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labs: updated qmc input files for basics lab 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6914 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jaron Krogel 2016-05-17 17:20:39 +00:00
parent f0adfabb11
commit 9ebdf46f37
2 changed files with 57 additions and 201 deletions
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52
labs/lab2_qmc_basics/oxygen_atom/O.q0.dmc.in.xml
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@ -3,51 +3,19 @@
<project id="O_q0_dmc" series="0">
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
</project>
<qmcsystem>
<simulationcell>
<parameter name="lattice" units="bohr">
28.34589199 0.00000000 0.00000000
0.00000000 28.34589483 0.00000000
0.00000000 0.00000000 28.34589766
</parameter>
<parameter name="bconds">
n n n
</parameter>
</simulationcell>
<particleset name="e" random="yes" randomsrc="ion0">
<group name="u" size="4">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
<group name="d" size="2">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
</particleset>
<particleset name="ion0">
<group name="O" size="1">
<parameter name="charge" > 6 </parameter>
<parameter name="valence" > 6 </parameter>
<parameter name="atomicnumber" > 8 </parameter>
<parameter name="mass" > 29164.3928678 </parameter>
<attrib name="position" datatype="posArray" condition="0">
14.17294600 14.17294741 14.17294883
</attrib>
</group>
</particleset>
</qmcsystem>
<include href="O.q0.ptcl.xml"/>
<!-- OPT_XML is from optimization, e.g. O.q0.opt.s008.opt.xml -->
<include href="OPT_XML"/>
<qmcsystem>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="O" href="O.BFD.xml"/>
</pairpot>
</hamiltonian>
</qmcsystem>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="O" href="O.BFD.xml"/>
</pairpot>
</hamiltonian>
<!-- fill in VWARMUP, VBLOCKS, VSTEPS, VTIMESTEP, DWALKERS -->
<qmc method="vmc" move="pbyp">

206
labs/lab2_qmc_basics/oxygen_atom/O.q0.opt.in.xml
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@ -1,178 +1,66 @@
<?xml version="1.0"?>
<simulation>
<!-- all output files will be prefixed by "O_q0_opt" -->
<project id="O_q0_opt" series="0">
<!-- all output files will be prefixed by "O.q0.opt" -->
<project id="O.q0.opt" series="0">
<application name="qmcapp" role="molecu" class="serial" version="1.0"/>
</project>
<!-- include simulationcell and particle information from pw2qmcpqack -->
<include href="PTCL_XML"/>
<!-- include wavefunction information from pw2qmcpqack -->
<include href="WFS_XML"/>
<!-- qmcsystem: simulation cell, particles, trial wavefunction, and hamiltonian -->
<qmcsystem>
<!-- many body Hamiltonian (kinetic energy is implicit) -->
<hamiltonian name="h0" type="generic" target="e">
<!-- description of simulation cell and boundary conditions -->
<simulationcell>
<!-- simulation cell axes in Bohr -->
<parameter name="lattice" units="bohr">
28.34589199 0.00000000 0.00000000
0.00000000 28.34589483 0.00000000
0.00000000 0.00000000 28.34589766
</parameter>
<!-- electron-electron Coulomb interaction-->
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
<!-- n n n means open boundary conditions in each dimension -->
<parameter name="bconds">
n n n
</parameter>
</simulationcell>
<!-- ion-ion Coulomb interaction (irrelevant for a single atom, of course) -->
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
<!-- description of electrons and ions -->
<!-- electrons (labeled "e") -->
<particleset name="e" random="yes" randomsrc="ion0">
<!-- 4 up electrons -->
