def TDHF(mf):
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 test_tdhf_with_wfnsym(self):
pmol = mol.copy()
pmol.symmetry = True
pmol.build()
mf = scf.RHF(pmol).run()
td = rhf.TDHF(mf)
td.wfnsym = 'A2'
td.nroots = 3
es = td.kernel()[0]
self.assertAlmostEqual(lib.fp(es), 2.2541287466157165, 6)
td.analyze()
def TDDFT(mf):
if isinstance(mf, scf.uhf.UHF):
mf = scf.addons.convert_to_uhf(mf)
if isinstance(mf, dft.rks.KohnShamDFT):
return uks.tddft(mf)
else:
return uhf.TDHF(mf)
else:
mf = scf.addons.convert_to_rhf(mf)
if isinstance(mf, dft.rks.KohnShamDFT):
return rks.tddft(mf)
else:
return rhf.TDHF(mf)
def TDDFT(mf):
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)
