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LCCD ref added to std suite
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2 files changed

+262
-104
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2 files changed

+262
-104
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qcengine/programs/tests/standard_suite_contracts.py

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -139,7 +139,7 @@ def contractual_mp2(
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qc_module == "psi4-occ"
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and reference == "rhf"
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and corl_type in ["df", "cd"]
142-
and method in ["mp2", "ccsd", "ccsd(t)"]
142+
and method in ["mp2", "lccd", "ccsd", "ccsd(t)"]
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)
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)
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and pv in ["MP2 SAME-SPIN CORRELATION ENERGY", "MP2 OPPOSITE-SPIN CORRELATION ENERGY"]
@@ -233,7 +233,9 @@ def contractual_lccd(
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for pv in contractual_qcvars:
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expected = True
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if False:
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if (
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(qc_module == "psi4-occ" and reference == "rhf" and corl_type in ["df", "cd"] and method == "lccd")
238+
) and pv in ["LCCD SAME-SPIN CORRELATION ENERGY", "LCCD OPPOSITE-SPIN CORRELATION ENERGY"]:
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expected = False
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yield (pv, pv, expected)

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