def get_veff(ks, mol=None, dm=None, dm_last=0, vhf_last=0, hermi=1):
'''Coulomb + XC functional for UKS. See pyscf/dft/rks.py
:func:`get_veff` fore more details.
'''
if mol is None: mol = self.mol
if dm is None: dm = ks.make_rdm1()
if not isinstance(dm, numpy.ndarray):
dm = numpy.asarray(dm)
if dm.ndim == 2: # RHF DM
dm = numpy.asarray((dm * .5, dm * .5))
ground_state = (dm.ndim == 3 and dm.shape[0] == 2)
t0 = (time.clock(), time.time())
if ks.grids.coords is None:
ks.grids.build(with_non0tab=True)
if ks.small_rho_cutoff > 1e-20 and ground_state:
ks.grids = rks.prune_small_rho_grids_(ks, mol, dm[0] + dm[1],
ks.grids)
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(mol, ks.grids, ks.xc, dm)
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
hyb = ks._numint.hybrid_coeff(ks.xc, spin=mol.spin)
if abs(hyb) < 1e-10:
vk = None
if (ks._eri is None and ks.direct_scf
and getattr(vhf_last, 'vj', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj = ks.get_j(mol, ddm, hermi)
vj += vhf_last.vj
else:
vj = ks.get_j(mol, dm, hermi)
vxc += vj[0] + vj[1]
else:
if (ks._eri is None and ks.direct_scf
and getattr(vhf_last, 'vk', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj, vk = ks.get_jk(mol, ddm, hermi)
vj += vhf_last.vj
vk += vhf_last.vk
else:
vj, vk = ks.get_jk(mol, dm, hermi)
vxc += vj[0] + vj[1] - vk * hyb
if ground_state:
exc -= (numpy.einsum('ij,ji', dm[0], vk[0]) +
numpy.einsum('ij,ji', dm[1], vk[1])) * hyb * .5
if ground_state:
ecoul = numpy.einsum('ij,ji', dm[0] + dm[1], vj[0] + vj[1]) * .5
else:
ecoul = None
vxc = lib.tag_array(vxc, ecoul=ecoul, exc=exc, vj=vj, vk=vk)
return vxc
def get_veff(ks, mol=None, dm=None, dm_last=0, vhf_last=0, hermi=1):
'''Coulomb + XC functional for GKS.
'''
if mol is None: mol = self.mol
if dm is None: dm = ks.make_rdm1()
t0 = (time.clock(), time.time())
ground_state = (isinstance(dm, numpy.ndarray) and dm.ndim == 2)
assert (hermi == 1)
dm = numpy.asarray(dm)
nso = dm.shape[-1]
nao = nso // 2
dm_a = dm[..., :nao, :nao].real
dm_b = dm[..., nao:, nao:].real
if ks.grids.coords is None:
ks.grids.build(with_non0tab=True)
if ks.small_rho_cutoff > 1e-20 and ground_state:
ks.grids = rks.prune_small_rho_grids_(ks, mol, dm_a + dm_b,
ks.grids)
t0 = logger.timer(ks, 'setting up grids', *t0)
if ks.nlc != '':
if ks.nlcgrids.coords is None:
ks.nlcgrids.build(with_non0tab=True)
if ks.small_rho_cutoff > 1e-20 and ground_state:
ks.nlcgrids = rks.prune_small_rho_grids_(
ks, mol, dm_a + dm_b, ks.nlcgrids)
t0 = logger.timer(ks, 'setting up nlc grids', *t0)
max_memory = ks.max_memory - lib.current_memory()[0]
ni = ks._numint
n, exc, vxc = ni.nr_uks(mol,
ks.grids,
ks.xc, (dm_a, dm_b),
max_memory=max_memory)
if ks.nlc != '':
assert ('VV10' in ks.nlc.upper())
_, enlc, vnlc = ni.nr_rks(mol,
ks.nlcgrids,
ks.xc + '__' + ks.nlc,
dm_a + dm_b,
max_memory=max_memory)
exc += enlc
vxc += vnlc
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
if vxc.ndim == 4:
raise NotImplementedError
vxc = numpy.asarray(scipy.linalg.block_diag(*vxc), dtype=dm.dtype)
#enabling range-separated hybrids
omega, alpha, hyb = ni.rsh_and_hybrid_coeff(ks.xc, spin=mol.spin)
if abs(hyb) < 1e-10 and abs(alpha) < 1e-10:
vk = None
if (ks._eri is None and ks.direct_scf
and getattr(vhf_last, 'vj', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj = ks.get_j(mol, ddm, hermi)
