def test_init(self): hf = scf.RHF(mol) ks = scf.RKS(mol) kshf = scf.RKS(mol).set(xc='HF') self.assertTrue(isinstance(tdscf.TDA(hf), tdscf.rhf.TDA)) self.assertTrue(isinstance(tdscf.TDA(ks), tdscf.rks.TDA)) self.assertTrue(isinstance(tdscf.TDA(kshf), tdscf.rks.TDA)) self.assertTrue(isinstance(tdscf.RPA(hf), tdscf.rhf.TDHF)) self.assertTrue(isinstance(tdscf.RPA(ks), tdscf.rks.TDDFTNoHybrid)) self.assertTrue(isinstance(tdscf.RPA(kshf), tdscf.rks.TDDFT)) self.assertTrue(isinstance(tdscf.TDDFT(hf), tdscf.rhf.TDHF)) self.assertTrue(isinstance(tdscf.TDDFT(ks), tdscf.rks.TDDFTNoHybrid)) self.assertTrue(isinstance(tdscf.TDDFT(kshf), tdscf.rks.TDDFT)) self.assertRaises(RuntimeError, tdscf.dRPA, hf) self.assertTrue(isinstance(tdscf.dRPA(kshf), tdscf.rks.dRPA)) self.assertTrue(isinstance(tdscf.dRPA(ks), tdscf.rks.dRPA)) self.assertRaises(RuntimeError, tdscf.dTDA, hf) self.assertTrue(isinstance(tdscf.dTDA(kshf), tdscf.rks.dTDA)) self.assertTrue(isinstance(tdscf.dTDA(ks), tdscf.rks.dTDA)) kshf.xc = '' self.assertTrue(isinstance(tdscf.dTDA(kshf), tdscf.rks.dTDA)) self.assertTrue(isinstance(tdscf.dRPA(kshf), tdscf.rks.dRPA))
def test_init(self): hf = scf.RHF(mol) ks = scf.RKS(mol) kshf = scf.RKS(mol).set(xc='HF') self.assertTrue(isinstance(tdscf.TDA(hf), tdscf.rhf.TDA)) self.assertTrue(isinstance(tdscf.TDA(ks), tdscf.rks.TDA)) self.assertTrue(isinstance(tdscf.TDA(kshf), tdscf.rks.TDA)) self.assertTrue(isinstance(tdscf.RPA(hf), tdscf.rhf.TDHF)) self.assertTrue(isinstance(tdscf.RPA(ks), tdscf.rks.TDDFTNoHybrid)) self.assertTrue(isinstance(tdscf.RPA(kshf), tdscf.rks.TDDFT)) self.assertTrue(isinstance(tdscf.TDDFT(hf), tdscf.rhf.TDHF)) self.assertTrue(isinstance(tdscf.TDDFT(ks), tdscf.rks.TDDFTNoHybrid)) self.assertTrue(isinstance(tdscf.TDDFT(kshf), tdscf.rks.TDDFT)) self.assertRaises(RuntimeError, tdscf.dRPA, hf) self.assertTrue(isinstance(tdscf.dRPA(kshf), tdscf.rks.dRPA)) self.assertTrue(isinstance(tdscf.dRPA(ks), tdscf.rks.dRPA)) self.assertRaises(RuntimeError, tdscf.dTDA, hf) self.assertTrue(isinstance(tdscf.dTDA(kshf), tdscf.rks.dTDA)) self.assertTrue(isinstance(tdscf.dTDA(ks), tdscf.rks.dTDA))