Source code for pyscf.pbc.dft

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'''Kohn-Sham DFT for periodic systems
'''

from pyscf.pbc import gto
from pyscf.pbc.dft.gen_grid import UniformGrids, BeckeGrids
from pyscf.pbc.dft import rks
from pyscf.pbc.dft import uks
from pyscf.pbc.dft import roks
from pyscf.pbc.dft import gks
from pyscf.pbc.dft import krks
from pyscf.pbc.dft import kuks
from pyscf.pbc.dft import kroks
from pyscf.pbc.dft import kgks
from pyscf.pbc.dft import krks_ksymm
from pyscf.pbc.dft import kuks_ksymm
from pyscf.pbc.dft import krkspu
from pyscf.pbc.dft import kukspu
from pyscf.pbc.dft import krkspu_ksymm
from pyscf.pbc.dft import kukspu_ksymm
from pyscf.pbc.dft.rks import KohnShamDFT
from pyscf.pbc.lib import kpts as libkpts

GKS = gks.GKS
UKS = uks.UKS
ROKS = roks.ROKS
gto.Cell.GKS = property(GKS)
gto.Cell.UKS = property(UKS)
gto.Cell.ROKS = property(ROKS)

[docs] def KRKS(cell, *args, **kwargs): for arg in args: if isinstance(arg, libkpts.KPoints): return krks_ksymm.KRKS(cell, *args, **kwargs) if 'kpts' in kwargs: if isinstance(kwargs['kpts'], libkpts.KPoints): return krks_ksymm.KRKS(cell, *args, **kwargs) return krks.KRKS(cell, *args, **kwargs)
gto.Cell.KRKS = property(KRKS)
[docs] def KUKS(cell, *args, **kwargs): for arg in args: if isinstance(arg, libkpts.KPoints): return kuks_ksymm.KUKS(cell, *args, **kwargs) if 'kpts' in kwargs: if isinstance(kwargs['kpts'], libkpts.KPoints): return kuks_ksymm.KUKS(cell, *args, **kwargs) return kuks.KUKS(cell, *args, **kwargs)
gto.Cell.KUKS = property(KUKS) KROKS = kroks.KROKS KGKS = kgks.KGKS gto.Cell.KROKS = property(KROKS) gto.Cell.KGKS = property(KGKS)
[docs] def KRKSpU(cell, *args, **kwargs): for arg in args: if isinstance(arg, libkpts.KPoints): return krkspu_ksymm.KRKSpU(cell, *args, **kwargs) if 'kpts' in kwargs: if isinstance(kwargs['kpts'], libkpts.KPoints): return krkspu_ksymm.KRKSpU(cell, *args, **kwargs) return krkspu.KRKSpU(cell, *args, **kwargs)
gto.Cell.KRKSpU = property(KRKSpU)
[docs] def KUKSpU(cell, *args, **kwargs): for arg in args: if isinstance(arg, libkpts.KPoints): return kukspu_ksymm.KUKSpU(cell, *args, **kwargs) if 'kpts' in kwargs: if isinstance(kwargs['kpts'], libkpts.KPoints): return kukspu_ksymm.KUKSpU(cell, *args, **kwargs) return kukspu.KUKSpU(cell, *args, **kwargs)
gto.Cell.KUKSpU = property(KUKSpU)
[docs] def RKS(cell, *args, **kwargs): if cell.spin == 0: return rks.RKS(cell, *args, **kwargs) else: return roks.ROKS(cell, *args, **kwargs)
RKS.__doc__ = rks.RKS.__doc__ gto.Cell.RKS = property(RKS)
[docs] def KS(cell, *args, **kwargs): if cell.spin == 0: return rks.RKS(cell, *args, **kwargs) else: return uks.UKS(cell, *args, **kwargs)
KS.__doc__ = ''' A wrap function to create DFT object (RKS or UKS) for PBC systems.\n ''' + rks.RKS.__doc__ gto.Cell.KS = property(KS)
[docs] def KKS(cell, *args, **kwargs): if cell.spin == 0: return krks.KRKS(cell, *args, **kwargs) else: return kuks.KUKS(cell, *args, **kwargs)
KKS.__doc__ = ''' A wrap function to create DFT object with k-point sampling (KRKS or KUKS).\n ''' + krks.KRKS.__doc__ gto.Cell.KKS = property(KKS)