vj += vhf_last.vj
else:
vj = ks.get_j(mol, dm, hermi)
vxc += vj
else:
if (ks._eri is None and ks.direct_scf
and getattr(vhf_last, 'vk', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj, vk = ks.get_jk(mol, ddm, hermi)
vk *= hyb
if abs(omega) > 1e-10:
vklr = _get_k_lr(mol, ddm, omega, hermi)
vklr *= (alpha - hyb)
vk += vklr
vj += vhf_last.vj
vk += vhf_last.vk
else:
vj, vk = ks.get_jk(mol, dm, hermi)
vk *= hyb
if abs(omega) > 1e-10:
vklr = _get_k_lr(mol, dm, omega, hermi)
vklr *= (alpha - hyb)
vk += vklr
vxc += vj - vk
if ground_state:
exc -= numpy.einsum('ij,ji', dm, vk).real * .5
if ground_state:
ecoul = numpy.einsum('ij,ji', dm, vj).real * .5
else:
ecoul = None
vxc = lib.tag_array(vxc, ecoul=ecoul, exc=exc, vj=vj, vk=vk)
return vxc
def get_veff(ks, mol=None, dm=None, dm_last=0, vhf_last=0, hermi=1):
'''Coulomb + XC functional for GKS.
'''
if mol is None: mol = self.mol
if dm is None: dm = ks.make_rdm1()
t0 = (time.clock(), time.time())
ground_state = (isinstance(dm, numpy.ndarray) and dm.ndim == 2)
assert(hermi == 1)
dm = numpy.asarray(dm)
nso = dm.shape[-1]
nao = nso // 2
dm_a = dm[...,:nao,:nao].real
dm_b = dm[...,nao:,nao:].real
if ks.grids.coords is None:
ks.grids.build(with_non0tab=True)
if ks.small_rho_cutoff > 1e-20 and ground_state:
ks.grids = rks.prune_small_rho_grids_(ks, mol, dm_a+dm_b, ks.grids)
t0 = logger.timer(ks, 'setting up grids', *t0)
if ks.nlc != '':
if ks.nlcgrids.coords is None:
ks.nlcgrids.build(with_non0tab=True)
if ks.small_rho_cutoff > 1e-20 and ground_state:
ks.nlcgrids = rks.prune_small_rho_grids_(ks, mol, dm_a+dm_b, ks.nlcgrids)
t0 = logger.timer(ks, 'setting up nlc grids', *t0)
max_memory = ks.max_memory - lib.current_memory()[0]
ni = ks._numint
n, exc, vxc = ni.nr_uks(mol, ks.grids, ks.xc, (dm_a,dm_b), max_memory=max_memory)
if ks.nlc != '':
assert('VV10' in ks.nlc.upper())
_, enlc, vnlc = ni.nr_rks(mol, ks.nlcgrids, ks.xc+'__'+ks.nlc, dm_a+dm_b,
max_memory=max_memory)
exc += enlc
vxc += vnlc
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
if vxc.ndim == 4:
raise NotImplementedError
vxc = numpy.asarray(scipy.linalg.block_diag(*vxc), dtype=dm.dtype)
#enabling range-separated hybrids
omega, alpha, hyb = ni.rsh_and_hybrid_coeff(ks.xc, spin=mol.spin)
if abs(hyb) < 1e-10 and abs(alpha) < 1e-10:
vk = None
if (ks._eri is None and ks.direct_scf and
getattr(vhf_last, 'vj', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj = ks.get_j(mol, ddm, hermi)
vj += vhf_last.vj
else:
vj = ks.get_j(mol, dm, hermi)
vxc += vj
else:
if (ks._eri is None and ks.direct_scf and
getattr(vhf_last, 'vk', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj, vk = ks.get_jk(mol, ddm, hermi)
vk *= hyb
if abs(omega) > 1e-10:
vklr = _get_k_lr(mol, ddm, omega, hermi)
vklr *= (alpha - hyb)
vk += vklr
vj += vhf_last.vj
vk += vhf_last.vk
else:
vj, vk = ks.get_jk(mol, dm, hermi)
vk *= hyb
if abs(omega) > 1e-10:
vklr = _get_k_lr(mol, dm, omega, hermi)
vklr *= (alpha - hyb)
vk += vklr
vxc += vj - vk
if ground_state:
exc -= numpy.einsum('ij,ji', dm, vk).real * .5
if ground_state:
ecoul = numpy.einsum('ij,ji', dm, vj).real * .5
else:
ecoul = None
vxc = lib.tag_array(vxc, ecoul=ecoul, exc=exc, vj=vj, vk=vk)
return vxc
def get_veff(ks, mol=None, dm=None, dm_last=0, vhf_last=0, hermi=1):
'''Coulomb + XC functional
.. note::
This function will change the ks object.
