mirror of https://github.com/QMCPACK/qmcpack.git
110 lines
5.4 KiB
XML
110 lines
5.4 KiB
XML
<?xml version="1.0"?>
|
|
<simulation>
|
|
<project id="C12" series="0">
|
|
<parameter name="driver_version">legacy</parameter>
|
|
</project>
|
|
<qmcsystem>
|
|
<particleset name="ion0" size="12">
|
|
<group name="C">
|
|
<parameter name="charge">4</parameter>
|
|
<parameter name="valence">4</parameter>
|
|
<parameter name="atomicnumber">6</parameter>
|
|
</group>
|
|
<attrib name="position" datatype="posArray">
|
|
4.5835708317e+00 0.0000000000e+00 9.4486306228e+00
|
|
4.0166136633e+00 2.2081522251e+00 9.4486306228e+00
|
|
2.2917853002e+00 3.9694888471e+00 9.4486306228e+00
|
|
9.5990775753e-02 4.5825655850e+00 9.4486306228e+00
|
|
-2.2917856472e+00 3.9694886468e+00 9.4486306228e+00
|
|
-3.9206228924e+00 2.3744131286e+00 9.4486306228e+00
|
|
-4.5835708317e+00 -4.0070850853e-07 9.4486306228e+00
|
|
-4.0166134703e+00 -2.2081525763e+00 9.4486306228e+00
|
|
-2.2917849532e+00 -3.9694890475e+00 9.4486306228e+00
|
|
-9.5990375133e-02 -4.5825655934e+00 9.4486306228e+00
|
|
2.2917859942e+00 -3.9694884464e+00 9.4486306228e+00
|
|
3.9206231000e+00 -2.3744127858e+00 9.4486306228e+00
|
|
</attrib>
|
|
<attrib name="ionid" datatype="stringArray">
|
|
C C C C C C C C C C C C
|
|
</attrib>
|
|
</particleset>
|
|
<particleset name="e" random="yes" randomsrc="ion0">
|
|
<group name="u" size="24">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
<group name="d" size="24">
|
|
<parameter name="charge">-1</parameter>
|
|
</group>
|
|
</particleset>
|
|
<wavefunction name="psi0" target="e">
|
|
<determinantset type="MolecularOrbital" name="LCAOBSet" source="ion0" transform="yes" href="../C12-e48-pp.h5">
|
|
<slaterdeterminant>
|
|
<determinant id="updet" size="24">
|
|
<occupation mode="ground"/>
|
|
<coefficient size="168" spindataset="0"/>
|
|
</determinant>
|
|
<determinant id="downdet" size="24">
|
|
<occupation mode="ground"/>
|
|
<coefficient size="168" spindataset="0"/>
|
|
</determinant>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
|
<correlation rcut="10" size="10" speciesA="u" speciesB="u">
|
|
<coefficients id="uu" type="Array"> 0.5960977216 0.4091699625 0.2762008095 0.1861129698 0.127668012 0.08641047914 0.05623983734 0.03414390693 0.01839033676 0.007070507835</coefficients>
|
|
</correlation>
|
|
<correlation rcut="10" size="10" speciesA="u" speciesB="d">
|
|
<coefficients id="ud" type="Array"> 0.8056520603 0.4851370606 0.3080050011 0.2031207081 0.1373251 0.09271973221 0.06062527413 0.03701605243 0.01902122608 0.007332017275</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
|
|
<correlation rcut="10" size="10" cusp="0" elementType="C">
|
|
<coefficients id="eC" type="Array"> -1.53258614 -1.308217574 -0.9431882864 -0.7269540575 -0.5995613552 -0.3816567706 -0.2071335141 -0.1275241028 -0.08203336515 -0.03588329896</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
</wavefunction>
|
|
</qmcsystem>
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
<pairpot name="ElecElec" type="coulomb" source="e" target="e" physical="true"/>
|
|
<pairpot name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
|
<pairpot name="PseudoPot" type="pseudo" source="ion0" wavefunction="psi0" format="xml">
|
|
<pseudo elementType="C" href="../C.BFD.xml"/>
|
|
</pairpot>
|
|
</hamiltonian>
|
|
<qmc method="vmc" move="pbyp" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no" />
|
|
<parameter name="walkers"> 1 </parameter>
|
|
<parameter name="warmupSteps"> 5 </parameter>
|
|
<parameter name="substeps"> 5 </parameter>
|
|
<parameter name="steps"> 1 </parameter>
|
|
<parameter name="blocks"> 2 </parameter>
|
|
<parameter name="timestep"> 1.0 </parameter>
|
|
<parameter name="usedrift"> no </parameter>
|
|
<parameter name="blocks_between_recompute"> 2 </parameter>
|
|
</qmc>
|
|
<qmc method="vmc" move="pbyp" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no" />
|
|
<parameter name="walkers"> 1 </parameter>
|
|
<parameter name="warmupSteps"> 5 </parameter>
|
|
<parameter name="substeps"> 5 </parameter>
|
|
<parameter name="steps"> 1 </parameter>
|
|
<parameter name="blocks"> 2 </parameter>
|
|
<parameter name="timestep"> 1.0 </parameter>
|
|
<parameter name="usedrift"> yes </parameter>
|
|
<parameter name="blocks_between_recompute"> 2 </parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
|
|
<estimator name="LocalEnergy" hdf5="no" />
|
|
<parameter name="walkers"> 1 </parameter>
|
|
<!--parameter name="targetwalkers"> 32000 </parameter-->
|
|
<!--parameter name="max_walkers"> 0 </parameter-->
|
|
<parameter name="debug_disable_branching"> yes </parameter>
|
|
<parameter name="warmupSteps"> 250 </parameter>
|
|
<parameter name="timestep"> 0.001 </parameter>
|
|
<parameter name="steps"> 5 </parameter>
|
|
<parameter name="blocks"> 5 </parameter>
|
|
<parameter name="nonlocalmoves"> yes </parameter>
|
|
<parameter name="blocks_between_recompute"> 5 </parameter>
|
|
</qmc>
|
|
</simulation>
|