def check_sanity(self):
lib.StreamObject.check_sanity(self)
cell = self.cell
if (cell.dimension < 2 or
(cell.dimension == 2 and cell.low_dim_ft_type == 'inf_vacuum')):
raise RuntimeError(
'FFTDF method does not support 0D/1D 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.mesh_to_cutoff(cell.lattice_vectors(),
self.mesh).min()
else:
ke_cutoff = numpy.min(cell.ke_cutoff)
ke_guess = estimate_ke_cutoff(cell, cell.precision)
if ke_cutoff < ke_guess * KE_SCALING:
mesh_guess = tools.cutoff_to_mesh(cell.lattice_vectors(), ke_guess)
logger.warn(
self, 'ke_cutoff/mesh (%g / %s) is not enough for FFTDF '
'to get integral accuracy %g.\nCoulomb integral error '
'is ~ %.2g Eh.\nRecommended ke_cutoff/mesh are %g / %s.',
ke_cutoff, self.mesh, cell.precision,
error_for_ke_cutoff(cell, ke_cutoff), ke_guess, mesh_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.mesh = cell.mesh
# 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.mesh_to_cutoff(cell.lattice_vectors(), self.mesh)
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
# to mimic molecular DF object
self.blockdim = getattr(__config__, 'pbc_df_df_DF_blockdim', 240)
# The following attributes are not input options.
self.exxdiv = None # to mimic KRHF/KUHF object in function get_coulG
self._keys = set(self.__dict__.keys())
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
# Search for optimized eta and mesh here.
if cell.dimension == 0:
self.eta = 0.2
self.mesh = cell.mesh
else:
ke_cutoff = tools.mesh_to_cutoff(cell.lattice_vectors(), cell.mesh)
ke_cutoff = ke_cutoff[:cell.dimension].min()
eta_cell = aft.estimate_eta_for_ke_cutoff(cell, ke_cutoff,
cell.precision)
eta_guess = estimate_eta(cell, cell.precision)
if eta_cell < eta_guess:
self.eta = eta_cell
# TODO? Round off mesh to the nearest odd numbers.
# Odd number of grids is preferred because even number of
# grids may break the conjugation symmetry between the
# k-points k and -k.
#?self.mesh = [(n//2)*2+1 for n in cell.mesh]
self.mesh = cell.mesh
else:
self.eta = eta_guess
ke_cutoff = aft.estimate_ke_cutoff_for_eta(
cell, self.eta, cell.precision)
self.mesh = tools.cutoff_to_mesh(cell.lattice_vectors(),
ke_cutoff)
if cell.dimension < 2 or cell.low_dim_ft_type == 'inf_vacuum':
self.mesh[cell.dimension:] = cell.mesh[cell.dimension:]
