def test_tddft_with_wfnsym(self):
pmol = mol.copy()
pmol.symmetry = True
pmol.build()
mf = dft.RKS(pmol).run()
td = rks.TDDFTNoHybrid(mf)
td.wfnsym = 'A2'
td.nroots = 3
es = td.kernel()[0]
self.assertAlmostEqual(lib.finger(es), 2.1856920990871753, 6)
td.analyze()
def test_tddft_with_wfnsym(self):
pmol = mol.copy()
pmol.symmetry = True
pmol.build()
mf = dft.RKS(pmol).run()
td = rks.TDDFTNoHybrid(mf)
td.wfnsym = 'A2'
td.nroots = 3
es = td.kernel()[0]
self.assertTrue(len(es) == 2) # At most 2 states due to symmetry subspace size
self.assertAlmostEqual(lib.fp(es), 2.1856920990871753, 6)
td.analyze()
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)
def test_nohbrid_b88p86(self):
td = rks.TDDFTNoHybrid(mf_bp86)
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -40.462005239920558, 6)
def test_nohbrid_lda(self):
td = rks.TDDFTNoHybrid(mf_lda3)
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -41.059050077236151, 6)
ref = [9.74227238, 9.74227238, 14.85153818, 30.35019348, 30.35019348]
self.assertAlmostEqual(abs(es - ref).max(), 0, 6)
def test_nohbrid_lda(self):
td = rks.TDDFTNoHybrid(mf_lda3)
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -41.059050077236151, 6)
