mirror of https://github.com/QMCPACK/qmcpack.git
2099 lines
175 KiB
XML
2099 lines
175 KiB
XML
<?xml version="1.0"?>
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<simulation>
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<project id="He" series="0"/>
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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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<!-- Use a single Slater Type Orbital (STO) for the basis. Cusp condition is correct. -->
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<!-- Electron-electron Jastrow of Pade form -->
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<!-- For two electron system, only have up-down interaction -->
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<wavefunction id="psi0" target="e">
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<determinantset name="LCAOBSet" type="MolecularOrbital" transform="yes" source="ion0">
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<basisset name="LCAOBSet">
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<atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="He" normalized="no">
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<grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
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<!-- Possible substitution He00 by a Slater-type orbital
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<basisGroup rid="He00" n="0" l="0" type="Slater">
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<radfunc exponent="6.08135" contraction="1.0"/>
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</basisGroup>
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-->
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<basisGroup rid="He00" n="0" l="0" type="Gaussian">
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<radfunc exponent="1.145000000000e+03" contraction="5.261338163000e-03"/>
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<radfunc exponent="1.717000000000e+02" contraction="4.061049595800e-02"/>
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<radfunc exponent="3.907000000000e+01" contraction="2.088560728600e-01"/>
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<radfunc exponent="1.104000000000e+01" contraction="8.143496277110e-01"/>
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</basisGroup>
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<basisGroup rid="He10" n="1" l="0" type="Gaussian">
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<radfunc exponent="3.566000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He20" n="2" l="0" type="Gaussian">
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<radfunc exponent="1.240000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He30" n="3" l="0" type="Gaussian">
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<radfunc exponent="4.473000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He40" n="4" l="0" type="Gaussian">
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<radfunc exponent="1.640000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He51" n="5" l="1" type="Gaussian">
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<radfunc exponent="1.015300000000e+01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He61" n="6" l="1" type="Gaussian">
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<radfunc exponent="3.627000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He71" n="7" l="1" type="Gaussian">
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<radfunc exponent="1.296000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He81" n="8" l="1" type="Gaussian">
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<radfunc exponent="4.630000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He92" n="9" l="2" type="Gaussian">
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<radfunc exponent="7.666000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He102" n="10" l="2" type="Gaussian">
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<radfunc exponent="2.647000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He112" n="11" l="2" type="Gaussian">
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<radfunc exponent="9.140000000000e-01" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He123" n="12" l="3" type="Gaussian">
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<radfunc exponent="5.411000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He133" n="13" l="3" type="Gaussian">
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<radfunc exponent="1.707000000000e+00" contraction="1.000000000000e+00"/>
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</basisGroup>
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<basisGroup rid="He144" n="14" l="4" type="Gaussian">
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<radfunc exponent="3.430000000000e+00" contraction="1.000000000000e+00"/>
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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" size="1">
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<occupation mode="ground"/>
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<coefficient size="55" id="updetC">
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6.82320000000000e-02 1.62093000000000e-01 3.32195000000000e-01 4.19618000000000e-01
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|
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|
|
-0.00000000000000e+00 -0.00000000000000e+00
|
|
</coefficient>
|
|
</determinant>
|
|
<determinant id="downdet" size="1">
|
|
<occupation mode="ground"/>
|
|
<coefficient size="55" id="downdetC">
|
|
6.82320000000000e-02 1.62093000000000e-01 3.32195000000000e-01 4.19618000000000e-01
|
|
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0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00
|
|
0.00000000000000e+00 0.00000000000000e+00 -1.77622100000000e+00 2.61982400000000e+00
|
|
-2.08436400000000e+00 1.11415800000000e+00 -3.46828000000000e-01 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -1.67074900000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 1.73085500000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -9.23591000000000e-01 -0.00000000000000e+00 -0.00000000000000e+00
|
|
2.98333000000000e-01 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -1.67074900000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 1.73085500000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -9.23591000000000e-01 -0.00000000000000e+00 -0.00000000000000e+00
|
|
2.98333000000000e-01 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -1.67074900000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 1.73085500000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-9.23591000000000e-01 -0.00000000000000e+00 -0.00000000000000e+00 2.98333000000000e-01
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00 -0.00000000000000e+00
|
|
-0.00000000000000e+00 -0.00000000000000e+00
|
|
</coefficient>
|
|
</determinant>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
<jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
|
|
<correlation rcut="10" size="10" speciesA="u" speciesB="d">
|
|
<coefficients id="ud" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
<!-- The Hartee-Fock orbitals include electron-electron correlation in an
|
|
average way. Since we are explicitly adding the e-e correlation term
|
|
above, the orbitals need to be adjusted to compensate. This is done
|
|
with a one-body, or electron-ion, Jastrow -->
|
|
<jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
|
|
<correlation rcut="10" size="10" cusp="0" elementType="He">
|
|
<coefficients id="eHe" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
|
|
</correlation>
|
|
</jastrow>
|
|
</wavefunction>
|
|
|
|
|
|
<!-- Hamiltonian - the energy of interactions between particles -->
|
|
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
<!-- Electon-electron -->
|
|
<pairpot name="ElecElec" type="coulomb" source="e" target="e"/>
|
|
<!-- Electon-ion -->
|
|
<pairpot name="Coulomb" type="coulomb" source="ion0" target="e"/>
|
|
<!-- Ion-ion (not needed for a single atom) -->
|
|
<!--<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>-->
|
|
</hamiltonian>
|
|
|
|
<!-- QMC method(s) to run -->
|
|
|
|
<!-- The parameters to be optimized are the B-spline coefficients for the
|
|
e-e (2-body) Jastrow and the e-n (1-body) Jastrow -->
|
|
<!--
|
|
<loop max="10">
|
|
<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
|
|
<parameter name="blocks"> 100 </parameter>
|
|
<parameter name="warmupsteps"> 25 </parameter>
|
|
<parameter name="steps"> 1 </parameter>
|
|
<parameter name="substeps"> 20 </parameter>
|
|
<parameter name="timestep"> 0.5 </parameter>
|
|
<parameter name="samples"> 51200 </parameter>
|
|
<cost name="energy"> 0.95 </cost>
|
|
<cost name="unreweightedvariance"> 0.0 </cost>
|
|
<cost name="reweightedvariance"> 0.05 </cost>
|
|
<parameter name="useDrift"> yes </parameter>
|
|
<parameter name="bigchange">10.0</parameter>
|
|
<estimator name="LocalEnergy" hdf5="no"/>
|
|
<parameter name="usebuffer"> yes </parameter>
|
|
<parameter name="nonlocalpp"> yes </parameter>
|
|
<parameter name="MinMethod">quartic</parameter>
|
|
<parameter name="exp0">-6</parameter>
|
|
<parameter name="alloweddifference"> 1.0e-5 </parameter>
|
|
<parameter name="stepsize"> 0.15 </parameter>
|
|
<parameter name="nstabilizers"> 1 </parameter>
|
|
</qmc>
|
|
</loop>
|
|
-->
|
|
|
|
|
|
<qmc method="vmc" target="e">
|
|
<parameter name="blocks">2000</parameter>
|
|
<parameter name="steps">100</parameter>
|
|
<parameter name="warmupsteps">100</parameter>
|
|
<parameter name="timestep">0.1</parameter>
|
|
</qmc>
|
|
|
|
</simulation>
|