mirror of https://github.com/QMCPACK/qmcpack.git
84 lines
3.1 KiB
XML
84 lines
3.1 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="H" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="0.2">
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QMC of H atom
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</application>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="-1"/>
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<particleset name="e">
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<group name="u" size="1">
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<parameter name="charge">-1</parameter>
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<attrib name="position" datatype="posArray">
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-0.500000 0.5000000 -0.50000
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</attrib>
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</group>
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</particleset>
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<particleset name="ion0" size="1">
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<group name="H">
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<parameter name="charge">1</parameter>
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</group>
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<attrib name="position" datatype="posArray">
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0.0 0.0 0.0
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</attrib>
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</particleset>
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<wavefunction name="psi0" target="e">
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<determinantset name="LCAOBSet" type="MolecularOrbital" transform="yes" source="ion0">
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<basisset name="LCAOBSet">
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<atomicBasisSet name="3-21G" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
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<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
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<basisGroup rid="H00" n="0" l="0" type="Gaussian">
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<radfunc exponent="1.309756377000e+00" contraction="4.301284940000e-01"/>
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<radfunc exponent="2.331359740000e-01" contraction="6.789135310000e-01"/>
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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<slaterdeterminant>
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<determinant id="updet" spin="1" size="1">
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</determinant>
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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 name="ElecElec" type="coulomb" source="e" target="e"/>
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<pairpot name="Coulomb" type="coulomb" source="ion0" target="e"/>
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<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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</hamiltonian>
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<qmc method="vmc" target="e">
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<parameter name="blocks"> 500</parameter>
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<parameter name="steps"> 100</parameter>
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<parameter name="samples">1600</parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="timestep">0.001</parameter>
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</qmc>
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<qmc method="vmc" target="e">
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<parameter name="blocks">2000</parameter>
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<parameter name="steps"> 100</parameter>
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<parameter name="samples">1600</parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="timestep">0.001</parameter>
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</qmc>
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<qmc method="vmc" target="e">
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<parameter name="blocks">8000</parameter>
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<parameter name="steps"> 100</parameter>
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<parameter name="samples">1600</parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="timestep">0.001</parameter>
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</qmc>
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<qmc method="vmc" target="e">
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<parameter name="blocks">32000</parameter>
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<parameter name="steps"> 100</parameter>
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<parameter name="samples">1600</parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="timestep">0.001</parameter>
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</qmc>
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<qmc method="vmc" target="e">
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<parameter name="blocks">128000</parameter>
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<parameter name="steps"> 100</parameter>
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<parameter name="samples">1600</parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="timestep">0.001</parameter>
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</qmc>
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</simulation>
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