Args:
ks : an instance of :class:`RKS`
XC functional are controlled by ks.xc attribute. Attribute
ks.grids might be initialized.
dm : ndarray or list of ndarrays
A density matrix or a list of density matrices
Kwargs:
dm_last : ndarray or a list of ndarrays or 0
The density matrix baseline. If not 0, this function computes the
increment of HF potential w.r.t. the reference HF potential matrix.
vhf_last : ndarray or a list of ndarrays or 0
The reference Vxc potential matrix.
hermi : int
Whether J, K matrix is hermitian
| 0 : no hermitian or symmetric
| 1 : hermitian
| 2 : anti-hermitian
Returns:
matrix Veff = J + Vxc. Veff can be a list matrices, if the input
dm is a list of density matrices.
'''
if mol is None: mol = ks.mol
if dm is None: dm = ks.make_rdm1()
t0 = (time.clock(), time.time())
ground_state = (isinstance(dm, numpy.ndarray) and dm.ndim == 2)
if ks.grids.coords is None:
ks.grids.build(with_non0tab=True)
if ks.small_rho_cutoff > 1e-20 and ground_state:
ks.grids = rks.prune_small_rho_grids_(ks, mol, dm, ks.grids)
t0 = logger.timer(ks, 'setting up grids', *t0)
if hermi == 2: # because rho = 0
n, exc, vxc = 0, 0, 0
else:
max_memory = ks.max_memory - lib.current_memory()[0]
n, exc, vxc = ks._numint.r_vxc(mol, ks.grids, ks.xc, dm, hermi=hermi,
max_memory=max_memory)
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
omega, alpha, hyb = ks._numint.rsh_and_hybrid_coeff(ks.xc, spin=mol.spin)
if abs(hyb) < 1e-10:
vk = None
if (ks._eri is None and ks.direct_scf and
getattr(vhf_last, 'vj', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj = ks.get_j(mol, ddm, hermi)
vj += vhf_last.vj
else:
vj = ks.get_j(mol, dm, hermi)
vxc += vj
else:
# if (ks._eri is None and ks.direct_scf and
# getattr(vhf_last, 'vk', None) is not None):
# ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
# vj, vk = ks.get_jk(mol, ddm, hermi)
# vj += vhf_last.vj
# vk += vhf_last.vk
# else:
# vj, vk = ks.get_jk(mol, dm, hermi)
# vxc += vj - vk * hyb
#
# if ground_state:
# exc -= numpy.einsum('ij,ji', dm, vk).real * hyb * .5
raise NotImplementedError
if ground_state:
ecoul = numpy.einsum('ij,ji', dm, vj).real * .5
else:
ecoul = None
vxc = lib.tag_array(vxc, ecoul=ecoul, exc=exc, vj=vj, vk=vk)
return vxc
def get_veff(ks, mol=None, dm=None, dm_last=0, vhf_last=0, hermi=1):
'''Coulomb + XC functional for UKS. See pyscf/dft/rks.py
:func:`get_veff` fore more details.
