def KTDHF(mf):
from pyscf.pbc import scf
if hasattr(mf, 'xc'):
raise RuntimeError('TDHF does not support DFT object %s' % mf)
if isinstance(mf, scf.uhf.UHF):
return uhf.TDHF(mf)
else:
return rhf.TDHF(mf)
def TDHF(mf):
import numpy
if numpy.abs(getattr(mf, 'kpt', 0)).max() > 1e-9:
raise NotImplementedError
from pyscf.pbc import scf
if getattr(mf, 'xc', None):
raise RuntimeError('TDHF does not support DFT object %s' % mf)
if isinstance(mf, scf.uhf.UHF):
#mf = scf.addons.convert_to_uhf(mf) # To remove newton decoration
return uhf.TDHF(mf)
else:
#mf = scf.addons.convert_to_rhf(mf)
return rhf.TDHF(mf)
def TDDFT(mf):
import numpy
if numpy.abs(getattr(mf, 'kpt', 0)).max() > 1e-9:
raise NotImplementedError
from pyscf.pbc import scf
if isinstance(mf, scf.uhf.UHF):
#mf = scf.addons.convert_to_uhf(mf)
if isinstance(mf, scf.hf.KohnShamDFT):
return uks.tddft(mf)
else:
return uhf.TDHF(mf)
else:
#mf = scf.addons.convert_to_rhf(mf)
if isinstance(mf, scf.hf.KohnShamDFT):
return rks.tddft(mf)
else:
return rhf.TDHF(mf)
def KTDDFT(mf):
from pyscf.pbc import scf
if isinstance(mf, scf.uhf.UHF):
if hasattr(mf, 'xc'):
if mf._numint.libxc.is_hybrid_xc(mf.xc):
return uks.TDDFT(mf)
else:
return uks.TDDFTNoHybrid(mf)
else:
return uhf.TDHF(mf)
else:
if hasattr(mf, 'xc'):
if mf._numint.libxc.is_hybrid_xc(mf.xc):
return rks.TDDFT(mf)
else:
return rks.TDDFTNoHybrid(mf)
else:
return rhf.TDHF(mf)
def TDDFT(mf):
import numpy
if numpy.abs(getattr(mf, 'kpt', 0)).max() > 1e-9:
raise NotImplementedError
from pyscf.pbc import scf
if isinstance(mf, scf.uhf.UHF):
#mf = scf.addons.convert_to_uhf(mf)
if getattr(mf, 'xc', None):
if mf._numint.libxc.is_hybrid_xc(mf.xc):
return uks.TDDFT(mf)
else:
return uks.TDDFTNoHybrid(mf)
else:
return uhf.TDHF(mf)
else:
#mf = scf.addons.convert_to_rhf(mf)
if getattr(mf, 'xc', None):
if mf._numint.libxc.is_hybrid_xc(mf.xc):
return rks.TDDFT(mf)
else:
return rks.TDDFTNoHybrid(mf)
else:
return rhf.TDHF(mf)