mirror of https://github.com/QMCPACK/qmcpack.git
117 lines
5.3 KiB
XML
117 lines
5.3 KiB
XML
<?xml version="1.0"?>
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<simulation xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:noNamespaceSchemaLocation="http://www.mcc.uiuc.edu/qmc/schema/molecu.xsd">
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<project id="C-graphite-S1-dmc" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="0.2"/>
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<parameter name="driver_version">legacy</parameter>
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</project>
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<random seed="11"/>
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice">
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4.650994e+00 0.000000e+00 0.000000e+00
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-2.325497e+00 4.027879e+00 0.000000e+00
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0.000000e+00 0.000000e+00 1.267609e+01
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</parameter>
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<parameter name="bconds">p p p </parameter>
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<parameter name="LR_dim_cutoff">15</parameter>
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</simulationcell>
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</qmcsystem>
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<particleset name="i" size="4">
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<group name="C">
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<parameter name="charge">4.0000000000</parameter>
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<parameter name="valence">4.0000000000</parameter>
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<parameter name="atomicnumber">6</parameter>
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</group>
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<attrib name="position" datatype="posArray" condition="1">
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0 0 0
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0.333333333333 0.666666666667 0
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0 0 0.5
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0.666666666667 0.333333333333 0.5
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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C C C C
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</attrib>
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</particleset>
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<particleset name="e" random="yes" randomsrc="i">
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<group name="u" size="8">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="8">
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<parameter name="charge">-1</parameter>
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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="../lda.pwscf.h5" source="i" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" gpu="yes" meshfactor="1.0" precision="single">
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<basisset/>
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<slaterdeterminant>
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<determinant id="updet" size="8" ref="updet">
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<occupation mode="ground" spindataset="0">
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</occupation>
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</determinant>
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<determinant id="downdet" size="8" ref="downdet">
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<occupation mode="ground" spindataset="0">
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</occupation>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
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<correlation speciesA="u" speciesB="u" size="10">
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<coefficients id="uu" type="Array"> 0.2678113951 0.2381552597 0.1923079699 0.1531229484 0.1175632768 0.08747103045 0.06135495428 0.04061303786 0.02317354942 0.01183854453</coefficients>
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</correlation>
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<correlation speciesA="u" speciesB="d" size="10">
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<coefficients id="ud" type="Array"> 0.4837859696 0.3878946167 0.3057592987 0.2366959261 0.178396697 0.1300501853 0.09021166153 0.05850119049 0.03301087312 0.01658769437</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J1" type="One-Body" function="Bspline" print="yes" source="i">
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<correlation elementType="C" cusp="0.0" size="10">
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<coefficients id="C" type="Array"> -0.3091436747 -0.2494253699 -0.1788468307 -0.1677411228 -0.1541401093 -0.1179878649 -0.09321898585 -0.07045009013 -0.03959471519 -0.02261449596</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="pseudo" name="PseudoPot" source="i" wavefunction="psi0" format="xml">
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<pseudo elementType="C" href="../C.BFD.xml"/>
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</pairpot>
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<constant name="IonIon" type="coulomb" source="i" target="i"/>
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<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
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</hamiltonian>
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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="warmupSteps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> no </parameter>
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<parameter name="blocks_between_recompute"> 2 </parameter>
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</qmc>
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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="warmupSteps"> 5 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="steps"> 16 </parameter>
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<parameter name="blocks"> 2 </parameter>
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<parameter name="timestep"> 1.0 </parameter>
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<parameter name="usedrift"> yes </parameter>
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<parameter name="blocks_between_recompute"> 2 </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="walkers"> 1 </parameter>
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<!--parameter name="targetwalkers"> 32000 </parameter-->
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<!--parameter name="max_walkers"> 0 </parameter-->
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<parameter name="debug_disable_branching"> yes </parameter>
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<parameter name="warmupSteps"> 250 </parameter>
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<parameter name="timestep"> 0.001 </parameter>
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<parameter name="steps"> 80 </parameter>
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<parameter name="blocks"> 5 </parameter>
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<parameter name="nonlocalmoves"> yes </parameter>
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<parameter name="blocks_between_recompute"> 5 </parameter>
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</qmc>
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</simulation>
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