One body Jastrow optimization issue when there are more than 2 particle types

Li_wpos.h5

Li_wpos.info.xml

<?xml version="1.0"?>
<resources>
  <hardware>
    <mpi>false</mpi>
    <openmp_threads>8</openmp_threads>
    <openmp>true</openmp>
    <gpu>false</gpu>
  </hardware>
  <timing>
    <max_stack_level_exceeded>no</max_stack_level_exceeded>
    <max_timers_exceeded>no</max_timers_exceeded>
    <timer>
      <name>Total</name>
      <time_incl>59.1795</time_incl>
      <time_excl>0.000346529</time_excl>
      <calls>1</calls>
      <includes>
        <timer>
          <name>QMCFixedSampleLinearOptimize</name>
          <time_incl>36.9588</time_incl>
          <time_excl>0.0186471</time_excl>
          <calls>1</calls>
          <includes>
            <timer>
              <name>VMC</name>
              <time_incl>36.9401</time_incl>
              <time_excl>36.9401</time_excl>
              <calls>5</calls>
            </timer>
          </includes>
        </timer>
        <timer>
          <name>Startup</name>
          <time_incl>0.782913</time_incl>
          <time_excl>0.782913</time_excl>
          <calls>1</calls>
        </timer>
        <timer>
          <name>VMC</name>
          <time_incl>21.4375</time_incl>
          <time_excl>21.4375</time_excl>
          <calls>2</calls>
        </timer>
      </includes>
    </timer>
  </timing>
  <particles>
    <particle>
      <name>e</name>
      <size>5</size>
    </particle>
    <particle>
      <name>ion0</name>
      <size>1</size>
    </particle>
  </particles>
</resources>

Li_wpos.qmc.in-wfj.xml

<?xml version="1.0"?>
<simulation>
  <!--
 
Example QMCPACK input file produced by convert4qmc
 
It is recommend to start with only the initial VMC block and adjust
parameters based on the measured energies, variance, and statistics.

-->
  <!--Name and Series number of the project.-->
  <project id="Li_wpos" series="0"/>
  <!--Link to the location of the Atomic Coordinates and the location of the Wavefunction.-->
  <include href="Li_wpos.structure.xml"/>
  <include href="Li_wpos.wfj.xml"/>
  <!--Hamiltonian of the system.
-->
  <hamiltonian name="h0" type="generic" target="e">
    <pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
    <pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
    <pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
  </hamiltonian>
  <!--
 
Example initial VMC to measure initial energy and variance 

-->
  <qmc method="vmc" move="pbyp" checkpoint="-1">
    <estimator name="LocalEnergy" hdf5="no"/>
    <parameter name="warmupSteps">100</parameter>
    <parameter name="blocks">20</parameter>
    <parameter name="steps">50</parameter>
    <parameter name="substeps">8</parameter>
    <parameter name="timestep">0.5</parameter>
    <parameter name="usedrift">no</parameter>
  </qmc>
  <!--
 
Example initial VMC optimization 
 
Number of steps required will be computed from total requested sample 
count and total number of walkers 

-->
  <loop max="5">
    <qmc method="linear" move="pbyp" checkpoint="-1">
      <estimator name="LocalEnergy" hdf5="no"/>
      <parameter name="warmupSteps">100</parameter>
      <parameter name="blocks">200</parameter>
      <parameter name="timestep">0.5</parameter>
      <parameter name="walkers">1</parameter>
      <parameter name="samples">64000</parameter>
      <parameter name="substeps">4</parameter>
      <parameter name="usedrift">no</parameter>
      <parameter name="MinMethod">OneShiftOnly</parameter>
      <parameter name="minwalkers">0.3</parameter>
    </qmc>
  </loop>
  <qmc method="vmc" move="pbyp" checkpoint="-1">
    <estimator name="LocalEnergy" hdf5="no"/>
    <parameter name="warmupSteps">100</parameter>
    <parameter name="blocks">400</parameter>
    <parameter name="steps">50</parameter>
    <parameter name="substeps">8</parameter>
    <parameter name="timestep">0.5</parameter>
    <parameter name="usedrift">no</parameter>
  </qmc>
</simulation>

