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1 parent ec51158 commit 596286aCopy full SHA for 596286a
gpu4pyscf/grad/tests/test_tddft_opt.py
@@ -58,7 +58,7 @@ def test_opt_rhf_tda(self):
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def test_opt_rks_tda(self):
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mf = dft.RKS(mol, xc='b3lyp').to_gpu()
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mf.kernel()
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- td = mf.TDDFT().set(nstates=3)
+ td = mf.TDA().set(nstates=3)
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td.kernel()
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td_cpu = td.to_cpu()
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mol_gpu = optimize(td)
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