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Removed LaTeX blocks since they do not help #143

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@ -18,53 +18,51 @@
In CFG based CIPSI, the wavefunction is represented in CFG basis as shown in Eq:\[~\ref{Eq:definebasis1}\]. In CFG based CIPSI, the wavefunction is represented in CFG basis as shown in Eq:\[~\ref{Eq:definebasis1}\].
#+BEGIN_LaTeX
\begin{equation} \begin{equation}
\label{Eq:definebasis1} \label{Eq:definebasis1}
\ket{\psi} &= \sum_{ij} c_{ij} ^s\ket{\phi^j_i} \ket{\psi} &= \sum_{ij} c_{ij} ^s\ket{\phi^j_i}
\end{equation} \end{equation}
#+END_LaTeX
where the \[\ket{\Phi^j_i}\] represent Configuration State Functions (CSFs) where the \[\ket{\Phi^j_i}\] represent Configuration State Functions (CSFs)
which are expanded in terms of Bonded functions (BFs) as shown in which are expanded in terms of Bonded functions (BFs) as shown in
Eq:\[~\ref{Eq:definebasis2}\]. Eq:\[~\ref{Eq:definebasis2}\].
#+BEGIN_LaTeX
\begin{equation} \begin{equation}
\label{Eq:definebasis2} \label{Eq:definebasis2}
\ket{\Phi^j_i} &= \sum^j_{i,k} O^j_{i,k} \ket{^S\phi_k(i,j)} \ket{\Phi^j_i} &= \sum^j_{i,k} O^j_{i,k} \ket{^S\phi_k(i,j)}
\end{equation} \end{equation}
#+END_LaTeX
Where the functions \[\ket{^S\phi_k(i,j)}\] represent the BFs for the CFG Where the functions \[\ket{^S\phi_k(i,j)}\] represent the BFs for the CFG
\[i\]. Each CFG contains a list of CSFs related to it which describes the \[i\]. Each CFG contains a list of CSFs related to it which describes the
spin part of the wavefunction (see Eq:~\ref{Eq:definebasis3}) which is spin part of the wavefunction (see Eq:~\ref{Eq:definebasis3}) which is
encoded in the BFs as shown below in Eq:~\ref{Eq:definebasis5}. encoded in the BFs as shown below in Eq:~\ref{Eq:definebasis5}.
#+BEGIN_LaTeX
\begin{equation}\begin{equation} \begin{equation}\begin{equation}
\label{Eq:definebasis3} \label{Eq:definebasis3}
\ket{^S\Phi_i} = \left\{ \ket{^S\Phi^1_i}, \ket{^S\Phi^2_i}, \dots, \ket{^s\phi^{n_{csf}}_i} \right} \ket{^S\Phi_i} = \left\{ \ket{^S\Phi^1_i}, \ket{^S\Phi^2_i}, \dots, \ket{^s\phi^{n_{csf}}_i} \right}
\end{equation} \end{equation}
#+END_LaTeX
#+BEGIN_LaTeX
\begin{equation}\begin{equation} \begin{equation}\begin{equation}
\label{eq:definebasis4} \label{eq:definebasis4}
\ket{^s\phi_i} = \left\{ c^1_i, c^1_i, \dots, c^{N_{CSF}}_i \right\} \ket{^s\phi_i} = \left\{ c^1_i, c^1_i, \dots, c^{N_{CSF}}_i \right\}
\end{equation} \end{equation}
#+END_LaTeX
Each of the CSFs belonging to the CFG \[\ket{^S\Phi_i}\] have coefficients Each of the CSFs belonging to the CFG \[\ket{^S\Phi_i}\] have coefficients
associated to them as shown in Eq:~\ref{Eq:definebasis4}. Crucially, the bonded functions associated to them as shown in Eq:~\ref{Eq:definebasis4}. Crucially, the bonded functions
defined in Eq:~\ref{Eq:definebasis5} are not northogonal to each other. defined in Eq:~\ref{Eq:definebasis5} are not northogonal to each other.