Li_wpos.structure.xml

<?xml version="1.0"?>
<qmcsystem>
  <particleset name="ion0" size="1">
    <group name="Li">
      <parameter name="charge">3</parameter>
      <parameter name="valence">3</parameter>
      <parameter name="atomicnumber">3</parameter>
    </group>
    <attrib name="position" datatype="posArray">
  0.0000000000e+00  0.0000000000e+00  0.0000000000e+00
</attrib>
    <attrib name="ionid" datatype="stringArray">
 Li 
</attrib>
  </particleset>
  <particleset name="e" random="yes" randomsrc="ion0">
    <group name="u" size="2">
      <parameter name="charge">-1</parameter>
    </group>
    <group name="d" size="2">
      <parameter name="charge">-1</parameter>
    </group>
    <group name="p" size="1">
      <parameter name="charge">1</parameter>
    </group>
  </particleset>
</qmcsystem>

Li_wpos.wfj.xml

<?xml version="1.0"?>
<qmcsystem>
  <wavefunction name="psi0" target="e">
    <determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="yes" href="Li_wpos.h5">
      <slaterdeterminant>
        <determinant id="updet" size="2" cuspInfo="../updet.cuspInfo.xml">
          <occupation mode="ground"/>
          <coefficient size="16" spindataset="0"/>
        </determinant>
        <determinant id="downdet" size="2" cuspInfo="../downdet.cuspInfo.xml">
          <occupation mode="ground"/>
          <coefficient size="16" spindataset="0"/>
        </determinant>
        <determinant id="pdet" size="1" cuspInfo="../pdet.cuspInfo.xml">
          <occupation mode="ground"/>
          <coefficient size="16" spindataset="2"/>
        </determinant>
      </slaterdeterminant>
    </determinantset>
    <jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
      <correlation rcut="10" size="2" speciesA="u" speciesB="u">
        <coefficients id="uu" type="Array" optimize="yes"> -0.04394751544 -0.2293588327 </coefficients>
      </correlation>
      <correlation rcut="10" size="2" speciesA="d" speciesB="d">
        <coefficients id="dd" type="Array" optimize="yes"> -0.05433334358 -0.1663820678 </coefficients>
      </correlation>
      <correlation rcut="10" size="2" speciesA="u" speciesB="d">
        <coefficients id="ud" type="Array" optimize="yes"> 0.3818599328 0.2278448327 </coefficients>
      </correlation>
      <correlation rcut="10" size="2" speciesA="u" speciesB="p">
          <coefficients id="up" type="Array" optimize="yes"> -0.9478728741 -0.63884825142896</coefficients>
      </correlation>
      <correlation rcut="10" size="2" speciesA="d" speciesB="p">
          <coefficients id="dp" type="Array" optimize="yes"> -1.008447388 -0.6491590546 </coefficients>
      </correlation>
  </jastrow>
    <jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
      <correlation rcut="10" size="2" cusp="0" speciesA="Li" speciesB="u" spin="yes">
        <coefficients id="uLi" type="Array" optimize="yes"> -0.7571246861 -0.5042247774 </coefficients>
      </correlation>
      <correlation rcut="10" size="2" cusp="0" speciesA="Li" speciesB="d" spin="yes">
        <coefficients id="dLi" type="Array" optimize="yes"> -0.7571246861 -0.5042247774 </coefficients>
      </correlation>
      <correlation rcut="10" size="2" cusp="0" speciesA="Li" speciesB="p" spin="yes">
        <coefficients id="pLi" type="Array" optimize="yes"> -0.7571246861 -0.5042247774 </coefficients>
      </correlation>
      </jastrow>
  </wavefunction>
</qmcsystem>