New Functor for Short Ranged en Jastrow

manual/jastrow.tex

@@ -67,6 +67,7 @@ \subsubsection{Input Specification}
 two of the most common ones below.
 \include{jastrow_one_body_spline}
 \include{jastrow_one_body_pade}
+\include{jastrow_one_body_srcusp}
 
 \subsection{Two-body Jastrow functions}
 The two-body Jastrow factor is a form that allows for the explicit inclusion

manual/jastrow_one_body_srcusp.tex

@@ -0,0 +1,61 @@
+\subsubsection{Short Range Cusp Form}
+\label{sec:onebodyjastrowsrcusp}
+
+The idea behind this functor is to encode nuclear cusps and other details at very
+short range around a nucleus in the region that the Gaussian orbitals of quantum
+chemistry are not capable of describing correctly.
+The functor is kept short ranged, because outside this small region, quantum chemistry
+orbital expansions are already capable of taking on the correct shapes.
+Unlike a pre-computed cusp correction, this optimizable functor can respond to
+changes in the wave function during VMC optimization.
+The functor's form is
+\begin{equation}
+\label{srcuspform}
+u(r) = -\exp{\left(-r/R_0\right)} \left( A R_0 + \sum_{k=0}^{N-1} B_k \frac{ (r/R_0)^{k+2} }{ 1 + (r/R_0)^{k+2} } \right)
+\end{equation}
+in which $R_0$ acts as a soft cutoff radius ($u(r)$ decays to zero quickly beyond roughly this distance)
+and $A$ determines the cusp condition.
+\begin{equation}
+\label{srcusplimit}
+\lim_{r \to 0} \frac{\partial u}{\partial r} = A
+\end{equation}
+The simple exponential decay is modified by the $N$ coefficients $B_k$ that define
+an expansion in sigmoidal functions, thus adding detailed structure in a short-ranged
+region around a nucleus while maintaining the correct cusp condition at the nucleus.
+Note that sigmoidal functions are used instead of, say, a bare polynomial expansion, as they
+trend to unity past the soft cutoff radius and so interfere less with the exponential decay
+that keeps the functor short ranged.
+Although $A$, $R_0$, and the $B_k$ coefficients can all be optimized as variational
+parameters, $A$ will typically be fixed as the desired cusp condition is known.
+
+To specify this one-body Jastrow factor, use an input section like the following.
+
+\begin{lstlisting}[style=QMCPXML]
+<jastrow name="J1Cusps" type="One-Body" function="shortrangecusp" source="ion0" print="yes">
+  <correlation rcut="6" cusp="3" elementType="Li">
+    <var id="LiCuspR0" name="R0" optimize="yes"> 0.06 </var>
+    <coefficients id="LiCuspB" type="Array" optimize="yes">
+      0 0 0 0 0 0 0 0 0 0
+    </coefficients>
+  </correlation>
+  <correlation rcut="6" cusp="1" elementType="H">
+    <var id="HCuspR0" name="R0" optimize="yes"> 0.2 </var>
+    <coefficients id="HCuspB" type="Array" optimize="yes">
+      0 0 0 0 0 0 0 0 0 0
+    </coefficients>
+  </correlation>
+</jastrow>
+\end{lstlisting}
+
+Here ``rcut'' is specified as the range beyond which the functor is assumed to be zero.
+The value of $A$ can either be specified via the ``cusp'' option as shown above, in
+which case its optimization is disabled, or through its own ``var'' line as
+for $R_0$, in which case it can be specified as either optimizable (``yes'')
+or not (``no'').
+The coefficients $B_k$ are specified via the ``coefficients'' section,
+with the length $N$ of the expansion determined automatically based on the length
+of the array.
+
+Note that this one-body Jastrow form can (and probably should) be used in conjunction
+with a longer ranged one-body Jastrow, such as a spline form.
+Be sure to set the longer-ranged Jastrow to be cusp-free!

manual/opt.tex

@@ -269,8 +269,8 @@ \subsubsection{adaptive}
 Recommendations:
 \begin{itemize}
   \item Default \ixml{shift_i}, \ixml{shift_s} should be fine. 
-  \item When there are fewer than about 5,000 variables being optimized, traditional LM is preferred because it has a lower overhead than BLM when the number of variables is small.
-  \item Initial experience with BLM suggests that a few hundred blocks and a handful of \ixml{nolds} and \ixml{nkept}
+  \item When there are fewer than about 5,000 variables being optimized, the traditional LM is preferred because it has a lower overhead than the BLM when the number of variables is small.
+  \item Initial experience with the BLM suggests that a few hundred blocks and a handful of \ixml{nolds} and \ixml{nkept}
         often provide a good balance between memory use and accuracy.  In general, using fewer blocks should be more accurate but would require more memory.
 \end{itemize}
 

src/QMCWaveFunctions/Jastrow/RadialJastrowBuilder.cpp

@@ -43,6 +43,7 @@
 #include "QMCWaveFunctions/Jastrow/LRBreakupUtilities.h"
 #include "QMCWaveFunctions/Jastrow/BsplineFunctor.h"
 #include "QMCWaveFunctions/Jastrow/PadeFunctors.h"
+#include "QMCWaveFunctions/Jastrow/ShortRangeCuspFunctor.h"
 #include "QMCWaveFunctions/Jastrow/UserFunctor.h"
 #include <iostream>
 
@@ -513,6 +514,11 @@ bool RadialJastrowBuilder::put(xmlNodePtr cur)
       guardAgainstPBC();
       success = createJ1<PadeFunctor<RealType>>(cur);
     }
+    else if (Jastfunction == "shortrangecusp")
+    {
+      //guardAgainstPBC(); // is this needed?
+      success = createJ1<ShortRangeCuspFunctor<RealType>>(cur);
+    }
     else if (Jastfunction == "user")
     {
       success = createJ1<UserFunctor<RealType>>(cur);