<group name="u" size="4">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
<!-- 2 down electrons -->
<group name="d" size="2">
<parameter name="charge" > -1 </parameter>
<parameter name="mass" > 1.0 </parameter>
</group>
</particleset>
<!-- ions/atoms (labeled "ion0") -->
<particleset name="ion0">
<!-- 1 oxygen atom -->
<group name="O" size="1">
<parameter name="charge" > 6 </parameter>
<parameter name="valence" > 6 </parameter>
<parameter name="atomicnumber" > 8 </parameter>
<parameter name="mass" > 29164.3928678 </parameter>
<!-- position of oxygen atom in Bohr -->
<attrib name="position" datatype="posArray" condition="0">
14.17294600 14.17294741 14.17294883
</attrib>
</group>
</particleset>
<!-- trial wavefunction (labeled "psi0") -->
<wavefunction name="psi0" target="e">
<!-- single particle orbitals from QM Espresso, read from file "O.q0.pwscf.h5" -->
<sposet_builder type="bspline" href="./O.q0.pwscf.h5" tilematrix="1 0 0 0 1 0 0 0 1" twistnum="0" source="ion0" version="0.10" meshfactor="1.0" precision="float" truncate="no">
<sposet type="bspline" name="spo_u" size="4" spindataset="0"/> <!-- up orbitals -->
<sposet type="bspline" name="spo_d" size="2" spindataset="1"/> <!-- down orbitals -->
</sposet_builder>
<!-- spin up and down Slater determinants constructed from orbitals above -->
<determinantset>
<slaterdeterminant>
<determinant id="updet" group="u" sposet="spo_u" size="4"/> <!-- up determinant -->
<determinant id="downdet" group="d" sposet="spo_d" size="2"/> <!-- down determinant -->
</slaterdeterminant>
</determinantset>
<!-- 1-body B-spline Jastrow factor (electron-ion) -->
<jastrow type="One-Body" name="J1" function="bspline" source="ion0" print="yes">
<correlation elementType="O" size="8" rcut="4.5" cusp="0.0"> <!-- 8 knots, vanishes beyond 4.5 Bohr -->
<coefficients id="eO" type="Array">
0 0 0 0 0 0 0 0 <!-- initial guess for 8 knots is zero -->
</coefficients>
</correlation>
</jastrow>
<!-- 2-body Pade Jastrow factor (electron-ion) -->
<jastrow type="Two-Body" name="J2" function="pade" print="yes">
<correlation speciesA="u" speciesB="u">
<var id="uu_b" name="B"> 0.6 </var> <!-- up-up B parameter Ar/(1+Br) -->
</correlation>
<correlation speciesA="u" speciesB="d">
<var id="ud_b" name="B"> 1.0 </var> <!-- up-down B parameter Ar/(1+Br) -->
</correlation>
</jastrow>
</wavefunction>
<!-- many body Hamiltonian (kinetic energy is implicit) -->
<hamiltonian name="h0" type="generic" target="e">
<!-- electron-electron Coulomb interaction-->
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
<!-- ion-ion Coulomb interaction (irrelevant for a single atom, of course) -->
<pairpot type="coulomb" name="IonIon" source="ion0" target="ion0"/>
<!-- electron-ion interactions (pseudopotentials) -->
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<pseudo elementType="O" href="O.BFD.xml"/> <!-- O pseudopotential read from "O.BFD.xml" -->
</pairpot>
</hamiltonian>
</qmcsystem>
<!-- electron-ion interactions (pseudopotentials) -->
<pairpot type="pseudo" name="PseudoPot" source="ion0" wavefunction="psi0" format="xml">
<!-- O pseudopotential read from "O.BFD.xml" -->
<pseudo elementType="O" href="PP_XML"/>
</pairpot>
</hamiltonian>
<!-- QMC run parameters below -->
<!-- linear optimization method (use fewer samples) -->
<!-- fill in MAX1, ECOST1, UVCOST1, RVCOST1, TS, SAMPLES1 -->
<!-- linear optimization method -->
<!-- fill in MAX, ECOST, UVCOST, RVCOST, TS, SAMPLES -->
<!-- samples MUST be a multiple of # threads (512 on Vesta) -->
<loop max="MAX1"> <!-- regenerate Monte Carlo samples and optimize MAX1 times -->
