mirror of https://github.com/QMCPACK/qmcpack.git
85 lines
4.1 KiB
XML
85 lines
4.1 KiB
XML
<?xml version="1.0"?>
|
|
<simulation>
|
|
<project id="qmc_short" series="0">
|
|
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
|
|
<parameter name="driver_version">legacy</parameter>
|
|
</project>
|
|
<qmcsystem>
|
|
<simulationcell>
|
|
<parameter name="lattice" units="bohr">
|
|
4.32747284 0.00000000 0.00000000
|
|
-2.16373642 3.74770142 0.00000000
|
|
-0.00000000 0.00000000 6.78114995
|
|
</parameter>
|
|
<parameter name="bconds">
|
|
p p p
|
|
</parameter>
|
|
<parameter name="LR_dim_cutoff" > 15 </parameter>
|
|
</simulationcell>
|
|
<particleset name="e" random="yes">
|
|
<group name="u" size="1" mass="1.0">
|
|
<parameter name="charge" > -1 </parameter>
|
|
<parameter name="mass" > 1.0 </parameter>
|
|
</group>
|
|
<group name="d" size="1" mass="1.0">
|
|
<parameter name="charge" > -1 </parameter>
|
|
<parameter name="mass" > 1.0 </parameter>
|
|
</group>
|
|
</particleset>
|
|
<particleset name="ion0">
|
|
<group name="Be" size="1" mass="16428.2356024">
|
|
<parameter name="charge" > 2 </parameter>
|
|
<parameter name="valence" > 2 </parameter>
|
|
<parameter name="atomicnumber" > 4 </parameter>
|
|
<parameter name="mass" > 16428.2356024 </parameter>
|
|
<attrib name="position" datatype="posArray" condition="0">
|
|
0.00000000 0.00000000 0.00000000
|
|
</attrib>
|
|
</group>
|
|
</particleset>
|
|
<wavefunction name="psi0" target="e">
|
|
<sposet_collection type="bspline" href="pwscf.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" meshfactor="1.0" precision="float">
|
|
<sposet type="bspline" name="spo_ud" size="1" spindataset="0"/>
|
|
</sposet_collection>
|
|
<determinantset>
|
|
<slaterdeterminant>
|
|
<determinant sposet="spo_ud"/>
|
|
<determinant sposet="spo_ud"/>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
|
|
<correlation elementType="Be" size="8" cusp="0.0">
|
|
<coefficients id="eBe" type="Array">
|
|
-0.001434689088 0.001607983777 7.495274407e-05 0.0007666618264 -0.0006881806446
|
|
0.001524876639 0.004291034415 0.001270304871
|
|
</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
<jastrow type="Two-Body" name="J2" function="bspline" print="yes">
|
|
<correlation speciesA="u" speciesB="d" size="8">
|
|
<coefficients id="ud" type="Array">
|
|
0.7182983331 0.6061682338 0.4584182023 0.3015362926 0.1758671343 0.09837068208
|
|
0.0454628154 0.01749071016
|
|
</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
</wavefunction>
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
|
|
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
|
|
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
|
|
<pseudo elementType="Be" href="Be.BFD.xml"/>
|
|
</pairpot>
|
|
<estimator type="flux" name="Flux"/>
|
|
</hamiltonian>
|
|
</qmcsystem>
|
|
<qmc method="vmc" move="pbyp">
|
|
<parameter name="walkers" > 16 </parameter>
|
|
<parameter name="blocks" > 1000 </parameter>
|
|
<parameter name="steps" > 26.0 </parameter>
|
|
<parameter name="subSteps" > 2 </parameter>
|
|
<parameter name="timestep" > 0.3 </parameter>
|
|
<parameter name="warmupSteps" > 100 </parameter>
|
|
</qmc>
|
|
</simulation>
|