class ROKS(rks.KohnShamDFT, rohf.ROHF):
'''UKS class adapted for PBCs.
This is a literal duplication of the molecular UKS class with some `mol`
variables replaced by `cell`.
'''
def __init__(self,
cell,
kpt=numpy.zeros(3),
xc='LDA,VWN',
exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
rohf.ROHF.__init__(self, cell, kpt, exxdiv=exxdiv)
rks.KohnShamDFT.__init__(self, xc)
def dump_flags(self, verbose=None):
rohf.ROHF.dump_flags(self, verbose)
rks.KohnShamDFT.dump_flags(self, verbose)
return self
get_veff = get_veff
energy_elec = pyscf.dft.uks.energy_elec
get_rho = uks.get_rho
density_fit = rks._patch_df_beckegrids(rohf.ROHF.density_fit)
rs_density_fit = rks._patch_df_beckegrids(rohf.ROHF.rs_density_fit)
mix_density_fit = rks._patch_df_beckegrids(rohf.ROHF.mix_density_fit)
class KRKS(khf.KRHF, rks.KohnShamDFT):
'''RKS class adapted for PBCs with k-point sampling.
'''
def __init__(self, cell, kpts=np.zeros((1,3)), xc='LDA,VWN'):
khf.KRHF.__init__(self, cell, kpts)
rks.KohnShamDFT.__init__(self, xc)
def dump_flags(self, verbose=None):
khf.KRHF.dump_flags(self, verbose)
rks.KohnShamDFT.dump_flags(self, verbose)
return self
get_veff = get_veff
def energy_elec(self, dm_kpts=None, h1e_kpts=None, vhf=None):
if h1e_kpts is None: h1e_kpts = self.get_hcore(self.cell, self.kpts)
if dm_kpts is None: dm_kpts = self.make_rdm1()
if vhf is None or getattr(vhf, 'ecoul', None) is None:
vhf = self.get_veff(self.cell, dm_kpts)
weight = 1./len(h1e_kpts)
e1 = weight * np.einsum('kij,kji', h1e_kpts, dm_kpts)
tot_e = e1 + vhf.ecoul + vhf.exc
self.scf_summary['e1'] = e1.real
self.scf_summary['coul'] = vhf.ecoul.real
self.scf_summary['exc'] = vhf.exc.real
logger.debug(self, 'E1 = %s Ecoul = %s Exc = %s', e1, vhf.ecoul, vhf.exc)
return tot_e.real, vhf.ecoul + vhf.exc
get_rho = get_rho
density_fit = rks._patch_df_beckegrids(khf.KRHF.density_fit)
mix_density_fit = rks._patch_df_beckegrids(khf.KRHF.mix_density_fit)
class UKS(pbcuhf.UHF):
'''UKS class adapted for PBCs.
This is a literal duplication of the molecular UKS class with some `mol`
variables replaced by `cell`.
'''
def __init__(self, cell, kpt=numpy.zeros(3)):
pbcuhf.UHF.__init__(self, cell, kpt)
self.xc = 'LDA,VWN'
self.grids = gen_grid.UniformGrids(cell)
self.small_rho_cutoff = 1e-7 # Use rho to filter grids
##################################################
# don't modify the following attributes, they are not input options
self._numint = numint._NumInt()
self._keys = self._keys.union(['xc', 'grids', 'small_rho_cutoff'])
def dump_flags(self):
pbcuhf.UHF.dump_flags(self)
logger.info(self, 'XC functionals = %s', self.xc)
self.grids.dump_flags()
get_veff = get_veff
energy_elec = pyscf.dft.uks.energy_elec
define_xc_ = rks.define_xc_
density_fit = rks._patch_df_beckegrids(pbcuhf.UHF.density_fit)
mix_density_fit = rks._patch_df_beckegrids(pbcuhf.UHF.mix_density_fit)
class KUKS(rks.KohnShamDFT, kuhf.KUHF):
'''RKS class adapted for PBCs with k-point sampling.
'''
def __init__(self,
cell,
kpts=np.zeros((1, 3)),
xc='LDA,VWN',
exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
kuhf.KUHF.__init__(self, cell, kpts, exxdiv=exxdiv)
rks.KohnShamDFT.__init__(self, xc)
def dump_flags(self, verbose=None):
kuhf.KUHF.dump_flags(self, verbose)
rks.KohnShamDFT.dump_flags(self, verbose)
return self
get_veff = get_veff
energy_elec = energy_elec
get_rho = get_rho
density_fit = rks._patch_df_beckegrids(kuhf.KUHF.density_fit)
rs_density_fit = rks._patch_df_beckegrids(kuhf.KUHF.rs_density_fit)
mix_density_fit = rks._patch_df_beckegrids(kuhf.KUHF.mix_density_fit)
def nuc_grad_method(self):
from pyscf.pbc.grad import kuks
return kuks.Gradients(self)
class KRKS(khf.KRHF):
'''RKS class adapted for PBCs with k-point sampling.