<loop max="MAX"> <!-- regenerate Monte Carlo samples and optimize MAX times -->
<qmc method="linear" move="pbyp" checkpoint="-1">
<cost name="energy" > ECOST1 </cost>
<cost name="unreweightedvariance"> UVCOST1 </cost>
<cost name="reweightedvariance" > RVCOST1 </cost>
<parameter name="timestep" > TS </parameter>
<parameter name="samples" > SAMPLES1 </parameter>
<parameter name="warmupSteps" > 50 </parameter>
<parameter name="blocks" > 200 </parameter>
<parameter name="subSteps" > 1 </parameter>
<parameter name="nonlocalpp" > yes </parameter>
<parameter name="useBuffer" > yes </parameter>
<parameter name="walkers" > 1 </parameter>
<parameter name="minwalkers" > 0.5 </parameter>
<parameter name="maxWeight" > 1000000000.0 </parameter>
<parameter name="useDrift" > yes </parameter>
<parameter name="MinMethod" > quartic </parameter>
<parameter name="beta" > 0.025 </parameter>
<parameter name="exp0" > -16 </parameter>
<parameter name="bigchange" > 15.0 </parameter>
<parameter name="alloweddifference" > 0.0001 </parameter>
<parameter name="stepsize" > 0.2 </parameter>
<parameter name="stabilizerscale" > 1.0 </parameter>
<parameter name="nstabilizers" > 3 </parameter>
</qmc>
</loop>
<!-- linear optimization method (use more samples) -->
<!-- fill in MAX2, ECOST2, UVCOST2, RVCOST2, TS, SAMPLES2 -->
<loop max="MAX2">
<qmc method="linear" move="pbyp" checkpoint="-1">
<cost name="energy" > ECOST2 </cost>
<cost name="unreweightedvariance"> UVCOST2 </cost>
<cost name="reweightedvariance" > RVCOST2 </cost>
<parameter name="timestep" > TS </parameter>
<parameter name="samples" > SAMPLES2 </parameter>
<parameter name="warmupSteps" > 50 </parameter>
<parameter name="blocks" > 200 </parameter>
<parameter name="subSteps" > 1 </parameter>
<parameter name="nonlocalpp" > yes </parameter>
<parameter name="useBuffer" > yes </parameter>
<parameter name="walkers" > 1 </parameter>
<parameter name="minwalkers" > 0.5 </parameter>
<parameter name="maxWeight" > 1000000000.0 </parameter>
<parameter name="useDrift" > yes </parameter>
<parameter name="MinMethod" > quartic </parameter>
<parameter name="beta" > 0.025 </parameter>
<parameter name="exp0" > -16 </parameter>
<parameter name="bigchange" > 15.0 </parameter>
<parameter name="alloweddifference" > 0.0001 </parameter>
<parameter name="stepsize" > 0.2 </parameter>
<parameter name="stabilizerscale" > 1.0 </parameter>
<parameter name="nstabilizers" > 3 </parameter>
<cost name="energy" > ECOST </cost>
<cost name="unreweightedvariance"> UVCOST </cost>
<cost name="reweightedvariance" > RVCOST </cost>
<parameter name="timestep" > TS </parameter>
<parameter name="samples" > SAMPLES </parameter>
<parameter name="warmupSteps" > 50 </parameter>
<parameter name="blocks" > 200 </parameter>
<parameter name="subSteps" > 1 </parameter>
<parameter name="nonlocalpp" > yes </parameter>
<parameter name="useBuffer" > yes </parameter>
<parameter name="walkers" > 1 </parameter>
<parameter name="minwalkers" > 0.5 </parameter>
<parameter name="maxWeight" > 1000000000.0 </parameter>
<parameter name="useDrift" > no </parameter>
<parameter name="MinMethod" > quartic </parameter>
<parameter name="beta" > 0.025 </parameter>
<parameter name="exp0" > -16 </parameter>
<parameter name="bigchange" > 15.0 </parameter>
<parameter name="alloweddifference"> 0.0001 </parameter>
<parameter name="stepsize" > 0.2 </parameter>
<parameter name="stabilizerscale" > 1.0 </parameter>
<parameter name="nstabilizers" > 3 </parameter>
</qmc>
</loop>
</simulation>