mirror of https://github.com/QMCPACK/qmcpack.git
64 lines
1.9 KiB
XML
64 lines
1.9 KiB
XML
<simulation>
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<project id="mt" series="0">
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<parameter name="driver_version">legacy</parameter>
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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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10 0 0
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0 10 0
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0 0 10
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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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</simulationcell>
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<particleset name="e">
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<group name="m5" size="2">
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<parameter name="mass"> 5.0 </parameter>
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<attrib name="position" datatype="posArray" condition="0">
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1.0001 1.0001 1.0002
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6.0001 6.0001 6.0002
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</attrib>
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</group>
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</particleset>
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<particleset name="trap_center">
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<group name="center" size="2">
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<attrib name="position" datatype="posArray" condition="0">
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1 1 1
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6 6 6
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</attrib>
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</group>
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</particleset>
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<particleset name="measure_center">
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<group name="origin" size="2">
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<attrib name="position" datatype="posArray" condition="0">
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1 1 1
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6 6 6
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</attrib>
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</group>
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</particleset>
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<wavefunction target="e" id="psi0">
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<ionwf name="ionwf" source="trap_center" width="0.3 0.5"/>
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</wavefunction>
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<hamiltonian name="h0" type="generic" target="e">
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<estimator name="skinetic" type="specieskinetic"/>
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<estimator type="latticedeviation" name="latdev" hdf5="yes" per_xyz="yes" target="e" tgroup="m5" source="measure_center" sgroup="origin"/>
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<!--
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<estimator name="dens" type="density" delta="0.04 0.04 0.04" x_min="0" x_max="10" y_min="0" ymax="10" z_min="0" z_max="10"/>
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-->
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</hamiltonian>
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</qmcsystem>
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<qmc method="vmc" move="whatever">
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<parameter name="blocks"> 16 </parameter>
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<parameter name="steps"> 1024 </parameter>
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<parameter name="substeps"> 8 </parameter>
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<parameter name="timestep"> 0.3 </parameter>
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</qmc>
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</simulation>
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