VMC for deterministic test

electron_H_wpos.h5

H_Ground.MD.in.xml

<?xml version="1.0"?>
<simulation>
  <project id="PsH_MD" series="0"/>
  
  <include href="H_Ground.structure.xml"/>
  <include href="H_Ground.MD.wfnoj.xml"/>

  <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>

  <qmc method="vmc" move="pbyp" checkpoint="-1">
    <estimator name="LocalEnergy" hdf5="no"/>
    <parameter name="warmupSteps">100</parameter>
    <parameter name="blocks">100</parameter>
    <parameter name="steps">100</parameter>
    <parameter name="substeps">8</parameter>
    <parameter name="timestep">0.5</parameter>
    <parameter name="usedrift">no</parameter>
  </qmc>

</simulation>

H_Ground.MD.wfnoj.xml

<?xml version="1.0"?>
<qmcsystem>
    <wavefunction name="psi0" target="e">

      <sposet_collection name="PositronOrbital" type="MolecularOrbital" source="ion0" cuspCorrection="yes" href="positron_H_wpos.h5">
        <basisset name="LCAOBSet_positron" transform="yes" > </basisset>
        <sposet name="spo2" basisset="LCAOBSet_positron" size="5" >
          <occupation mode="ground" />
          <coefficient size="5" spindataset="0" />
        </sposet>
      </sposet_collection> 

      <sposet_collection name="ElectronOrbital" type="MolecularOrbital" source="ion0" cuspCorrection="yes" href="electron_H_wpos.h5">
        <basisset name="LCAOBSet_electron" transform="yes"> </basisset>
        <sposet name="spo0" basisset="LCAOBSet_electron" size="5" >
          <occupation mode="ground" />
          <coefficient size="5" spindataset="0"/>
        </sposet>
      </sposet_collection> 

      <determinantset>
        <multideterminant optimize="no" spo_0="spo0" spo_1="spo0" spo_2="spo2" > 
            <detlist size="45" type="DETS" cutoff="1e-20" href="Multidet_H_wpos.h5"/> 
        </multideterminant> 
      </determinantset>

  </wavefunction>
</qmcsystem>

H_Ground.SD.in.xml

<?xml version="1.0"?>
<simulation>
  <project id="PsH_SD" series="0"/>
  
  <include href="H_Ground.structure.xml"/>
  <include href="H_Ground.SD.wfnoj.xml"/>

  <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>

  <qmc method="vmc" move="pbyp" checkpoint="-1">
    <estimator name="LocalEnergy" hdf5="no"/>
    <parameter name="warmupSteps">100</parameter>
    <parameter name="blocks">100</parameter>
    <parameter name="steps">100</parameter>
    <parameter name="substeps">8</parameter>
    <parameter name="timestep">0.5</parameter>
    <parameter name="usedrift">no</parameter>
  </qmc>

</simulation>

H_Ground.SD.wfnoj.xml

<?xml version="1.0"?>
<qmcsystem>
    <wavefunction name="psi0" target="e">
    
      <sposet_collection name="PositronOrbital" type="MolecularOrbital" source="ion0" cuspCorrection="yes" href="positron_H_wpos.h5">
        <basisset name="LCAOBSet_positron" transform="yes" > </basisset>
        <sposet name="spo2" basisset="LCAOBSet_positron" size="1" >
          <occupation mode="ground" />
          <coefficient size="5" spindataset="0" />
        </sposet>
      </sposet_collection> 

      <sposet_collection name="ElectronOrbital" type="MolecularOrbital" source="ion0" cuspCorrection="yes" href="electron_H_wpos.h5">
        <basisset name="LCAOBSet_electron" transform="yes"> </basisset>
        <sposet name="spo0" basisset="LCAOBSet_electron" size="1" >
          <occupation mode="ground" />
          <coefficient size="5" spindataset="0"/>
        </sposet>
      </sposet_collection> 

      <determinantset>
        <slaterdeterminant delay_rank="1">
          <determinant id="updet" sposet="spo0"/>
          <determinant id="ddet"  sposet="spo0" />
          <determinant id="pdet"  sposet="spo2" />
        </slaterdeterminant>
     </determinantset>

  </wavefunction>
</qmcsystem>

H_Ground.structure.xml

<?xml version="1.0"?>
<qmcsystem>

  <particleset name="ion0" size="1">
    <group name="H">
      <parameter name="charge">1</parameter>
      <parameter name="valence">1</parameter>
      <parameter name="atomicnumber">1</parameter>
    </group>
    <attrib name="position" datatype="posArray">
      0.0000000000e+00  0.0000000000e+00  0.0000000000e+00
    </attrib>
    <attrib name="ionid" datatype="stringArray">
      H
    </attrib>
  </particleset>

  <particleset name="e" random="yes" randomsrc="ion0">
    <group name="ue" size="1">
      <parameter name="charge">-1</parameter>
    </group>
    <group name="de" size="1">
      <parameter name="charge">-1</parameter>
    </group>
    <group name="up" size="1">
      <parameter name="charge">1</parameter>
    </group>
  </particleset>

</qmcsystem>

Multidet_H_wpos.h5

NSO_State_0_part_electron_H_wpos.h5

NSO_State_0_part_positron_H_wpos.h5

positron_H_wpos.h5

VMC_for_deterministic_test

# VMC for deterministic test

Single and multideterminant vmc calculations without Jastrow factors are included

Wavefunction reference energies:
--------------------------------
SCF (SD)  :  -0.6660424124598098
CI  (MD)  :  -0.6742027301356266

QMCPACK:
--------------------------------
SD      : -0.666984 +/- 0.002102
MD      : -0.672865 +/- 0.001884