Merge pull request #117 from BoothGroup/update_rdm_energy_examples

Update RDM energy in examples
BoothGroup · Jul 17, 2023 · f72e4a5 · f72e4a5
2 parents 1d2b8e3 + 1e79385
commit f72e4a5
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diff --git a/examples/ewf/molecules/55-dm-energy.py b/examples/ewf/molecules/55-dm-energy.py
@@ -30,18 +30,14 @@
 emb.kernel()
 
 print("Total Energy")
-print("E(HF)=      %+16.8f Ha" % mf.e_tot)
-print("E(Proj)=    %+16.8f Ha" % emb.e_tot)
-print("E(DM, gg)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=True, global_dm2=True))
-print("E(DM, gl)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=True, global_dm2=False))
-print("E(DM, lg)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=False, global_dm2=True))
-print("E(DM, ll)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=False, global_dm2=False))
-print("E(CCSD)=    %+16.8f Ha" % cc.e_tot)
+print("E(HF)=        %+16.8f Ha" % mf.e_tot)
+print("E(EWF-DPart)= %+16.8f Ha"% emb.get_dmet_energy())
+print("E(EWF-Proj)=  %+16.8f Ha" % emb.e_tot)
+print("E(EWF-DM)=    %+16.8f Ha"% emb.get_dm_energy())
+print("E(CCSD)=      %+16.8f Ha" % cc.e_tot)
 
 print("\nCorrelation Energy")
-print("E(Proj)=    %+16.8f Ha" % emb.e_corr)
-print("E(DM, gg)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=True, global_dm2=True))
-print("E(DM, gl)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=True, global_dm2=False))
-print("E(DM, lg)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=False, global_dm2=True))
-print("E(DM, ll)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=False, global_dm2=False))
-print("E(CCSD)=    %+16.8f Ha" % cc.e_corr)
+print("E(EWF-DPart)= %+16.8f Ha"% (emb.get_dmet_energy()-mf.e_tot))
+print("E(EWF-Proj)=  %+16.8f Ha" % emb.e_corr)
+print("E(EWF-DM)=    %+16.8f Ha"% emb.get_dm_corr_energy())
+print("E(CCSD)=      %+16.8f Ha" % cc.e_corr)
diff --git a/examples/ewf/molecules/56-dm-energy-uccsd.py b/examples/ewf/molecules/56-dm-energy-uccsd.py
@@ -29,19 +29,16 @@
         solver_options=dict(solve_lambda=True))
 emb.kernel()
 
+
 print("Total Energy")
-print("E(HF)=      %+16.8f Ha" % mf.e_tot)
-print("E(Proj)=    %+16.8f Ha" % emb.e_tot)
-print("E(DM, gg)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=True, global_dm2=True))
-print("E(DM, gl)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=True, global_dm2=False))
-print("E(DM, lg)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=False, global_dm2=True))
-print("E(DM, ll)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=False, global_dm2=False))
-print("E(CCSD)=    %+16.8f Ha" % cc.e_tot)
+print("E(HF)=        %+16.8f Ha" % mf.e_tot)
+print("E(EWF-DPart)= %+16.8f Ha"% emb.get_dmet_energy())
+print("E(EWF-Proj)=  %+16.8f Ha" % emb.e_tot)
+print("E(EWF-DM)=    %+16.8f Ha"% emb.get_dm_energy())
+print("E(CCSD)=      %+16.8f Ha" % cc.e_tot)
 
 print("\nCorrelation Energy")
-print("E(Proj)=    %+16.8f Ha" % emb.e_corr)
-print("E(DM, gg)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=True, global_dm2=True))
-print("E(DM, gl)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=True, global_dm2=False))
-print("E(DM, lg)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=False, global_dm2=True))
-print("E(DM, ll)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=False, global_dm2=False))
-print("E(CCSD)=    %+16.8f Ha" % cc.e_corr)
+print("E(EWF-DPart)= %+16.8f Ha"% (emb.get_dmet_energy()-mf.e_tot))
+print("E(EWF-Proj)=  %+16.8f Ha" % emb.e_corr)
+print("E(EWF-DM)=    %+16.8f Ha"% emb.get_dm_corr_energy())
+print("E(CCSD)=      %+16.8f Ha" % cc.e_corr)
diff --git a/examples/ewf/solids/55-dm-energy.py b/examples/ewf/solids/55-dm-energy.py
@@ -33,15 +33,19 @@
 cc = pyscf.pbc.cc.KCCSD(kmf)
 cc.kernel()
 
