def TDDFT(mf):
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 test_tddft_b3lyp(self):
mf = dft.RKS(mol)
mf.xc = 'b3lyp'
mf.grids.prune = None
mf.scf()
td = rks.TDDFT(mf)
td.nstates = 5
es = td.kernel()[0] * 27.2114
self.assertAlmostEqual(finger(es), -41.29609453661341, 7)
def test_tddft_b3pw91(self):
mf = dft.RKS(mol)
mf.xc = 'b3pw91'
mf.grids.prune = None
mf.scf()
td = rks.TDDFT(mf)
td.nstates = 5
es = td.kernel()[0] * 27.2114
self.assertAlmostEqual(finger(es), -41.218912874291014, 7)
def test_tddft_b88p86(self):
mf = dft.RKS(mol)
mf.xc = 'b88,p86'
mf.grids.prune = None
mf.scf()
td = rks.TDDFT(mf)
td.nstates = 5
es = td.kernel()[0] * 27.2114
self.assertAlmostEqual(finger(es), -40.462005239920558, 7)
def test_tddft_lda(self):
mf = dft.RKS(mol)
mf.xc = 'lda, vwn_rpa'
mf.grids.prune = None
mf.scf()
td = rks.TDDFT(mf)
td.nstates = 5
es = td.kernel()[0] * 27.2114
self.assertAlmostEqual(finger(es), -41.059050077236151, 7)
def TDDFT(mf):
from pyscf import scf
mf = scf.addons.convert_to_rhf(mf)
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 test_tddft_b3lyp_xcfun(self):
dft.numint._NumInt.libxc = dft.xcfun
mf = dft.RKS(mol)
mf.xc = 'b3lyp'
mf.grids.prune = None
mf.scf()
td = rks.TDDFT(mf)
td.nstates = 5
es = td.kernel()[0] * 27.2114
dft.numint._NumInt.libxc = dft.libxc
self.assertAlmostEqual(
finger(es),
finger([
9.88975514, 9.88975514, 15.16643994, 30.55289462, 30.55289462
]), 7)