# exp_to_discard to remove diffused fitting functions. The diffused
# fitting functions may cause linear dependency in DF metric. Removing
# the fitting functions whose exponents are smaller than exp_to_discard
# can improve the linear dependency issue. However, this parameter
# affects the quality of the auxiliary basis. The default value of
# this parameter was set to 0.2 in v1.5.1 or older and was changed to
# 0 since v1.5.2.
self.exp_to_discard = cell.exp_to_discard
# The following attributes are not input options.
self.exxdiv = None # to mimic KRHF/KUHF object in function get_coulG
self.auxcell = None
self.blockdim = getattr(__config__, 'pbc_df_df_DF_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.mesh_to_cutoff(cell.lattice_vectors(), self.mesh)
ke_cutoff = ke_cutoff[:cell.dimension].min()
return aft.estimate_eta_for_ke_cutoff(cell, ke_cutoff, cell.precision)
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.mesh_to_cutoff(cell.lattice_vectors(), self.mesh)
ke_cutoff = ke_cutoff[:cell.dimension].min()
return aft.estimate_eta_for_ke_cutoff(cell, ke_cutoff, cell.precision)
def _guess_omega(cell, kpts, mesh=None):
nao = cell.npgto_nr()
nkpts = len(kpts)
nkk = nkpts**(1./3) * 2 - 1
if mesh is None:
mesh = [max(5, int(cell.rcut * nao ** (1./3) / nkk + 1))] * 3
mesh = np.min([cell.mesh, mesh], axis=0)
ke_cutoff = min(pbctools.mesh_to_cutoff(cell.lattice_vectors(), mesh[:cell.dimension]))
omega = aft.estimate_omega_for_ke_cutoff(cell, ke_cutoff)
return omega, mesh, ke_cutoff
def check_sanity(self):
lib.StreamObject.check_sanity(self)
cell = self.cell
if not cell.has_ecp():
logger.warn(
self, 'AFTDF 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.mesh_to_cutoff(cell.lattice_vectors(),
self.mesh)
ke_cutoff = ke_cutoff[:cell.dimension].min()
else:
ke_cutoff = numpy.min(cell.ke_cutoff)
ke_guess = estimate_ke_cutoff(cell, cell.precision)
mesh_guess = tools.cutoff_to_mesh(cell.lattice_vectors(), ke_guess)
if ke_cutoff < ke_guess * KE_SCALING:
logger.warn(
self, 'ke_cutoff/mesh (%g / %s) is not enough for AFTDF '
'to get integral accuracy %g.\nCoulomb integral error '
'is ~ %.2g Eh.\nRecommended ke_cutoff/mesh are %g / %s.',
ke_cutoff, self.mesh, cell.precision,
error_for_ke_cutoff(cell, ke_cutoff), ke_guess, mesh_guess)
else:
mesh_guess = numpy.copy(self.mesh)
if cell.dimension < 3:
err = numpy.exp(-0.436392335 * min(self.mesh[cell.dimension:]) -
2.99944305)
err *= cell.nelectron
meshz = pbcgto.cell._mesh_inf_vaccum(cell)
mesh_guess[cell.dimension:] = int(meshz)
if err > cell.precision * 10:
logger.warn(
self, 'mesh %s of AFTDF may not be enough to get '
'integral accuracy %g for %dD PBC system.\n'
'Coulomb integral error is ~ %.2g Eh.\n'
'Recommended mesh is %s.', self.mesh, cell.precision,
cell.dimension, err, mesh_guess)
if (cell.mesh[cell.dimension:] / (1. * meshz) > 1.1).any():
meshz = pbcgto.cell._mesh_inf_vaccum(cell)
logger.warn(
self,
'setting mesh %s of AFTDF too high in non-periodic direction '
'(=%s) can result in an unnecessarily slow calculation.\n'
'For coulomb integral error of ~ %.2g Eh in %dD PBC, \n'
'a recommended mesh for non-periodic direction is %s.',
self.mesh, self.mesh[cell.dimension:], cell.precision,
cell.dimension, mesh_guess[cell.dimension:])
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
# Search for optimized eta and mesh here.
if cell.dimension == 0:
self.eta = 0.2
self.mesh = cell.mesh
else:
ke_cutoff = tools.mesh_to_cutoff(cell.lattice_vectors(), cell.mesh)
ke_cutoff = ke_cutoff[:cell.dimension].min()
eta_cell = aft.estimate_eta_for_ke_cutoff(cell, ke_cutoff, cell.precision)
eta_guess = estimate_eta(cell, cell.precision)
if eta_cell < eta_guess:
self.eta = eta_cell
# TODO? Round off mesh to the nearest odd numbers.
# Odd number of grids is preferred because even number of
# grids may break the conjugation symmetry between the
# k-points k and -k.
#?self.mesh = [(n//2)*2+1 for n in cell.mesh]
self.mesh = cell.mesh
else:
self.eta = eta_guess
ke_cutoff = aft.estimate_ke_cutoff_for_eta(cell, self.eta, cell.precision)
self.mesh = tools.cutoff_to_mesh(cell.lattice_vectors(), ke_cutoff)
if cell.dimension < 2 or cell.low_dim_ft_type == 'inf_vacuum':
self.mesh[cell.dimension:] = cell.mesh[cell.dimension:]
