def test_tddft_b3lyp_xcfun(self):
td = rks.TDDFT(mf_b3lyp1)
es = td.kernel(nstates=5)[0] * 27.2114
dft.numint.NumInt.libxc = dft.libxc
self.assertAlmostEqual(
abs(es - [
9.88975514, 9.88975514, 15.16643994, 30.55289462, 30.55289462
]).max(), 0, 6)
def test_ab_b3lyp(self):
mf = mf_b3lyp
a, b = rks.TDDFT(mf).get_ab()
ftda = rhf.gen_tda_operation(mf, singlet=None)[0]
ftdhf = rhf.gen_tdhf_operation(mf, singlet=True)[0]
nocc = numpy.count_nonzero(mf.mo_occ == 2)
nvir = numpy.count_nonzero(mf.mo_occ == 0)
numpy.random.seed(2)
x, y = xy = numpy.random.random((2,nocc,nvir))
ax = numpy.einsum('iajb,jb->ia', a, x)
self.assertAlmostEqual(abs(ax - ftda([x]).reshape(nocc,nvir)).max(), 0, 9)
ab1 = ax + numpy.einsum('iajb,jb->ia', b, y)
ab2 =-numpy.einsum('iajb,jb->ia', b, x)
ab2-= numpy.einsum('iajb,jb->ia', a, y)
abxy_ref = ftdhf([xy]).reshape(2,nocc,nvir)
self.assertAlmostEqual(abs(ab1 - abxy_ref[0]).max(), 0, 9)
self.assertAlmostEqual(abs(ab2 - abxy_ref[1]).max(), 0, 9)
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_tddft_b88p86(self):
td = rks.TDDFT(mf_bp86)
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -40.462005239920558, 6)
def test_tddft_lda(self):
td = rks.TDDFT(mf_lda3)
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -41.059050077236151, 6)
def test_tddft_b88p86_triplet(self):
td = rks.TDDFT(mf_bp86)
td.singlet = False
es = td.kernel(nstates=5)[0] * 27.2114
ref = [9.09322358, 9.09322358, 12.29843139, 29.26731075, 29.26731075]
self.assertAlmostEqual(abs(es - ref).max(), 0, 5)
def test_tddft_b3lyp_xcfun(self):
with lib.temporary_env(dft.numint.NumInt, libxc=dft.xcfun):
td = rks.TDDFT(mf_b3lyp1)
es = td.kernel(nstates=5)[0] * 27.2114
ref = [9.88975514, 9.88975514, 15.16643994, 30.55289462, 30.55289462]
self.assertAlmostEqual(abs(es - ref).max(), 0, 6)
def test_tddft_b3lyp(self):
td = rks.TDDFT(mf_b3lyp)
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -41.29609453661341, 6)
def test_tddft_lda(self):
td = rks.TDDFT(mf_lda)
es = td.kernel(nstates=5)[0] * 27.2114
self.assertAlmostEqual(lib.fp(es), -41.100806721759945, 6)