'''
def __init__(self, cell, kpts=np.zeros((1, 3))):
khf.KRHF.__init__(self, cell, kpts)
rks._dft_common_init_(self)
def dump_flags(self):
khf.KRHF.dump_flags(self)
logger.info(self, 'XC functionals = %s', self.xc)
self.grids.dump_flags()
get_veff = get_veff
def energy_elec(self, dm_kpts=None, h1e_kpts=None, vhf=None):
if h1e_kpts is None: h1e_kpts = self.get_hcore(self.cell, self.kpts)
if dm_kpts is None: dm_kpts = self.make_rdm1()
if vhf is None or getattr(vhf, 'ecoul', None) is None:
vhf = self.get_veff(self.cell, dm_kpts)
weight = 1. / len(h1e_kpts)
e1 = weight * np.einsum('kij,kji', h1e_kpts, dm_kpts).real
tot_e = e1 + vhf.ecoul + vhf.exc
logger.debug(self, 'E1 = %s Ecoul = %s Exc = %s', e1, vhf.ecoul,
vhf.exc)
return tot_e, vhf.ecoul + vhf.exc
define_xc_ = rks.define_xc_
density_fit = rks._patch_df_beckegrids(khf.KRHF.density_fit)
mix_density_fit = rks._patch_df_beckegrids(khf.KRHF.mix_density_fit)
class KRKS(khf.KRHF):
'''RKS class adapted for PBCs with k-point sampling.
'''
def __init__(self, cell, kpts=np.zeros((1, 3))):
khf.KRHF.__init__(self, cell, kpts)
self.xc = 'LDA,VWN'
self.grids = gen_grid.UniformGrids(cell)
self.small_rho_cutoff = 1e-7 # Use rho to filter grids
##################################################
# don't modify the following attributes, they are not input options
self._ecoul = 0
self._exc = 0
# Note Do not refer to .with_df._numint because gs/coords may be different
self._numint = numint._KNumInt(kpts)
self._keys = self._keys.union(['xc', 'grids', 'small_rho_cutoff'])
self._ao = None
def _update_ao(self, deriv):
"""
Updates atomic orbitals.
"""
self._ao = self._numint.eval_ao(
self.cell,
self.grids.coords,
self.kpts,
deriv=deriv,
)
def dump_flags(self):
khf.KRHF.dump_flags(self)
logger.info(self, 'XC functionals = %s', self.xc)
self.grids.dump_flags()
get_veff = get_veff
def energy_elec(self, dm_kpts=None, h1e_kpts=None, vhf=None):
if h1e_kpts is None: h1e_kpts = self.get_hcore(self.cell, self.kpts)
if dm_kpts is None: dm_kpts = self.make_rdm1()
nkpts = len(h1e_kpts)
e1 = 1. / nkpts * np.einsum('kij,kji', h1e_kpts, dm_kpts).real
tot_e = e1 + self._ecoul + self._exc
logger.debug(self, 'E1 = %s Ecoul = %s Exc = %s', e1, self._ecoul,
self._exc)
return tot_e, self._ecoul + self._exc
density_fit = rks._patch_df_beckegrids(khf.KRHF.density_fit)
mix_density_fit = rks._patch_df_beckegrids(khf.KRHF.mix_density_fit)
class KUKS(kuhf.KUHF, rks.KohnShamDFT):
'''RKS class adapted for PBCs with k-point sampling.
'''
def __init__(self, cell, kpts=np.zeros((1, 3))):
kuhf.KUHF.__init__(self, cell, kpts)
rks.KohnShamDFT.__init__(self)
def dump_flags(self, verbose=None):
kuhf.KUHF.dump_flags(self, verbose)
rks.KohnShamDFT.dump_flags(self, verbose)
return self
get_veff = get_veff
energy_elec = energy_elec
get_rho = get_rho
density_fit = rks._patch_df_beckegrids(kuhf.KUHF.density_fit)
mix_density_fit = rks._patch_df_beckegrids(kuhf.KUHF.mix_density_fit)
class KROKS(krohf.KROHF):
'''RKS class adapted for PBCs with k-point sampling.
'''
def __init__(self, cell, kpts=np.zeros((1, 3))):
krohf.KROHF.__init__(self, cell, kpts)
rks._dft_common_init_(self)
def dump_flags(self):
krohf.KROHF.dump_flags(self)
lib.logger.info(self, 'XC functionals = %s', self.xc)
self.grids.dump_flags()
get_veff = get_veff
energy_elec = energy_elec
define_xc_ = rks.define_xc_
density_fit = rks._patch_df_beckegrids(krohf.KROHF.density_fit)
mix_density_fit = rks._patch_df_beckegrids(krohf.KROHF.mix_density_fit)
class KROKS(rks.KohnShamDFT, krohf.KROHF):
'''RKS class adapted for PBCs with k-point sampling.
