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Possibility to increase the number of vectors to be computed

Merged Elisa Rebolini requested to merge dev/guess into master
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The {\sass} code~\cite{p:relaxse}
does a fully-decontracted Multirefrence Configuration
does a fully-decontracted Multireference Configuration
Interaction (MRCI) calculation using one of the following methods
\begin{itemize}
\item {\bf SAS+S~:} single excitations on all determinants of a reference
@@ -17,15 +17,15 @@ Interaction (MRCI) calculation using one of the following methods
\item {\bf MRSCI~:} single excitations on all determinants of a selected reference space
(included into a formal Complete Active Space);
\item {\bf MRSDCI~:} single and double excitations on aall determinants of selected reference space
\item {\bf MRSDCI~:} single and double excitations on all determinants of a selected reference space
(included into a formal Complete Active Space);
\item {\bf CAS+S~:} single excitations on all determinants of a Complete
Active Space;
\item {\bf CAS+SD~:} single and double excitations on all determinants of a
Complete Active Space;
\item {\bf CAS+DDCI~:} single and double excitations from the Difference
Dedicated Configuration Interaction space~\cite{DDCI1992,DDCI1995,DDCI1997}, on all determinants of a
Complete Active Space.
\item {\bf CAS+DDCI~:} selected single and double excitations on all determinants of a
Complete Active Space, as defined in the Difference
Dedicated Configuration Interaction space~\cite{DDCI1992,DDCI1995,DDCI1997},
\end{itemize}
@@ -33,32 +33,32 @@ Interaction (MRCI) calculation using one of the following methods
\subsection{The orbital classes}
The code uses a partition of the orbital set into 7 different types
\begin{description}
\item[FROZEN]~: (keywork NOrb\_gel) doubly-occupied orbitals that are frozen in the
\item[FROZEN]~: (keyword NOrb\_gel) doubly-occupied orbitals that are frozen in the
calculation. In the present version this number should be the same as in
motra.
\item[OCCUPIED]~: (keywork NOrb\_occ) doubly-occupied orbitals from which only one hole can be created in the calculation.
\item[LIGO]~: (keywork NOrb\_ligo) doubly-occupied orbitals from which two holes can be created in the calculation.
\item[OCCUPIED]~: (keyword NOrb\_occ) doubly-occupied orbitals from which only one hole can be created in the calculation.
\item[LIGO]~: (keyword NOrb\_ligo) doubly-occupied orbitals from which two holes can be created in the calculation.
These orbitals are typically the occupied ligand orbitals bridging the magnetic interactions.
\item[ACTIVE]~: (keywork NOrb\_act) active orbitals. When the CAS keywork is
\item[ACTIVE]~: (keyword NOrb\_act) active orbitals. When the CAS keyword is
given the the METHOD the whole Complete Active Space is generated. When the
SAS keywork is given the the METHOD only a selection of determinants within the CAS is generated~:
SAS keyword is given the the METHOD only a selection of determinants within the CAS is generated~:
\begin{itemize}
\item all determinants required for building the $S^2,\, S_z$ spin configurations associated with each configuration provided in Ref0,
\item all single excitations within the CAS on each configuration provided
in Ref0, and their associated determinants required for the associated $S^2,\, S_z$
spin configurations.
\end{itemize}
\item[LIGV]~: (keywork NOrb\_ligv) virtual orbitals on which two particules can be created in the calculation.
\item[LIGV]~: (keyword NOrb\_ligv) virtual orbitals on which two particles can be created in the calculation.
These orbitals are typically the virtual ligand orbitals bridging the magnetic interactions.
\item[VIRTUAL]~: (keywork NOrb\_virt) virtual orbitals on which one particule can be created in the calculation.
\item[DELETED]~: (keywork NOrb\_del) virtual orbitals deleted in the
\item[VIRTUAL]~: (keyword NOrb\_virt) virtual orbitals on which one particle can be created in the calculation.
\item[DELETED]~: (keyword NOrb\_del) virtual orbitals deleted in the
calculation. In the present version this number should be the same as in
motra.
\end{description}
\subsection{The different methods}
The different types of calculations can be done with a proper combination the
the keyword METHOD (ACS or SAS + DDCI or S) and the setting of the different class of orbitals.
The different types of calculations can be done with a proper combination
the keyword METHOD (CAS or SAS + S, DDCI or SD) and the setting of the different class of orbitals.
For instance \\[2ex]
\begin{tabular}{l|l|ccccccc}
\hline \hline
@@ -88,8 +88,8 @@ For instance \\[2ex]
\end{tabular}
\subsection{The determinant classes}
The \sass\ code partition the determinants into 9 classes, defined from the
number of holes in the OCCUPPIED or LIGO and the number of particules in the LIGV or VIRTUAL classes of orbitals.
The \sass\ code partitions the determinants into 9 classes, defined from the
number of holes in the OCCUPIED or LIGO and the number of particles in the LIGV or VIRTUAL classes of orbitals.
{\small
\begin{minipage}[t]{0.490\linewidth}
@@ -107,7 +107,7 @@ $D_{00}$ & 0 & 0 & n & 0 & 0 \\
& 1 & 0 & n & 0 & 1 \\
\hline
%
\multirow{4}{*}{$D_0^2$} & 0 & 2 & n & 2 & 0 \\
\multirow{4}{*}{$D_{02}$} & 0 & 2 & n & 2 & 0 \\
& 0 & 2 & n & 1 & 1 \\
& 1 & 1 & n & 2 & 0 \\
& 1 & 1 & n & 1 & 1 \\
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