mirror of https://github.com/QMCPACK/qmcpack.git
107 lines
5.0 KiB
XML
107 lines
5.0 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="qmc_long_vmc_dmc" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
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</project>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice" units="bohr">
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3.37316115 3.37316115 0.00000000
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0.00000000 3.37316115 3.37316115
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3.37316115 0.00000000 3.37316115
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</parameter>
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<parameter name="bconds">
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p p p
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</parameter>
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<parameter name="LR_dim_cutoff" > 15 </parameter>
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</simulationcell>
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<particleset name="e" random="yes">
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<group name="u" size="4" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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<group name="d" size="4" mass="1.0">
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<parameter name="charge" > -1 </parameter>
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<parameter name="mass" > 1.0 </parameter>
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</group>
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</particleset>
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<particleset name="ion0">
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<group name="C" size="2" mass="21894.7135906">
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<parameter name="charge" > 4 </parameter>
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<parameter name="valence" > 4 </parameter>
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<parameter name="atomicnumber" > 6 </parameter>
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<parameter name="mass" > 21894.7135906 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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0.00000000 0.00000000 0.00000000
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1.68658058 1.68658058 1.68658058
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</attrib>
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</group>
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</particleset>
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<wavefunction name="psi0" target="e">
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<determinantset type="einspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
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<slaterdeterminant>
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<determinant id="updet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="4">
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<occupation mode="ground" spindataset="0"/>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
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<correlation elementType="C" size="8" cusp="0.0">
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<coefficients id="eC" type="Array">
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-0.2032153051 -0.1625595974 -0.143124599 -0.1216434956 -0.09919771951 -0.07111729038
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-0.04445345869 -0.02135082917
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</coefficients>
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</correlation>
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</jastrow>
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<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="8">
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<coefficients id="uu" type="Array">
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0.2797730287 0.2172604155 0.1656172964 0.1216984261 0.083995349 0.05302065936
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0.02915953995 0.0122402581
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</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="8">
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<coefficients id="ud" type="Array">
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0.4631099906 0.356399124 0.2587895287 0.1829298509 0.1233653291 0.07714708174
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0.04145899033 0.01690645936
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</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
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<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
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<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
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<pseudo elementType="C" href="C.BFD.xml"/>
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</pairpot>
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<pairpot name="MPC" type="MPC" source="e" target="e" ecut="60.0" physical="false"/>
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<!-- <estimator type="flux" name="Flux"/> -->
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</hamiltonian>
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</qmcsystem>
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<qmc method="vmc" move="pbyp">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers"> 256 </parameter>
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<parameter name="substeps"> 1 </parameter>
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<parameter name="warmupSteps"> 100 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="blocks"> 1 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="targetwalkers"> 256 </parameter>
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<parameter name="reconfiguration"> no </parameter>
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<parameter name="warmupSteps"> 100 </parameter>
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<parameter name="timestep"> 0.005 </parameter>
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<parameter name="steps"> 100 </parameter>
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<parameter name="blocks"> 1000 </parameter>
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<parameter name="nonlocalmoves"> no </parameter>
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</qmc>
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</simulation>
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