Python dTDA 예제들

예제 #1

    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))

예제 #2

파일: test_tdrks.py 프로젝트: chrinide/pyscf

    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))