mirror of https://github.com/QMCPACK/qmcpack.git
107 lines
4.3 KiB
XML
107 lines
4.3 KiB
XML
<?xml version="1.0"?>
|
|
<simulation>
|
|
<project id="Li2.STO.short" series="0">
|
|
<application name="qmcapp" role="molecu" class="serial" version="0.2">
|
|
QMC of Li2 molecule using Slater-type Orbitals by Clementi-Rottie.
|
|
The spin configuration is (3,3).
|
|
See Umrigar, Nightingale, Runge J. Chem. Phys 99 2865 (1993).
|
|
DOI: http://dx.doi.org/10.1063/1.465195
|
|
Reference VMC energy: -14.9472(2) Ha
|
|
Reference DMC energy: -14.9890(2) Ha (t=0 extrapolated)
|
|
</application>
|
|
<parameter name="driver_version">legacy</parameter>
|
|
</project>
|
|
<random parallel="true" seed="-1"/>
|
|
<particleset name="e">
|
|
<group name="u" size="3">
|
|
<parameter name="charge">-1</parameter>
|
|
<attrib name="position" datatype="posArray">
|
|
-0.287873 0.0225571 -2.70912
|
|
-0.188958 -0.102834 2.68775
|
|
-3.28186 1.03968 -0.0131958
|
|
</attrib>
|
|
</group>
|
|
<group name="d" size="3">
|
|
<parameter name="charge">-1</parameter>
|
|
<attrib name="position" datatype="posArray">
|
|
-1.08389 1.9679 -0.0128914
|
|
0.280143 0.421596 2.84353
|
|
0.236317 0.509483 -2.44384
|
|
</attrib>
|
|
</group>
|
|
</particleset>
|
|
<particleset name="ion0" size="2">
|
|
<group name="Li">
|
|
<parameter name="charge">3</parameter>
|
|
</group>
|
|
<attrib name="position" datatype="posArray">
|
|
0.0 0.0 -2.5255
|
|
0.0 0.0 2.5255
|
|
</attrib>
|
|
</particleset>
|
|
<wavefunction name="psi0" target="e">
|
|
<jastrow name="Jee" type="Two-Body" function="pade">
|
|
<correlation speciesA="u" speciesB="u">
|
|
<var id="juu_b" name="B">0.821683</var>
|
|
</correlation>
|
|
<correlation speciesA="u" speciesB="d">
|
|
<var id="jud_b" name="B">0.821683</var>
|
|
</correlation>
|
|
</jastrow>
|
|
<sposet_collection type="MO" key="STO" transform="no" source="ion0">
|
|
<sposet name="spo-up" spin="1" size="3">
|
|
<coefficient id="updetC" type="Array" size="3">
|
|
0.606630 1.0 0.0 0.061592 0.606630 1.0 0.0 -0.061592
|
|
0.603086 1.0 0.0 2.946e-3 -0.603086 -1.0 0.0 2.946e-3
|
|
0.104957 0.0 1.0 0.305729 0.104957 0.0 1.0 -0.305729
|
|
</coefficient>
|
|
</sposet>
|
|
<sposet name="spo-dn" spin="-1" size="3">
|
|
<coefficient id="downdetC" type="Array" size="3">
|
|
0.606630 1.0 0.0 0.061592 0.606630 1.0 0.0 -0.061592
|
|
0.603086 1.0 0.0 2.946e-3 -0.603086 -1.0 0.0 2.946e-3
|
|
0.104957 0.0 1.0 0.305729 0.104957 0.0 1.0 -0.305729
|
|
</coefficient>
|
|
</sposet>
|
|
<basisset>
|
|
<atomicBasisSet type="STO" elementType="Li" normalized="no" expandYlm="no">
|
|
<basisGroup rid="R0" n="1" l="0" m="0" type="Slater"><radfunc exponent="3.579103" node="1"/></basisGroup>
|
|
<basisGroup rid="R1" n="1" l="0" m="0" type="Slater"><radfunc exponent="2.338523" node="1"/></basisGroup>
|
|
<basisGroup rid="R2" n="2" l="0" m="0" type="Slater"><radfunc exponent="0.707563" node="2"/></basisGroup>
|
|
<basisGroup rid="R3" n="2" l="1" m="0" type="Slater"><radfunc exponent="0.532615" node="2"/></basisGroup>
|
|
</atomicBasisSet>
|
|
</basisset>
|
|
</sposet_collection>
|
|
<determinantset>
|
|
<slaterdeterminant>
|
|
<determinant sposet="spo-up"/>
|
|
<determinant sposet="spo-dn"/>
|
|
</slaterdeterminant>
|
|
</determinantset>
|
|
</wavefunction>
|
|
<hamiltonian name="h0" type="generic" target="e">
|
|
<pairpot name="ElecElec" type="coulomb" source="e" target="e"/>
|
|
<pairpot name="Coulomb" type="coulomb" source="ion0" target="e"/>
|
|
<constant name="IonIon" type="coulomb" source="ion0" target="ion0"/>
|
|
</hamiltonian>
|
|
<qmc method="vmc" target="e">
|
|
<parameter name="blocks">800</parameter>
|
|
<parameter name="steps">900</parameter>
|
|
<parameter name="samples">1600</parameter>
|
|
<parameter name="warmupsteps">1000</parameter>
|
|
<parameter name="timestep">0.20</parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp" target="e">
|
|
<parameter name="blocks">20</parameter>
|
|
<parameter name="steps">40</parameter>
|
|
<parameter name="warmupsteps">20</parameter>
|
|
<parameter name="timestep">0.04</parameter>
|
|
</qmc>
|
|
<qmc method="dmc" move="pbyp" target="e">
|
|
<parameter name="blocks">800</parameter>
|
|
<parameter name="steps">15</parameter>
|
|
<parameter name="warmupsteps">600</parameter>
|
|
<parameter name="timestep">0.01</parameter>
|
|
</qmc>
|
|
</simulation>
|