Added pilot CR-CC(3,4)_A = CCSDT(2)_Q code. I think it's correct, but…

… no published results have been reproduced.
piecuch-group · Dec 16, 2024 · 7ee5202 · 7ee5202
1 parent f0a2b83
commit 7ee5202
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diff --git a/ccpy/drivers/driver.py b/ccpy/drivers/driver.py
@@ -2238,6 +2238,13 @@ def run_ccp4(self, method, state_index=[0], two_body_approx=True, t4_excitations
             # Perform ground-state correction
             _, self.deltap4[0] = calc_crcc24(self.T, self.L[0], self.correlation_energy, self.hamiltonian, self.fock, self.system, self.options["RHF_symmetry"])
 
+        if method.lower() == "crcc34":
+            from ccpy.moments.crcc34 import calc_crcc34
+            # Ensure that HBar is set
+            assert self.flag_hbar
+            # perform ground-state correction
+            _, self.deltap4[0] = calc_crcc34(self.T, self.L[0], self.correlation_energy, self.hamiltonian, self.fock, self.system, self.options["RHF_symmetry"])
+
         if method.lower() == "ccp4":
             from ccpy.moments.ccp4 import calc_ccp4
             # Ensure that HBar is set