mirror of https://github.com/QMCPACK/qmcpack.git
101 lines
3.4 KiB
XML
101 lines
3.4 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="He_param_grad_legacy_driver" series="0">
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<parameter name="driver_version">legacy</parameter>
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</project>
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<!-- Location of atoms -->
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<particleset name="ion0" size="1">
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<group name="He">
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<parameter name="charge">2</parameter>
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</group>
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<attrib name="position" datatype="posArray">
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0.0 0.0 0.0
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</attrib>
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</particleset>
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<!-- Randomly create electrons around the atomic position -->
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<particleset name="e" random="yes" randomsrc="ion0">
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<group name="u" size="1">
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<parameter name="charge">-1</parameter>
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</group>
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<group name="d" size="1">
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<parameter name="charge">-1</parameter>
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</group>
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</particleset>
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<!-- Trial wavefunction - use Slater determinant multiplied by a Jastrow factor -->
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<wavefunction name="psi0" target="e">
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<!-- Electron-electron Jastrow using B-splines -->
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<!-- For two electron system, only have up-down interaction -->
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<jastrow name="Jee" type="Two-Body" function="Bspline">
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<!-- 'rcut' is the cutoff (in atomic units) beyond which the jastrow factor is zero -->
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<!-- 'size' is the number of knots in the spline inside the interval [0, rcut].
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This should match the number of coefficients in the array -->
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<correlation rcut="10" size="4" speciesA="u" speciesB="d">
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<coefficients id="jud" type="Array">0.0 0.0 0.0 0.0</coefficients>
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</correlation>
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</jastrow>
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<determinantset type="MO" key="STO" transform="no" source="ion0">
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<!-- Use a single Slater Type Orbital (STO) for the basis. Cusp condition is correct. -->
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<basisset>
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<atomicBasisSet type="STO" elementType="He">
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<basisGroup rid="R0" n="1" l="0" m="0" type="Slater">
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<radfunc exponent="2.0"/>
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</basisGroup>
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</atomicBasisSet>
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</basisset>
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<slaterdeterminant>
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<determinant id="updet" spin="1" size="1">
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<coefficient id="updetC" type="Array" size="1">
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1.0
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</coefficient>
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</determinant>
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<determinant id="downdet" spin="-1" size="1">
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<coefficient id="downdetC" type="Array" size="1">
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1.0
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</coefficient>
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</determinant>
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</slaterdeterminant>
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</determinantset>
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</wavefunction>
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<!-- Hamiltonian - the energy of interactions between particles -->
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<hamiltonian name="h0" type="generic" target="e">
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<!-- Electon-electron -->
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<pairpot name="ElecElec" type="coulomb" source="e" target="e"/>
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<!-- Electon-ion -->
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<pairpot name="Coulomb" type="coulomb" source="ion0" target="e"/>
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<!-- Ion-ion (not needed for a single atom) -->
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<!--<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>-->
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</hamiltonian>
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<!-- QMC method(s) to run -->
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<loop max="10">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<optimize method="gradient_test">
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<parameter name="output_param_file">yes</parameter>
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</optimize>
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<parameter name="blocks"> 100 </parameter>
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<parameter name="warmupsteps"> 25 </parameter>
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<parameter name="steps"> 10 </parameter>
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<parameter name="substeps"> 20 </parameter>
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<parameter name="timestep"> 0.5 </parameter>
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<parameter name="samples"> 16000 </parameter>
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<cost name="energy"> 1.0 </cost>
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<cost name="reweightedvariance"> 0.00 </cost>
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</qmc>
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</loop>
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</simulation>
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