Added CC to DC MWE

pulkin · Nov 17, 2017 · fc26420 · fc26420
1 parent 9c6615d
commit fc26420
Showing 1 changed file with 4 additions and 0 deletions.
diff --git a/mwe_dchf.py b/mwe_dchf.py
@@ -7,3 +7,7 @@
 mf = dchf.DCHF(model)
 assign_domains(mf, 4, 2)
 mf.kernel()
+
+print "Custom MP2", dchf.energy_2(mf.domains, 1.0, with_t2=False)[0]
+print "Pyscf MP2", dchf.energy_2(mf.domains, 1.0, amplitude_calculator=dchf.pyscf_mp2_amplitude_calculator, with_t2=False)[0]
+print "Pyscf CCSD", dchf.energy_2(mf.domains, 1.0, amplitude_calculator=dchf.pyscf_ccsd_amplitude_calculator, with_t2=False)[0]