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Fix CCSD energy
1 parent b66ce2c commit 0ac48e1

1 file changed

Lines changed: 3 additions & 3 deletions

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scripts/hf_prior_search.py

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -328,10 +328,10 @@ def refine(charge, multiplicity, fci_orbital_limit):
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mf = scf.UHF(mol).run()
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mycc = cc.CCSD(mf)
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energy, _, _ = mycc.kernel()
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if energy is not None:
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print(f" CCSD energy = {energy:.10f} Ha")
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if mycc.e_tot is not None:
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print(f" CCSD energy = {mycc.e_tot:.10f} Ha")
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best_method = "CCSD"
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best_energy = energy
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best_energy = mycc.e_tot
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except Exception as e:
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print(f" CCSD failed: {e}")
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