mirror of https://github.com/QMCPACK/qmcpack.git
93 lines
4.6 KiB
XML
93 lines
4.6 KiB
XML
<?xml version="1.0"?>
|
|
<simulation>
|
|
<project id="dat-h5_pbyp" 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">
|
|
3.77945227 0.00000000 0.00000000
|
|
-0.00000000 3.77945227 0.00000000
|
|
-0.00000000 -0.00000000 3.77945227
|
|
</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="H" size="2" mass="1837.36221934">
|
|
<parameter name="charge" > 1 </parameter>
|
|
<parameter name="valence" > 1 </parameter>
|
|
<parameter name="atomicnumber" > 1 </parameter>
|
|
<parameter name="mass" > 1837.36221934 </parameter>
|
|
<attrib name="position" datatype="posArray" condition="0">
|
|
0.00000000 0.00000000 0.00000000
|
|
1.88972614 1.88972614 1.88972614
|
|
</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="H" size="8" cusp="1.0">
|
|
<coefficients id="eH" type="Array">
|
|
0.00206602038 -0.002841926986 0.0036266191 -0.001913930279 8.457152991e-06
|
|
0.0007380321824 3.635172529e-05 0.0001299635851
|
|
</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">
|
|
0.5954603818 0.5062051797 0.3746940461 0.2521010502 0.1440163317 0.07796688253
|
|
0.03804420551 0.01449320872
|
|
</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="coulomb" name="ElecIon" source="ion0" target="e"/>
|
|
<estimator type="sk" name="sk" hdf5="no"/>
|
|
<estimator type="sk" name="h5sk" hdf5="yes"/>
|
|
</hamiltonian>
|
|
</qmcsystem>
|
|
<qmc method="vmc" move="pbyp">
|
|
<parameter name="walkers" > 64 </parameter>
|
|
<parameter name="blocks" > 16 </parameter>
|
|
<parameter name="steps" > 2 </parameter>
|
|
<parameter name="subSteps" > 2 </parameter>
|
|
<parameter name="timestep" > 2.0 </parameter>
|
|
<parameter name="warmupSteps" > 16 </parameter>
|
|
</qmc>
|
|
|
|
<qmc method="dmc" move="pbyp">
|
|
<parameter name="targetwalkers" > 64 </parameter>
|
|
<parameter name="blocks" > 16 </parameter>
|
|
<parameter name="steps" > 1 </parameter>
|
|
<parameter name="timestep" > 2.0 </parameter>
|
|
<parameter name="warmupSteps" > 0 </parameter>
|
|
</qmc>
|
|
</simulation>
|