'''
if mol is None: mol = ks.mol
if dm is None: dm = ks.make_rdm1()
if not isinstance(dm, numpy.ndarray):
dm = numpy.asarray(dm)
if dm.ndim == 2: # RHF DM
dm = numpy.asarray((dm * .5, dm * .5))
ground_state = (dm.ndim == 3 and dm.shape[0] == 2)
t0 = (time.clock(), time.time())
if ks.grids.coords is None:
ks.grids.build(with_non0tab=True)
if ks.small_rho_cutoff > 1e-20 and ground_state:
ks.grids = rks.prune_small_rho_grids_(ks, mol, dm[0] + dm[1],
ks.grids)
t0 = logger.timer(ks, 'setting up grids', *t0)
if ks.nlc != '':
if ks.nlcgrids.coords is None:
ks.nlcgrids.build(with_non0tab=True)
if ks.small_rho_cutoff > 1e-20 and ground_state:
ks.nlcgrids = rks.prune_small_rho_grids_(
ks, mol, dm[0] + dm[1], ks.nlcgrids)
t0 = logger.timer(ks, 'setting up nlc grids', *t0)
ni = ks._numint
if hermi == 2: # because rho = 0
n, exc, vxc = (0, 0), 0, 0
else:
max_memory = ks.max_memory - lib.current_memory()[0]
n, exc, vxc = ni.nr_uks(mol,
ks.grids,
ks.xc,
dm,
max_memory=max_memory)
if ks.nlc != '':
assert ('VV10' in ks.nlc.upper())
_, enlc, vnlc = ni.nr_rks(mol,
ks.nlcgrids,
ks.xc + '__' + ks.nlc,
dm[0] + dm[1],
max_memory=max_memory)
exc += enlc
vxc += vnlc
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
#enabling range-separated hybrids
omega, alpha, hyb = ni.rsh_and_hybrid_coeff(ks.xc, spin=mol.spin)
if abs(hyb) < 1e-10 and abs(alpha) < 1e-10:
vk = None
if (ks._eri is None and ks.direct_scf
and getattr(vhf_last, 'vj', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj = ks.get_j(mol, ddm[0] + ddm[1], hermi)
vj += vhf_last.vj
else:
vj = ks.get_j(mol, dm[0] + dm[1], hermi)
vxc += vj
else:
if (ks._eri is None and ks.direct_scf
and getattr(vhf_last, 'vk', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj, vk = ks.get_jk(mol, ddm, hermi)
vk *= hyb
if abs(omega) > 1e-10:
vklr = ks.get_k(mol, ddm, hermi, omega)
vklr *= (alpha - hyb)
vk += vklr
vj = vj[0] + vj[1] + vhf_last.vj
vk += vhf_last.vk
else:
vj, vk = ks.get_jk(mol, dm, hermi)
vj = vj[0] + vj[1]
vk *= hyb
if abs(omega) > 1e-10:
vklr = ks.get_k(mol, dm, hermi, omega)
vklr *= (alpha - hyb)
vk += vklr
vxc += vj - vk
if ground_state:
exc -= (numpy.einsum('ij,ji', dm[0], vk[0]).real +
numpy.einsum('ij,ji', dm[1], vk[1]).real) * .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=vj, vk=vk)
return vxc
def get_veff(ks, mol=None, dm=None, dm_last=0, vhf_last=0, hermi=1):
'''Coulomb + XC functional for UKS. See pyscf/dft/rks.py
:func:`get_veff` fore more details.
'''
if mol is None: mol = ks.mol
if dm is None: dm = ks.make_rdm1()
if not isinstance(dm, numpy.ndarray):
dm = numpy.asarray(dm)
if dm.ndim == 2: # RHF DM
dm = numpy.asarray((dm*.5,dm*.5))
ground_state = (dm.ndim == 3 and dm.shape[0] == 2)
t0 = (time.clock(), time.time())
if ks.grids.coords is None:
ks.grids.build(with_non0tab=True)
if ks.small_rho_cutoff > 1e-20 and ground_state:
ks.grids = rks.prune_small_rho_grids_(ks, mol, dm[0]+dm[1], ks.grids)
t0 = logger.timer(ks, 'setting up grids', *t0)
if ks.nlc != '':
if ks.nlcgrids.coords is None:
ks.nlcgrids.build(with_non0tab=True)
if ks.small_rho_cutoff > 1e-20 and ground_state:
ks.nlcgrids = rks.prune_small_rho_grids_(ks, mol, dm[0]+dm[1], ks.nlcgrids)
t0 = logger.timer(ks, 'setting up nlc grids', *t0)
ni = ks._numint
if hermi == 2: # because rho = 0
n, exc, vxc = (0,0), 0, 0
else:
max_memory = ks.max_memory - lib.current_memory()[0]
n, exc, vxc = ni.nr_uks(mol, ks.grids, ks.xc, dm, max_memory=max_memory)
if ks.nlc != '':
assert('VV10' in ks.nlc.upper())
_, enlc, vnlc = ni.nr_rks(mol, ks.nlcgrids, ks.xc+'__'+ks.nlc, dm[0]+dm[1],
max_memory=max_memory)
exc += enlc
vxc += vnlc
