mirror of https://github.com/QMCPACK/qmcpack.git
153 lines
8.5 KiB
XML
153 lines
8.5 KiB
XML
<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="NiO-fcc-S4-dmc" series="1">
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<application class="serial" name="qmcapp" role="molecu" version="0.2">
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DMC for NiO-fcc-S4-tw0
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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="49154" />
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<qmcsystem>
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<simulationcell>
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<parameter name="lattice">
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3.94055 3.94055 7.8811
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3.94055 3.94055 -7.8811
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-7.8811 7.8811 0
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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="16">
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<group name="O">
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<parameter name="charge">6.000000</parameter>
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<parameter name="valence">6.000000</parameter>
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<parameter name="atomicnumber">8.000000</parameter>
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</group>
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<group name="Ni">
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<parameter name="charge">18</parameter>
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<parameter name="valence">18</parameter>
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<parameter name="atomicnumber">28</parameter>
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</group>
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<attrib condition="1" datatype="posArray" name="position">
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0.75 0.25 0
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0.75 0.25 0.5
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0.75 0.75 0.25
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0.75 0.75 0.75
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0.25 0.75 0
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0.25 0.25 0.25
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0.25 0.75 0.5
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0.25 0.25 0.75
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0 0 0
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0 0 0.5
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0 0.5 0.25
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0 0.5 0.75
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0.5 0.5 0
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0.5 0 0.25
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0.5 0.5 0.5
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0.5 0 0.75
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</attrib>
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<attrib datatype="stringArray" name="ionid">
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O O O O O O O O
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Ni Ni Ni Ni Ni Ni Ni Ni
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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="96">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="96">
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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 gpu="yes" href="${H5_DIR}/NiO-fcc-supertwist111-supershift000-S4.h5" meshfactor="0.9" precision="float" source="i" tilematrix="1 0 0 0 1 1 0 2 -2" twist="0 0 0" twistnum="-1" type="einspline">
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<slaterdeterminant>
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<determinant id="updet" ref="updet" size="96">
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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" ref="downdet" size="96">
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<occupation mode="ground" spindataset="1">
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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 function="Bspline" name="J2" print="yes" type="Two-Body">
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<correlation rcut="4.826168" size="10" speciesA="u" speciesB="u">
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<coefficients id="uu" type="Array"> 0.2965208131 0.2097591628 0.140331259 0.09342771745 0.06246248382 0.04044967302 0.0255199544 0.01523954764 0.007905568455 0.003484859728</coefficients>
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</correlation>
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<correlation rcut="4.826168" size="10" speciesA="u" speciesB="d">
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<coefficients id="ud" type="Array"> 0.4355145674 0.2706337552 0.167415407 0.1015701696 0.06338616238 0.0407675587 0.02581409998 0.01544555251 0.008008267648 0.003563625292</coefficients>
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</correlation>
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</jastrow>
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<jastrow function="Bspline" name="J1" print="yes" source="i" type="One-Body">
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<correlation cusp="0.0" elementType="O" rcut="4.826168" size="10">
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<coefficients id="O" type="Array"> -1.209143486 -1.128190101 -1.043822166 -0.8142707568 -0.507002312 -0.2423086853 -0.1867771134 -0.1047300533 -0.04441787554 -0.00846519938</coefficients>
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</correlation>
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<correlation cusp="0.0" elementType="Ni" rcut="4.826168" size="10">
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<coefficients id="Ni" type="Array"> -3.317024918 -3.316418238 -2.699284285 -1.698506212 -0.6972099876 0.01926504371 0.04062788972 0.0515325866 0.02128677929 0.005196262945</coefficients>
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</correlation>
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</jastrow>
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<jastrow function="polynomial" name="J3" print="yes" source="i" type="eeI">
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<correlation esize="3" especies="u" isize="3" ispecies="Ni" rcut="4.826168">
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<coefficients id="uuNi" optimize="yes" type="Array"> -0.00331729123 0.002363022944 0.01644391669 0.0007355826263 -0.002932395658 0.0007073243708 0.01019526171 0.00254600231 0.01682411885 -0.00329406151 0.003235430844 -0.02455293031 -0.002641570171 -0.007177512681 -0.003077024363 0.00133977727 0.01920922722 -0.03463195999 0.04820394261 -0.009153267861 -0.001026759893 -0.006797559009 0.002265481987 0.00165891702 0.001542229677 -0.0008718716364</coefficients>
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</correlation>
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<correlation esize="3" especies1="u" especies2="d" isize="3" ispecies="Ni" rcut="4.826168">
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<coefficients id="udNi" optimize="yes" type="Array"> -0.006826245834 0.00337215094 0.03261762555 0.002962378981 -0.004508915626 -1.916282021e-05 0.02250321168 -0.006159697369 0.03159375486 -0.007178813595 0.008497556298 -0.03839979313 -0.007941513267 -0.01225601252 -0.003133572765 0.002298170371 0.03313138686 -0.05492854236 0.07102832263 -0.008394265992 -0.006738865792 -0.008370135721 0.00183906416 0.008729237385 -0.0008473301191 -0.0001784670682</coefficients>
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</correlation>
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<correlation esize="3" especies="u" isize="3" ispecies="O" rcut="4.826168">
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<coefficients id="uuO" optimize="yes" type="Array"> -0.003583168707 -0.001629467003 0.02117539477 0.005287487771 -0.001286540325 0.001266290522 0.005393985878 0.001356956346 0.03026239542 -0.0004024122266 0.01061558546 -0.0514768468 -0.008396088321 -0.01445630942 0.001024071214 0.001864047614 0.02500422777 -0.06327854449 0.1018819161 -0.01029357715 0.001322218968 -0.02265001673 0.0044376118 0.003799847109 0.006640694027 -0.002107772215</coefficients>
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</correlation>
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<correlation esize="3" especies1="u" especies2="d" isize="3" ispecies="O" rcut="4.826168">
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<coefficients id="udO" optimize="yes" type="Array"> -0.009928075459 0.002572999847 0.04265081915 0.004666098825 -0.01077469545 0.001234996078 0.03030921409 -0.02102430593 0.07087239367 -0.0103181658 0.006225349924 -0.05261058568 -0.03645223966 0.002069579324 0.019334789 0.003591628711 0.03885077263 -0.02582758386 0.07951470905 0.01691122682 -0.02223501575 -0.02160314702 0.0002104951579 0.02201820688 0.002140335627 -0.0007675931742</coefficients>
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</correlation>
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</jastrow>
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</wavefunction>
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<hamiltonian name="h0" target="e" type="generic">
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<pairpot format="xml" name="PseudoPot" source="i" type="pseudo" wavefunction="psi0">
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<pseudo elementType="Ni" href="${PP_DIR}/Ni.opt.xml" />
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<pseudo elementType="O" href="${PP_DIR}/O.xml" />
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</pairpot>
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<constant name="IonIon" source="i" target="i" type="coulomb" />
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<pairpot name="ElecElec" physical="true" source="e" target="e" type="coulomb" />
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</hamiltonian>
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<qmc gpu="yes" method="vmc" move="pbyp">
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<estimator hdf5="no" name="LocalEnergy" />
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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 gpu="yes" method="vmc" move="pbyp">
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<estimator hdf5="no" name="LocalEnergy" />
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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 checkpoint="-1" gpu="yes" method="dmc" move="pbyp">
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<estimator hdf5="no" name="LocalEnergy" />
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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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