mirror of https://github.com/QMCPACK/qmcpack.git
87 lines
3.2 KiB
XML
87 lines
3.2 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="H2O" series="1">
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<application name="qmcapp" role="molecu" class="serial" version="0.2">
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Simple Example of moleculear H2O
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</application>
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</project>
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<particleset name="e">
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<group name="u" size="4">
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<parameter name="charge">-1</parameter>
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<attrib name="position" datatype="posArray">
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2.9151687332e-01 -6.5123272502e-01 -1.2188463918e-01
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5.8423636048e-01 4.2730406357e-01 -4.5964306231e-03
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3.5228575807e-01 -3.5027014639e-01 5.2644808295e-01
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-5.1686250912e-01 -1.6648002292e+00 6.5837023441e-01
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</attrib>
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</group>
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<group name="d" size="4">
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<parameter name="charge">-1</parameter>
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<attrib name="position" datatype="posArray">
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3.1443445436e-01 6.5068682609e-01 -4.0983449009e-02
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-3.8686061749e-01 -9.3744432997e-02 -6.0456005388e-01
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2.4978241724e-02 -3.2862514649e-02 -7.2266047173e-01
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-4.0352404772e-01 1.1927734805e+00 5.5610824921e-01
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</attrib>
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</group>
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</particleset>
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<particleset name="ion0" size="3">
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<group name="O">
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<parameter name="charge">6</parameter>
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<parameter name="valence">4</parameter>
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<parameter name="atomicnumber">8</parameter>
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</group>
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<group name="H">
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<parameter name="charge">1</parameter>
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<parameter name="valence">1</parameter>
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<parameter name="atomicnumber">1</parameter>
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</group>
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<attrib name="position" datatype="posArray">
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0.0000000000e+00 0.0000000000e+00 0.0000000000e+00
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0.0000000000e+00 -1.4308249289e+00 1.1078707576e+00
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0.0000000000e+00 1.4308249289e+00 1.1078707576e+00
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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O H H
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</attrib>
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</particleset>
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<include href="H2O.HF.wfs.xml"/>
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<!-- Hamiltonian -->
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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="ELEMENT-ECP" type="pseudo" source="ion0" target="e" format="xml" wavefunction="psi0" >
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<pseudo elementType="O" format="xml" href="O.BFD.xml" />
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<pseudo elementType="H" format="xml" href="H.BFD.xml" />
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</pairpot>
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<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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</hamiltonian>
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<init source="ion0" target="e"/>
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<qmc method="vmc" move="pbyp" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers"> 1 </parameter>
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<parameter name="samplesperthread"> 64 </parameter>
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<parameter name="stepsbetweensamples"> 1 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="warmupSteps"> 100 </parameter>
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<parameter name="blocks"> 1 </parameter>
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<parameter name="timestep"> 0.3 </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="minimumtargetwalkers"> 128 </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"> 10 </parameter>
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<parameter name="blocks"> 200 </parameter>
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<parameter name="nonlocalmoves"> yes </parameter>
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</qmc>
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</simulation>
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