_for_ke_cutoff(cell, ke_cutoff), ke_guess, gs_guess)
else:
gs_guess = numpy.copy(self.gs)
if cell.dimension < 3:
err = numpy.exp(-0.87278467 * min(self.gs[cell.dimension:]) -
2.99944305)
err *= cell.nelectron
if err > cell.precision * 10:
gz = numpy.log(
cell.nelectron / cell.precision) / 0.8727847 - 3.4366358
gs_guess[cell.dimension:] = int(gz)
logger.warn(
self, 'gs %s of AFTDF may not be enough to get '
'integral accuracy %g for %dD PBC system.\n'
'Coulomb integral error is ~ %.2g Eh.\n'
'Recomended gs is %s.', self.gs, cell.precision,
cell.dimension, err, gs_guess)
return self
def __init__(self, cell, kpts=numpy.zeros((1,3))):
self.cell = cell
self.stdout = cell.stdout
self.verbose = cell.verbose
self.max_memory = cell.max_memory
self.gs = cell.gs
# For nuclear attraction integrals using Ewald-like technique.
# Set to 0 to swith off Ewald tech and use the regular reciprocal space
# method (solving Poisson equation of nuclear charges in reciprocal space).
if cell.dimension == 0:
self.eta = 0.2
else:
ke_cutoff = tools.gs_to_cutoff(cell.lattice_vectors(), self.gs)
ke_cutoff = ke_cutoff[:cell.dimension].min()
self.eta = max(estimate_eta_for_ke_cutoff(cell, ke_cutoff, cell.precision),
estimate_eta(cell, cell.precision))
self.kpts = kpts
self.blockdim = 240 # to mimic molecular DF object
# Not input options
self.exxdiv = None # to mimic KRHF/KUHF object in function get_coulG
self._keys = set(self.__dict__.keys())