+
+
+
 print("Total Energy")
-print("E(HF)=      %+16.8f Ha" % kmf.e_tot)
-print("E(Proj)=    %+16.8f Ha" % emb.e_tot)
-print("E(DM, gl)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=True, global_dm2=False))
-print("E(DM, ll)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=False, global_dm2=False))
-print("E(CCSD)=    %+16.8f Ha" % (kmf.e_tot + cc.e_corr))
+print("E(HF)=        %+16.8f Ha" % kmf.e_tot)
+print("E(EWF-DPart)= %+16.8f Ha"% emb.get_dmet_energy())
+print("E(EWF-Proj)=  %+16.8f Ha" % emb.e_tot)
+print("E(EWF-DM)=    %+16.8f Ha"% emb.get_dm_energy())
+print("E(CCSD)=      %+16.8f Ha" % cc.e_tot)
 
 print("\nCorrelation Energy")
-print("E(Proj)=    %+16.8f Ha" % emb.e_corr)
-print("E(DM, gl)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=True, global_dm2=False))
-print("E(DM, ll)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=False, global_dm2=False))
-print("E(CCSD)=    %+16.8f Ha" % cc.e_corr)
+print("E(EWF-DPart)= %+16.8f Ha"% (emb.get_dmet_energy()-kmf.e_tot))
+print("E(EWF-Proj)=  %+16.8f Ha" % emb.e_corr)
+print("E(EWF-DM)=    %+16.8f Ha"% emb.get_dm_corr_energy())
+print("E(CCSD)=      %+16.8f Ha" % cc.e_corr)
+
diff --git a/examples/ewf/solids/56-dm-energy-uccsd.py b/examples/ewf/solids/56-dm-energy-uccsd.py
@@ -33,15 +33,19 @@
 cc = pyscf.pbc.cc.KUCCSD(kmf)
 cc.kernel()
 
+
+
 print("Total Energy")
-print("E(HF)=      %+16.8f Ha" % kmf.e_tot)
-print("E(Proj)=    %+16.8f Ha" % emb.e_tot)
-print("E(DM, gl)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=True, global_dm2=False))
-print("E(DM, ll)=  %+16.8f Ha" % emb._get_dm_energy_old(global_dm1=False, global_dm2=False))
-print("E(CCSD)=    %+16.8f Ha" % (kmf.e_tot + cc.e_corr))
+print("E(HF)=        %+16.8f Ha" % kmf.e_tot)
+print("E(EWF-DPart)= %+16.8f Ha"% emb.get_dmet_energy())
+print("E(EWF-Proj)=  %+16.8f Ha" % emb.e_tot)
+print("E(EWF-DM)=    %+16.8f Ha"% emb.get_dm_energy())
+print("E(CCSD)=      %+16.8f Ha" % cc.e_tot)
 
 print("\nCorrelation Energy")
-print("E(Proj)=    %+16.8f Ha" % emb.e_corr)
-print("E(DM, gl)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=True, global_dm2=False))
-print("E(DM, ll)=  %+16.8f Ha" % emb._get_dm_corr_energy_old(global_dm1=False, global_dm2=False))
-print("E(CCSD)=    %+16.8f Ha" % cc.e_corr)
+print("E(EWF-DPart)= %+16.8f Ha"% (emb.get_dmet_energy()-kmf.e_tot))
+print("E(EWF-Proj)=  %+16.8f Ha" % emb.e_corr)
+print("E(EWF-DM)=    %+16.8f Ha"% emb.get_dm_corr_energy())
+print("E(CCSD)=      %+16.8f Ha" % cc.e_corr)
+
+