mirror of https://github.com/QMCPACK/qmcpack.git
84 lines
4.5 KiB
XML
84 lines
4.5 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="vmc" series="0">
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<application name="qmcpack" 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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6.74632230 6.74632230 0.00000000
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0.00000000 6.74632230 6.74632230
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6.74632230 0.00000000 6.74632230
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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="32" 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="32" 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="16" 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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6.74632230 6.74632230 0.00000000
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1.68658057 1.68658057 1.68658058
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3.37316115 3.37316115 0.00000000
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5.05974173 5.05974172 1.68658058
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0.00000000 3.37316115 3.37316115
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1.68658058 5.05974172 5.05974173
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3.37316115 6.74632230 3.37316115
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5.05974173 8.43290287 5.05974173
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3.37316115 0.00000000 3.37316115
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5.05974172 1.68658057 5.05974173
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6.74632230 3.37316115 3.37316115
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8.43290287 5.05974172 5.05974173
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10.11948345 10.11948345 6.74632230
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5.05974173 5.05974172 8.43290287
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6.74632230 6.74632230 6.74632230
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8.43290287 8.43290287 8.43290287
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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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<sposet_builder type="bspline" href="MISSING.h5" tilematrix="2 0 0 0 2 0 0 0 2" twistnum="0" source="ion0" version="0.10" meshfactor="1.0" precision="float" truncate="no">
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<sposet type="bspline" name="spo_ud" size="32" spindataset="0"/>
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</sposet_builder>
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<determinantset>
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<slaterdeterminant>
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<determinant id="updet" group="u" sposet="spo_ud" size="32"/>
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<determinant id="downdet" group="d" sposet="spo_ud" size="32"/>
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</slaterdeterminant>
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</determinantset>
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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 type="MPC" name="MPC" source="e" target="e" ecut="60.0" physical="no"/>
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<estimator name="KEcorr" type="chiesa" source="e" psi="psi0"/>
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</hamiltonian>
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</qmcsystem>
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<qmc method="vmc" move="pbyp">
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<parameter name="walkers" > 1 </parameter>
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<parameter name="warmupSteps" > 20 </parameter>
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<parameter name="blocks" > 200 </parameter>
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<parameter name="steps" > 10 </parameter>
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<parameter name="subSteps" > 2 </parameter>
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<parameter name="timestep" > 0.4 </parameter>
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</qmc>
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</simulation>
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