mirror of https://github.com/QMCPACK/qmcpack.git
126 lines
6.5 KiB
XML
126 lines
6.5 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="C30" 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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<particleset name="ion0" size="30">
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<group name="C">
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<parameter name="charge">6</parameter>
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<parameter name="valence">6</parameter>
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<parameter name="atomicnumber">6</parameter>
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</group>
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<attrib name="position" datatype="posArray">
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1.1458927079e+01 0.0000000000e+00 9.4486306228e+00
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1.1208522016e+01 2.3824449694e+00 9.4486306228e+00
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1.0468250728e+01 4.6607656555e+00 9.4486306228e+00
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9.2704666267e+00 6.7353885064e+00 9.4486306228e+00
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7.6675186263e+00 8.5156425433e+00 9.4486306228e+00
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5.7294632505e+00 9.9237221178e+00 9.4486306228e+00
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3.5410028237e+00 1.0898087392e+01 9.4486306228e+00
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1.1977835734e+00 1.1396153927e+01 9.4486306228e+00
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-1.1977845697e+00 1.1396153822e+01 9.4486306228e+00
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-3.5410037765e+00 1.0898087083e+01 9.4486306228e+00
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-5.7294641181e+00 9.9237216169e+00 9.4486306228e+00
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-7.6675193708e+00 8.5156418730e+00 9.4486306228e+00
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-9.2704672156e+00 6.7353876960e+00 9.4486306228e+00
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-1.0468251136e+01 4.6607647404e+00 9.4486306228e+00
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-1.1208522224e+01 2.3824439895e+00 9.4486306228e+00
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-1.1458927079e+01 -1.0017712662e-06 9.4486306228e+00
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-1.1208521807e+01 -2.3824459492e+00 9.4486306228e+00
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-1.0468250321e+01 -4.6607665707e+00 9.4486306228e+00
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-9.2704660379e+00 -6.7353893169e+00 9.4486306228e+00
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-7.6675178818e+00 -8.5156432136e+00 9.4486306228e+00
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-5.7294623829e+00 -9.9237226187e+00 9.4486306228e+00
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-3.5410018710e+00 -1.0898087702e+01 9.4486306228e+00
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-1.1977825771e+00 -1.1396154031e+01 9.4486306228e+00
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1.1977855659e+00 -1.1396153717e+01 9.4486306228e+00
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3.5410047292e+00 -1.0898086773e+01 9.4486306228e+00
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5.7294649856e+00 -9.9237211160e+00 9.4486306228e+00
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7.6675201152e+00 -8.5156412027e+00 9.4486306228e+00
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9.2704678044e+00 -6.7353868855e+00 9.4486306228e+00
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1.0468251543e+01 -4.6607638252e+00 9.4486306228e+00
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1.1208522432e+01 -2.3824430096e+00 9.4486306228e+00
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</attrib>
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<attrib name="ionid" datatype="stringArray">
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C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C
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</attrib>
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</particleset>
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<particleset name="e" random="yes" randomsrc="ion0">
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<group name="u" size="90">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="90">
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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="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" cuspCorrection="yes" href="../C30-e180-ae.h5">
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<slaterdeterminant>
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<determinant id="updet" size="90" cuspInfo="./CuspCorrection/updet.cuspInfo.xml">
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<occupation mode="ground"/>
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<coefficient size="450" spindataset="0"/>
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</determinant>
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<determinant id="downdet" size="90" cuspInfo="./CuspCorrection/downdet.cuspInfo.xml">
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<occupation mode="ground"/>
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<coefficient size="450" spindataset="0"/>
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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 rcut="10" size="10" speciesA="u" speciesB="u">
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<coefficients id="uu" type="Array"> 0.4310005154 0.2998083406 0.2164487962 0.1518026648 0.1117922777 0.07898218192 0.05663572315 0.03723584367 0.02131129135 0.01132293093</coefficients>
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</correlation>
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<correlation rcut="10" size="10" speciesA="u" speciesB="d">
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<coefficients id="ud" type="Array"> 0.4983942585 0.3431656034 0.2155819718 0.1474313694 0.1003694869 0.06837347805 0.04532761942 0.02808081515 0.01410380492 0.006673967786</coefficients>
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</correlation>
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</jastrow>
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<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
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<correlation rcut="10" size="10" cusp="0" elementType="C">
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<coefficients id="eC" type="Array"> -2.035932466 -1.527779202 -1.070343784 -0.8301710699 -0.5753845696 -0.2552565862 -0.2386688121 -0.4071827305 -0.3472064101 -0.1288905931</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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</qmcsystem>
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<hamiltonian name="h0" type="generic" target="e">
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<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
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<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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<pairpot name="IonElec" type="coulomb" source="ion0" target="e"/>
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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"> 1 </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"> 1 </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"> 5 </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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