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
#enabling range-separated hybrids
omega, alpha, hyb = ni.rsh_and_hybrid_coeff(ks.xc, spin=mol.spin)
if abs(hyb) < 1e-10 and abs(alpha) < 1e-10:
vk = None
if (ks._eri is None and ks.direct_scf and
getattr(vhf_last, 'vj', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj = ks.get_j(mol, ddm[0]+ddm[1], hermi)
vj += vhf_last.vj
else:
vj = ks.get_j(mol, dm[0]+dm[1], hermi)
vxc += vj
else:
if (ks._eri is None and ks.direct_scf and
getattr(vhf_last, 'vk', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj, vk = ks.get_jk(mol, ddm, hermi)
vk *= hyb
if abs(omega) > 1e-10:
vklr = rks._get_k_lr(mol, ddm, omega, hermi)
vklr *= (alpha - hyb)
vk += vklr
vj = vj[0] + vj[1] + vhf_last.vj
vk += vhf_last.vk
else:
vj, vk = ks.get_jk(mol, dm, hermi)
vj = vj[0] + vj[1]
vk *= hyb
if abs(omega) > 1e-10:
vklr = rks._get_k_lr(mol, dm, omega, hermi)
vklr *= (alpha - hyb)
vk += vklr
vxc += vj - vk
if ground_state:
exc -=(numpy.einsum('ij,ji', dm[0], vk[0]) +
numpy.einsum('ij,ji', dm[1], vk[1])) * .5
if ground_state:
ecoul = numpy.einsum('ij,ji', dm[0]+dm[1], vj) * .5
else:
ecoul = None
vxc = lib.tag_array(vxc, ecoul=ecoul, exc=exc, vj=vj, vk=vk)
return vxc
def get_veff(ks, mol=None, dm=None, dm_last=0, vhf_last=0, hermi=1):
'''Coulomb + XC functional
.. note::
This function will change the ks object.
Args:
ks : an instance of :class:`RKS`
XC functional are controlled by ks.xc attribute. Attribute
ks.grids might be initialized.
dm : ndarray or list of ndarrays
A density matrix or a list of density matrices
Kwargs:
dm_last : ndarray or a list of ndarrays or 0
The density matrix baseline. If not 0, this function computes the
increment of HF potential w.r.t. the reference HF potential matrix.
vhf_last : ndarray or a list of ndarrays or 0
The reference Vxc potential matrix.
hermi : int
Whether J, K matrix is hermitian
| 0 : no hermitian or symmetric
| 1 : hermitian
| 2 : anti-hermitian
Returns:
matrix Veff = J + Vxc. Veff can be a list matrices, if the input
dm is a list of density matrices.
'''
if mol is None: mol = ks.mol
if dm is None: dm = ks.make_rdm1()
t0 = (time.clock(), time.time())
ground_state = (isinstance(dm, numpy.ndarray) and dm.ndim == 2)
if ks.grids.coords is None:
ks.grids.build(with_non0tab=True)
if ks.small_rho_cutoff > 1e-20 and ground_state:
ks.grids = rks.prune_small_rho_grids_(ks, mol, dm, ks.grids)
t0 = logger.timer(ks, 'setting up grids', *t0)
if hermi == 2: # because rho = 0
n, exc, vxc = 0, 0, 0
else:
max_memory = ks.max_memory - lib.current_memory()[0]
n, exc, vxc = ks._numint.r_vxc(mol, ks.grids, ks.xc, dm, hermi=hermi,
max_memory=max_memory)
logger.debug(ks, 'nelec by numeric integration = %s', n)
t0 = logger.timer(ks, 'vxc', *t0)
omega, alpha, hyb = ks._numint.rsh_and_hybrid_coeff(ks.xc, spin=mol.spin)
if abs(hyb) < 1e-10:
vk = None
if (ks._eri is None and ks.direct_scf and
getattr(vhf_last, 'vj', None) is not None):
ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
vj = ks.get_j(mol, ddm, hermi)
vj += vhf_last.vj
else:
vj = ks.get_j(mol, dm, hermi)
vxc += vj
else:
# if (ks._eri is None and ks.direct_scf and
# getattr(vhf_last, 'vk', None) is not None):
# ddm = numpy.asarray(dm) - numpy.asarray(dm_last)
# vj, vk = ks.get_jk(mol, ddm, hermi)
# vj += vhf_last.vj
# vk += vhf_last.vk
# else:
# vj, vk = ks.get_jk(mol, dm, hermi)
# vxc += vj - vk * hyb
#
# if ground_state:
# exc -= numpy.einsum('ij,ji', dm, vk) * hyb * .5
raise NotImplementedError
if ground_state:
ecoul = numpy.einsum('ij,ji', dm, vj) * .5
else:
ecoul = None
vxc = lib.tag_array(vxc, ecoul=ecoul, exc=exc, vj=vj, vk=vk)
return vxc
