mirror of https://github.com/QMCPACK/qmcpack.git
163 lines
6.6 KiB
XML
163 lines
6.6 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="Li2.STO.textrap" series="0">
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<application name="qmcapp" role="molecu" class="serial" version="0.2">
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QMC of Li2 molecule using Slater-type Orbitals by Clementi-Rottie.
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The spin configuration is (3,3).
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See Umrigar, Nightingale, Runge J. Chem. Phys 99 2865 (1993).
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DOI: http://dx.doi.org/10.1063/1.465195
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Reference VMC energy: -14.9472(2) Ha
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Reference DMC energy: -14.9890(2) Ha (t=0 extrapolated)
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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 parallel="true" seed="-1"/>
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<particleset name="e">
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<group name="u" size="3">
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<parameter name="charge">-1</parameter>
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<attrib name="position" datatype="posArray">
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-0.287873 0.0225571 -2.70912
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-0.188958 -0.102834 2.68775
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-3.28186 1.03968 -0.0131958
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</attrib>
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</group>
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<group name="d" size="3">
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<parameter name="charge">-1</parameter>
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<attrib name="position" datatype="posArray">
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-1.08389 1.9679 -0.0128914
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0.280143 0.421596 2.84353
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0.236317 0.509483 -2.44384
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</attrib>
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</group>
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</particleset>
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<particleset name="ion0" size="2">
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<group name="Li">
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<parameter name="charge">3</parameter>
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</group>
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<attrib name="position" datatype="posArray">
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0.0 0.0 -2.5255
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0.0 0.0 2.5255
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</attrib>
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</particleset>
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<wavefunction name="psi0" target="e">
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<jastrow name="Jee" type="Two-Body" function="pade">
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<correlation speciesA="u" speciesB="u">
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<var id="juu_b" name="B">0.821683</var>
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</correlation>
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<correlation speciesA="u" speciesB="d">
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<var id="jud_b" name="B">0.821683</var>
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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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<basisset>
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<atomicBasisSet type="STO" elementType="Li" normalized="no" expandYlm="no">
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<basisGroup rid="R0" n="1" l="0" m="0" type="Slater"><radfunc exponent="3.579103" node="1"/></basisGroup>
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<basisGroup rid="R1" n="1" l="0" m="0" type="Slater"><radfunc exponent="2.338523" node="1"/></basisGroup>
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<basisGroup rid="R2" n="2" l="0" m="0" type="Slater"><radfunc exponent="0.707563" node="2"/></basisGroup>
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<basisGroup rid="R3" n="2" l="1" m="0" type="Slater"><radfunc exponent="0.532615" node="2"/></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="3">
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<coefficient id="updetC" type="Array" size="3">
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0.606630 1.0 0.0 0.061592 0.606630 1.0 0.0 -0.061592
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0.603086 1.0 0.0 2.946e-3 -0.603086 -1.0 0.0 2.946e-3
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0.104957 0.0 1.0 0.305729 0.104957 0.0 1.0 -0.305729
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</coefficient>
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</determinant>
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<determinant id="downdet" spin="-1" size="3">
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<coefficient id="downdetC" type="Array" size="3">
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0.606630 1.0 0.0 0.061592 0.606630 1.0 0.0 -0.061592
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0.603086 1.0 0.0 2.946e-3 -0.603086 -1.0 0.0 2.946e-3
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0.104957 0.0 1.0 0.305729 0.104957 0.0 1.0 -0.305729
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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 name="h0" type="generic" target="e">
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<pairpot name="ElecElec" type="coulomb" source="e" target="e"/>
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<pairpot name="Coulomb" type="coulomb" source="ion0" target="e"/>
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<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
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</hamiltonian>
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<qmc method="vmc" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">100</parameter>
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<parameter name="samples">1600</parameter>
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<parameter name="warmupsteps">1000</parameter>
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<parameter name="timestep">0.20</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">200</parameter>
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<parameter name="warmupsteps">16</parameter>
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<parameter name="timestep">0.25</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">200</parameter>
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<parameter name="warmupsteps">16</parameter>
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<parameter name="timestep">0.225</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">200</parameter>
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<parameter name="warmupsteps">16</parameter>
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<parameter name="timestep">0.2</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">200</parameter>
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<parameter name="warmupsteps">16</parameter>
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<parameter name="timestep">0.175</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">200</parameter>
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<parameter name="warmupsteps">16</parameter>
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<parameter name="timestep">0.15</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">200</parameter>
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<parameter name="warmupsteps">16</parameter>
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<parameter name="timestep">0.125</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">200</parameter>
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<parameter name="warmupsteps">16</parameter>
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<parameter name="timestep">0.1</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">200</parameter>
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<parameter name="warmupsteps">16</parameter>
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<parameter name="timestep">0.075</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">200</parameter>
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<parameter name="warmupsteps">16</parameter>
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<parameter name="timestep">0.05</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">400</parameter>
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<parameter name="warmupsteps">32</parameter>
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<parameter name="timestep">0.025</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">800</parameter>
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<parameter name="warmupsteps">64</parameter>
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<parameter name="timestep">0.01</parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" target="e">
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<parameter name="blocks">800</parameter>
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<parameter name="steps">2400</parameter>
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<parameter name="warmupsteps">64</parameter>
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<parameter name="timestep">0.005</parameter>
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</qmc>
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</simulation>
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