# exp_to_discard to remove diffused fitting functions. The diffused
# fitting functions may cause linear dependency in DF metric. Removing
# the fitting functions whose exponents are smaller than exp_to_discard
# can improve the linear dependency issue. However, this parameter
# affects the quality of the auxiliary basis. The default value of
# this parameter was set to 0.2 in v1.5.1 or older and was changed to
# 0 since v1.5.2.
self.exp_to_discard = cell.exp_to_discard
# The following attributes are not input options.
self.exxdiv = None # to mimic KRHF/KUHF object in function get_coulG
self.auxcell = None
self.blockdim = getattr(__config__, 'pbc_df_df_DF_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 check_sanity(self):
lib.StreamObject.check_sanity(self)
cell = self.cell
if not cell.has_ecp():
logger.warn(self, 'AFTDF 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.mesh_to_cutoff(cell.lattice_vectors(), self.mesh)
ke_cutoff = ke_cutoff[:cell.dimension].min()
else:
ke_cutoff = numpy.min(cell.ke_cutoff)
ke_guess = estimate_ke_cutoff(cell, cell.precision)
mesh_guess = tools.cutoff_to_mesh(cell.lattice_vectors(), ke_guess)
if ke_cutoff < ke_guess * KE_SCALING:
logger.warn(self, 'ke_cutoff/mesh (%g / %s) is not enough for AFTDF '
'to get integral accuracy %g.\nCoulomb integral error '
'is ~ %.2g Eh.\nRecommended ke_cutoff/mesh are %g / %s.',
ke_cutoff, self.mesh, cell.precision,
error_for_ke_cutoff(cell, ke_cutoff), ke_guess, mesh_guess)
else:
mesh_guess = numpy.copy(self.mesh)
if cell.dimension < 3:
err = numpy.exp(-0.436392335*min(self.mesh[cell.dimension:]) - 2.99944305)
err *= cell.nelectron
meshz = pbcgto.cell._mesh_inf_vaccum(cell)
mesh_guess[cell.dimension:] = int(meshz)
if err > cell.precision*10:
logger.warn(self, 'mesh %s of AFTDF may not be enough to get '
'integral accuracy %g for %dD PBC system.\n'
'Coulomb integral error is ~ %.2g Eh.\n'
'Recommended mesh is %s.',
self.mesh, cell.precision, cell.dimension, err, mesh_guess)
if (cell.mesh[cell.dimension:]/(1.*meshz) > 1.1).any():
meshz = pbcgto.cell._mesh_inf_vaccum(cell)
logger.warn(self, 'setting mesh %s of AFTDF too high in non-periodic direction '
'(=%s) can result in an unnecessarily slow calculation.\n'
'For coulomb integral error of ~ %.2g Eh in %dD PBC, \n'
'a recommended mesh for non-periodic direction is %s.',
self.mesh, self.mesh[cell.dimension:], cell.precision,
cell.dimension, mesh_guess[cell.dimension:])
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.mesh = cell.mesh
else:
ke_cutoff = tools.mesh_to_cutoff(cell.lattice_vectors(), cell.mesh)
ke_cutoff = ke_cutoff[:cell.dimension].min()
eta_cell = aft.estimate_eta_for_ke_cutoff(cell, ke_cutoff,
cell.precision)
eta_guess = estimate_eta(cell, cell.precision)
if eta_cell < eta_guess:
self.eta = eta_cell
self.mesh = cell.mesh
else:
self.eta = eta_guess
ke_cutoff = aft.estimate_ke_cutoff_for_eta(
cell, self.eta, cell.precision)
self.mesh = tools.cutoff_to_mesh(cell.lattice_vectors(),
ke_cutoff)
self.mesh[cell.dimension:] = cell.mesh[cell.dimension:]
# Not input options
self.exxdiv = None # to mimic KRHF/KUHF object in function get_coulG
self.auxcell = None
self.blockdim = getattr(__config__, 'pbc_df_df_DF_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 __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.mesh = cell.mesh
# 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.mesh_to_cutoff(cell.lattice_vectors(), self.mesh)
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
# to mimic molecular DF object
self.blockdim = getattr(__config__, 'pbc_df_df_DF_blockdim', 240)
# The following attributes are not input options.
self.exxdiv = None # to mimic KRHF/KUHF object in function get_coulG
self._keys = set(self.__dict__.keys())