new figs and tab

Manuscript/FarDFT.tex

@@ -484,6 +484,59 @@ This embedding procedure can be theoretically justified by the generalised adiab
 Within this in-principle-exact formalism, the (weight-dependent) xc energy of the ensemble is constructed from the (weight-independent) ground-state functional. 
 In the case of a homogeneous system (or equivalently within the LDA), substituting Eq.~\eqref{eq:dexcdw} into \eqref{eq:GACE} yields, in the case of a bi-ensemble, Eq.~\eqref{eq:eLDA}.
 
+%%% TABLE I %%%
+\begin{table*}
+\caption{
+Total energies (in hartree) and excitation energies (in \titou{hartree}) of \ce{H2} with $\RHH = 1.4$ bohr for various methods with the STO-3G minimal basis.
+\label{tab:Energies}
+}
+\begin{ruledtabular}
+\begin{tabular}{lddddddd}
+	Method		&	\tabc{$\E{}{(0)}$}	&	\tabc{$\E{}{(1)}$}	&	\tabc{$\Ex{}{(1)} = \E{}{(1)} - \E{}{(0)}$}	
+				&	\tabc{$\tE{}{\ew{} = 0}$}		&	\tabc{$\tEx{}{\ew{} = 0} = \left. \pdv{\tE{}{\ew{}}}{\ew{}} \right|_{\ew{} = 0}$}		
+				&	\tabc{$\tE{}{\ew{} = 1/2}$}		&	\tabc{$\tEx{}{\ew{} = 1/2} = \left. \pdv{\tE{}{\ew{}}}{\ew{}} \right|_{\ew{} = 1/2}$}	\\
+	\hline
+	HF				&	-1.11671	&	0.460576	&	1.57729	&	-1.11671	&	-0.0981563		&	-0.0981563	&	1.57729	\\
+	LDA				&	-1.12120	&	0.379745	&	1.50095	&	-1.12120	&	-0.370725		&	-0.370725	&	1.50565	\\
+	eLDA			&	-1.12120	&	0.175337	&	1.29654	&	-1.12120	&	-0.462421		&	-0.462421	&	1.30839	\\
+	CID				&	-1.13728	&	0.481138	&	1.61841	&					\\
+	Exact\fnm[1]	&				&				&			&					\\
+\end{tabular}
+\end{ruledtabular}
+\fnt[1]{Reference \onlinecite{}.}
+\end{table*}
+%%% %%% %%% %%%
+
+%%% FIG 1 %%%
+\begin{figure}
+	\includegraphics[width=\linewidth]{fig/GSetDES_exact_HF_LDA_eLDA}
+\caption{
+Total energies (in hartree) of \ce{H2} as a function of $\RHH$ (in bohr) for various methods with the STO-3G minimal basis.
+\label{tab:Energies}
+}
+\end{figure}
+%%% %%% %%% %%%
+
+%%% FIG 2 %%%
+\begin{figure}
+	\includegraphics[width=\linewidth]{fig/ExcitationEnergyExact_wHF_wLDA_weLDA_w=0etw=0.5}
+\caption{
+Excitation energies (in hartree) of \ce{H2} as a function of $\RHH$ (in bohr) for various methods with the STO-3G minimal basis.
+\label{tab:Energies}
+}
+\end{figure}
+%%% %%% %%% %%%
+
+%%% FIG 3 %%%
+\begin{figure}
+	\includegraphics[width=\linewidth]{fig/EnsembleEnergy_wHF_wLDA_weLDA_wHFbarre_wLDAbarre_weLDAbarre_R=1.4}
+\caption{
+Ensemble energies (in hartree) of \ce{H2} with $\RHH = 1.4$ bohr as a function of the weight $\ew{}$ for various methods with the STO-3G minimal basis.
+\label{tab:Energies}
+}
+\end{figure}
+%%% %%% %%% %%%
+
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 %%% RESULTS %%%
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