'''
def __init__(self, cell, kpts=np.zeros((1, 3)), xc='LDA,VWN'):
krohf.KROHF.__init__(self, cell, kpts)
rks.KohnShamDFT.__init__(self, xc)
def dump_flags(self, verbose=None):
krohf.KROHF.dump_flags(self, verbose)
rks.KohnShamDFT.dump_flags(self, verbose)
return self
get_veff = get_veff
energy_elec = energy_elec
get_rho = kuks.get_rho
density_fit = rks._patch_df_beckegrids(krohf.KROHF.density_fit)
mix_density_fit = rks._patch_df_beckegrids(krohf.KROHF.mix_density_fit)
class KROKS(rks.KohnShamDFT, krohf.KROHF):
'''RKS class adapted for PBCs with k-point sampling.
'''
def __init__(self, cell, kpts=np.zeros((1,3)), xc='LDA,VWN',
exxdiv=getattr(__config__, 'pbc_scf_SCF_exxdiv', 'ewald')):
krohf.KROHF.__init__(self, cell, kpts, exxdiv=exxdiv)
rks.KohnShamDFT.__init__(self, xc)
def dump_flags(self, verbose=None):
krohf.KROHF.dump_flags(self, verbose)
rks.KohnShamDFT.dump_flags(self, verbose)
return self
get_veff = get_veff
energy_elec = energy_elec
get_rho = kuks.get_rho
density_fit = rks._patch_df_beckegrids(krohf.KROHF.density_fit)
rs_density_fit = rks._patch_df_beckegrids(krohf.KROHF.rs_density_fit)
mix_density_fit = rks._patch_df_beckegrids(krohf.KROHF.mix_density_fit)
class ROKS(pbcrohf.ROHF):
'''UKS class adapted for PBCs.
This is a literal duplication of the molecular UKS class with some `mol`
variables replaced by `cell`.
'''
def __init__(self, cell, kpt=numpy.zeros(3)):
pbcrohf.ROHF.__init__(self, cell, kpt)
rks._dft_common_init_(self)
def dump_flags(self):
pbcrohf.ROHF.dump_flags(self)
logger.info(self, 'XC functionals = %s', self.xc)
self.grids.dump_flags()
get_veff = get_veff
energy_elec = pyscf.dft.uks.energy_elec
define_xc_ = rks.define_xc_
density_fit = rks._patch_df_beckegrids(pbcrohf.ROHF.density_fit)
mix_density_fit = rks._patch_df_beckegrids(pbcrohf.ROHF.mix_density_fit)
class UKS(pbcuhf.UHF, rks.KohnShamDFT):
'''UKS class adapted for PBCs.
This is a literal duplication of the molecular UKS class with some `mol`
variables replaced by `cell`.
'''
def __init__(self, cell, kpt=numpy.zeros(3), xc='LDA,VWN'):
pbcuhf.UHF.__init__(self, cell, kpt)
rks.KohnShamDFT.__init__(self, xc)
def dump_flags(self, verbose=None):
pbcuhf.UHF.dump_flags(self, verbose)
rks.KohnShamDFT.dump_flags(self, verbose)
return self
get_veff = get_veff
energy_elec = pyscf.dft.uks.energy_elec
get_rho = get_rho
density_fit = rks._patch_df_beckegrids(pbcuhf.UHF.density_fit)
mix_density_fit = rks._patch_df_beckegrids(pbcuhf.UHF.mix_density_fit)
class KUKS(kuhf.KUHF):
'''RKS class adapted for PBCs with k-point sampling.
'''
def __init__(self, cell, kpts=np.zeros((1, 3))):
kuhf.KUHF.__init__(self, cell, kpts)
self.xc = 'LDA,VWN'
self.grids = gen_grid.UniformGrids(cell)
self.small_rho_cutoff = 1e-7 # Use rho to filter grids
##################################################
# don't modify the following attributes, they are not input options
# Note Do not refer to .with_df._numint because gs/coords may be different
self._numint = numint._KNumInt(kpts)
self._keys = self._keys.union(['xc', 'grids', 'small_rho_cutoff'])
def dump_flags(self):
kuhf.KUHF.dump_flags(self)
logger.info(self, 'XC functionals = %s', self.xc)
self.grids.dump_flags()
get_veff = get_veff
def energy_elec(self, dm_kpts=None, h1e_kpts=None, vhf=None):
if h1e_kpts is None: h1e_kpts = self.get_hcore(self.cell, self.kpts)
if dm_kpts is None: dm_kpts = self.make_rdm1()
if vhf is None or getattr(vhf, 'ecoul', None) is None:
vhf = self.get_veff(self.cell, dm_kpts)
weight = 1. / len(h1e_kpts)
e1 = weight * (np.einsum('kij,kji', h1e_kpts, dm_kpts[0]) +
np.einsum('kij,kji', h1e_kpts, dm_kpts[1])).real
tot_e = e1 + vhf.ecoul + vhf.exc
logger.debug(self, 'E1 = %s Ecoul = %s Exc = %s', e1, vhf.ecoul,
vhf.exc)
return tot_e, vhf.ecoul + vhf.exc
define_xc_ = rks.define_xc_
density_fit = rks._patch_df_beckegrids(kuhf.KUHF.density_fit)
mix_density_fit = rks._patch_df_beckegrids(kuhf.KUHF.mix_density_fit)
