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labs: revert oxygen atom input files (fix rev 6944) 

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@6986 e5b18d87-469d-4833-9cc0-8cdfa06e9491
This commit is contained in:
Jaron Krogel 2016-06-06 21:30:09 +00:00
parent 13bb3f3ce5
commit c673bc8fb4
2 changed files with 21 additions and 49 deletions
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52
labs/lab2_qmc_basics/oxygen_atom/O.q0.dmc.in.xml
View File

@ -7,7 +7,7 @@
<include href="O.q0.ptcl.xml"/>
<!-- OPT_XML is from optimization, e.g. O.q0.opt.s008.opt.xml -->
<include href="O.q0.opt.s007.opt.xml"/>
<include href="OPT_XML"/>
<hamiltonian name="h0" type="generic" target="e">
<pairpot type="coulomb" name="ElecElec" source="e" target="e"/>
@ -19,50 +19,22 @@
<!-- fill in VWARMUP, VBLOCKS, VSTEPS, VTIMESTEP, DWALKERS -->
<qmc method="vmc" move="pbyp">
<parameter name="walkers" > 1 </parameter>
<parameter name="warmupSteps" > 30 </parameter>
<parameter name="blocks" > 20 </parameter>
<parameter name="steps" > 10 </parameter>
<parameter name="timestep" > 0.3 </parameter>
<parameter name="samples" > 2048 </parameter>
<parameter name="walkers" > 1 </parameter>
<parameter name="warmupSteps" > VWARMUP </parameter>
<parameter name="blocks" > VBLOCKS </parameter>
<parameter name="steps" > VSTEPS </parameter>
<parameter name="timestep" > VTIMESTEP </parameter>
<parameter name="samples" > DWALKERS </parameter>
</qmc>
<!-- fill in DWARMUP, DBLOCKS, DSTEPS, DTIMESTEP -->
<!-- make multiple copies w/ different timesteps (largest first) -->
<!-- (blocks*steps*timestep = const1, warmup*timestep = const2) -->
<qmc method="dmc" move="pbyp">
<parameter name="warmupSteps" > 100 </parameter>
<parameter name="blocks" > 400 </parameter>
<parameter name="steps" > 4 </parameter>
<parameter name="timestep" > 0.04 </parameter>
<parameter name="nonlocalmoves" > yes </parameter>
</qmc>
<qmc method="dmc" move="pbyp">
<parameter name="warmupSteps" > 40 </parameter>
<parameter name="blocks" > 400 </parameter>
<parameter name="steps" > 8 </parameter>
<parameter name="timestep" > 0.02 </parameter>
<parameter name="nonlocalmoves" > yes </parameter>
</qmc>
<qmc method="dmc" move="pbyp">
<parameter name="warmupSteps" > 80 </parameter>
<parameter name="blocks" > 400 </parameter>
<parameter name="steps" > 16 </parameter>
<parameter name="timestep" > 0.01 </parameter>
<parameter name="nonlocalmoves" > yes </parameter>
</qmc>
<qmc method="dmc" move="pbyp">
<parameter name="warmupSteps" > 160 </parameter>
<parameter name="blocks" > 400 </parameter>
<parameter name="steps" > 32 </parameter>
<parameter name="timestep" > 0.005 </parameter>
<parameter name="nonlocalmoves" > yes </parameter>
</qmc>
<qmc method="dmc" move="pbyp">
<parameter name="warmupSteps" > 320 </parameter>
<parameter name="blocks" > 400 </parameter>
<parameter name="steps" > 64 </parameter>
<parameter name="timestep" > 0.0025 </parameter>
<parameter name="nonlocalmoves" > yes </parameter>
<parameter name="warmupSteps" > DWARMUP </parameter>
<parameter name="blocks" > DBLOCKS </parameter>
<parameter name="steps" > DSTEPS </parameter>
<parameter name="timestep" > DTIMESTEP </parameter>
<parameter name="nonlocalmoves" > yes </parameter>
</qmc>
</simulation>

18
labs/lab2_qmc_basics/oxygen_atom/O.q0.opt.in.xml
View File

@ -8,11 +8,11 @@
<!-- include simulationcell and particle information from pw2qmcpqack -->
<include href="O.q0.ptcl.xml"/>
<include href="PTCL_XML"/>
<!-- include wavefunction information from pw2qmcpqack -->
<include href="O.q0.wfs.xml"/>
<include href="WFS_XML"/>
<!-- many body Hamiltonian (kinetic energy is implicit) -->
@ -27,7 +27,7 @@
<!-- 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="O.BFD.xml"/>
<pseudo elementType="O" href="PP_XML"/>
</pairpot>
</hamiltonian>
@ -37,13 +37,13 @@
<!-- linear optimization method -->
<!-- fill in MAX, ECOST, UVCOST, RVCOST, TS, SAMPLES -->
<!-- samples MUST be a multiple of # threads (512 on Vesta) -->
<loop max="12"> <!-- regenerate Monte Carlo samples and optimize MAX times -->
<loop max="MAX"> <!-- regenerate Monte Carlo samples and optimize MAX times -->
<qmc method="linear" move="pbyp" checkpoint="-1">
<cost name="energy" > 0.0 </cost>
<cost name="unreweightedvariance"> 1.0 </cost>
<cost name="reweightedvariance" > 0.0 </cost>
<parameter name="timestep" > 0.3 </parameter>
<parameter name="samples" > 51200 </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>