def test_dTDA(self):
td = rks.dTDA(mf_lda)
td._scf.xc = ''
es = td.kernel(nstates=3)[0]
self.assertAlmostEqual(lib.fp(es), 0.3237948650800024, 6)
td = rks.dTDA(mf_lda)
es = td.kernel(nstates=3)[0]
self.assertAlmostEqual(lib.fp(es), 0.3237948650800024, 6)
def test_dTDA(self):
td = rks.dTDA(mf_lda)
td._scf.xc = ''
es = td.kernel(nstates=3)[0]
self.assertAlmostEqual(lib.fp(es), 0.3237948650800024, 6)
td = rks.dTDA(mf_lda)
es = td.kernel(nstates=5)[0]
self.assertAlmostEqual(lib.fp(es[:3]), 0.3237948650800024, 6)
ref = [10.05245288, 10.05245288, 16.03497655, 30.7120363, 30.7120363 ]
self.assertAlmostEqual(abs(es * 27.2114 - ref).max(), 0, 6)
def dTDA(mf):
if isinstance(mf, scf.uhf.UHF):
return uks.dTDA(mf)
else:
return rks.dTDA(mf)