#+BEGIN_LaTeX
\begin{equation} \begin{equation}
\label{Eq:definebasis4} \label{Eq:definebasis4}
\ket{^S\phi_k(i,j)} = (i\bar{i})\dots (j,k) l m \ket{^S\phi_k(i,j)} = (i\bar{i})\dots (j,k) l m
\end{equation} \end{equation}
#+END_LaTeX
The bonded functions are made up of products of slater determinants. There are The bonded functions are made up of products of slater determinants. There are
three types of determinants, first, the closed shell pairs \[(i\bar{i})\]. Second, three types of determinants, first, the closed shell pairs \[(i\bar{i})\]. Second,
@ -78,36 +76,35 @@
operation is to calculate the overlap between two states. The overlap in the operation is to calculate the overlap between two states. The overlap in the
basis of CSFs is defined as shown in Eq:~\ref{Eq:defineovlp1}. basis of CSFs is defined as shown in Eq:~\ref{Eq:defineovlp1}.
#+BEGIN_LaTeX
\begin{equation} \begin{equation}
\label{Eq:defineovlp1} \label{Eq:defineovlp1}
\braket{^S\Phi_i|^S\Phi_j} = \sum_{kl} C_i C_j \braket{^S\Psi^k_i|^S\Psi^l_j} \braket{^S\Phi_i|^S\Phi_j} = \sum_{kl} C_i C_j \braket{^S\Psi^k_i|^S\Psi^l_j}
\end{equation} \end{equation}
#+END_LaTeX
Where the sum is over the CSFs \[k\] and \[l\] corresponding to the \[i\] Where the sum is over the CSFs \[k\] and \[l\] corresponding to the \[i\]
and \[j\] CFGs respectively. The overlap between the CSFs can be expanded in terms and \[j\] CFGs respectively. The overlap between the CSFs can be expanded in terms
of the BFs using the definition given in Eq:~\ref{Eq:definebasis2} and Eq:~\ref{Eq:definebasis3} of the BFs using the definition given in Eq:~\ref{Eq:definebasis2} and Eq:~\ref{Eq:definebasis3}
as given in Eq:~\ref{Eq:defineovlp2}. as given in Eq:~\ref{Eq:defineovlp2}.
#+BEGIN_LaTeX
\begin{equation} \begin{equation}
\label{Eq:defineovlp2} \label{Eq:defineovlp2}
\braket{^S\Phi^k_i|^S\Phi^l_j} = \sum_m \sum_n \left( O^k_{i,m}\right)^{\dagger} \braket{^S\phi_m(i,k)|^S\phi_n(j,l)} O^l_{j,n} \braket{^S\Phi^k_i|^S\Phi^l_j} = \sum_m \sum_n \left( O^k_{i,m}\right)^{\dagger} \braket{^S\phi_m(i,k)|^S\phi_n(j,l)} O^l_{j,n}
\end{equation} \end{equation}
#+END_LaTeX
Therefore, the overlap between two CSFs can be expanded in terms of the overlap Therefore, the overlap between two CSFs can be expanded in terms of the overlap
between the constituent BFs. The overlap matrix \[S_{mn}\] is of dimension \[\left( N^k_{N_{BF}} , N^l_{N_{BF}} \rigth)\]. between the constituent BFs. The overlap matrix \[S_{mn}\] is of dimension \[\left( N^k_{N_{BF}} , N^l_{N_{BF}} \rigth)\].
The equation shown above (Eq:~\ref{Eq:defineovlp2}) can be written in marix-form as The equation shown above (Eq:~\ref{Eq:defineovlp2}) can be written in marix-form as
shown below in Eq:~\ref{Eq:defineovlp3}. shown below in Eq:~\ref{Eq:defineovlp3}.
#+BEGIN_LaTeX
\begin{equation} \begin{equation}
\label{Eq:defineovlp3} \label{Eq:defineovlp3}
\braket{^S\Phi_i|^S\Phi_j} = \left( C_{i,1} \right)^{\dagger} \mathbf{O}_i\cdot\mathbf{S}_{ij}\cdot\mathbf{O}_j C_{j,1} \braket{^S\Phi_i|^S\Phi_j} = \left( C_{i,1} \right)^{\dagger} \mathbf{O}_i\cdot\mathbf{S}_{ij}\cdot\mathbf{O}_j C_{j,1}
\end{equation} \end{equation}
#+END_LaTeX
Note that the overlap between two CFGs does not depend on the orbital Note that the overlap between two CFGs does not depend on the orbital
labels. It only depends on the number of Singly Occupied Molecular Orbitals labels. It only depends on the number of Singly Occupied Molecular Orbitals