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Merge branch 'develop' into qmca_image
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‎.github/pull_request_template.md‎

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Please review the [developer documentation](https://github.com/QMCPACK/qmcpack/wiki/Development-workflow)
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on the wiki of this project that contains help and requirements.
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<!--
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Please review the developer documentation on the wiki of this project that contains help and requirements.
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Please also follow the [GitHub Pull Request guidance](https://qmcpack.readthedocs.io/en/develop/developing.html#github-pull-request-guidance). As much as possible, try to avoid the ["Don't"s](https://qmcpack.readthedocs.io/en/develop/developing.html#don-t) to help maintain a high development velocity.
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https://github.com/QMCPACK/qmcpack/wiki/Development-workflow
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## Proposed changes
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Please also follow the GitHub Pull Request guidance.
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https://qmcpack.readthedocs.io/en/develop/developing.html#github-pull-request-guidance
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As much as possible, try to avoid the "Don't"s to help maintain a high development velocity.
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https://qmcpack.readthedocs.io/en/develop/developing.html#don-t
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-->
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## Proposed changes
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<!--
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Describe what this PR changes and why. If it closes an issue, link to it here
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with [a supported keyword](https://help.github.com/en/github/managing-your-work-on-github/linking-a-pull-request-to-an-issue#linking-a-pull-request-to-an-issue-using-a-keyword).
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with a supported keyword.
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https://help.github.com/en/github/managing-your-work-on-github/linking-a-pull-request-to-an-issue#linking-a-pull-request-to-an-issue-using-a-keyword
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-->
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## What type(s) of changes does this code introduce?
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_Delete the items that do not apply_
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<!-- Delete the items that do not apply -->
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- Bugfix
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- New feature
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- Other (please describe):
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### Does this introduce a breaking change?
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<!-- Delete one. If you are unsure, you can put "Maybe" or "Possibly" -->
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- Yes
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- No
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## What systems has this change been tested on?
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<!--
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You can be brief here, but it is strongly recommended to provide some information.
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## Checklist
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For example, if you are changing code in Nexus, list at least the following:
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- Python w/ version (run `python --version`)
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- NumPy w/ version (run `python -c "import numpy; print(numpy.__version__)"`)
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- Pytest w/ version (run `pytest --version`)
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-->
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_Update the following with an [x] where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
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simply a reminder of what we are going to look for before merging your code._
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## Checklist
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<!--
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Update the following with an [x] where the items apply.
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If you're unsure about any of them, don't hesitate to ask.
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This is simply a reminder of what we are going to look for before merging your code.
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-->
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* * [ ] I have read the pull request guidance and develop docs
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* * [ ] This PR is up to date with the current state of 'develop'

‎examples/molecules/H2O/simple-H2O.xml‎

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<application name="qmcapp" role="molecu" class="serial" version="0.2">
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Simple Example of moleculear H2O
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</application>
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<parameter name="driver_version">legacy</parameter>
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<parameter name="driver_version">batched</parameter>
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</project>
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<particleset name="e">
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<qmc method="vmc" move="pbyp" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="walkers"> 1 </parameter>
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<parameter name="samplesperthread"> 64 </parameter>
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<parameter name="stepsbetweensamples"> 1 </parameter>
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<parameter name="total_walkers"> 128 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="warmupSteps"> 100 </parameter>
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<parameter name="blocks"> 1 </parameter>
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</qmc>
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<qmc method="dmc" move="pbyp" checkpoint="-1" gpu="yes">
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<estimator name="LocalEnergy" hdf5="no"/>
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<parameter name="minimumtargetwalkers"> 128 </parameter>
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<parameter name="reconfiguration"> no </parameter>
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<parameter name="total_walkers"> 128 </parameter>
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<parameter name="warmupSteps"> 100 </parameter>
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<parameter name="timestep"> 0.005 </parameter>
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<parameter name="steps"> 10 </parameter>

‎examples/molecules/He/he_bspline_jastrow.xml‎

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<?xml version="1.0"?>
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<simulation>
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<project id="He" series="0">
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<parameter name="driver_version">legacy</parameter>
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<parameter name="driver_version">batched</parameter>
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</project>
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<!-- Location of atoms -->
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<qmc method="vmc" target="e">
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<parameter name="blocks">2000</parameter>
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<parameter name="steps">100</parameter>
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<parameter name="samples">200000</parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="timestep">0.1</parameter>
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</qmc>

‎examples/molecules/He/he_example_wf.xml‎

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<?xml version="1.0"?>
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<simulation>
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<project id="He" series="0">
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<parameter name="driver_version">legacy</parameter>
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<parameter name="driver_version">batched</parameter>
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</project>
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<loop max="10">
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<parameter name="blocks"> 100 </parameter>
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<parameter name="blocks"> 100 </parameter>
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<parameter name="warmupsteps"> 25 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="substeps"> 20 </parameter>
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<parameter name="timestep"> 0.5 </parameter>
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<parameter name="samples"> 51200 </parameter>
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<qmc method="vmc" target="e">
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<parameter name="blocks">500</parameter>
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<parameter name="steps">100</parameter>
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<parameter name="samples">50000</parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="timestep">0.1</parameter>
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</qmc>

‎examples/molecules/He/he_from_gamess.xml‎

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<?xml version="1.0"?>
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<simulation>
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<project id="He" series="0">
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<parameter name="driver_version">legacy</parameter>
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<parameter name="driver_version">batched</parameter>
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</project>
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<qmc method="linear" move="pbyp" checkpoint="-1" gpu="no">
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<parameter name="blocks"> 100 </parameter>
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<parameter name="warmupsteps"> 25 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="substeps"> 20 </parameter>
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<parameter name="timestep"> 0.5 </parameter>
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<parameter name="samples"> 51200 </parameter>
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<qmc method="vmc" target="e">
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<parameter name="blocks">2000</parameter>
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<parameter name="steps">100</parameter>
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<parameter name="samples">200000</parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="timestep">0.1</parameter>
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</qmc>

‎examples/molecules/He/he_simple.xml‎

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<?xml version="1.0"?>
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<simulation>
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<project id="He" series="0">
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<parameter name="driver_version">legacy</parameter>
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<parameter name="driver_version">batched</parameter>
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</project>
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<qmc method="vmc" target="e">
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<parameter name="blocks">500</parameter>
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<parameter name="steps">100</parameter>
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<parameter name="samples">50000</parameter>
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<parameter name="warmupsteps">100</parameter>
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<parameter name="timestep">0.1</parameter>
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</qmc>

‎examples/molecules/He/he_simple_dmc.xml‎

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<?xml version="1.0"?>
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<simulation>
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<project id="He" series="0">
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<parameter name="driver_version">legacy</parameter>
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<parameter name="driver_version">batched</parameter>
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</project>
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<!-- Location of atoms -->

‎examples/molecules/He/he_simple_opt.xml‎

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<?xml version="1.0"?>
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<simulation>
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<project id="He" series="0">
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<parameter name="driver_version">legacy</parameter>
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<parameter name="driver_version">batched</parameter>
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</project>
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<loop max="10">
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<parameter name="blocks"> 100 </parameter>
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<parameter name="blocks"> 100 </parameter>
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<parameter name="warmupsteps"> 25 </parameter>
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<parameter name="steps"> 1 </parameter>
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<parameter name="substeps"> 20 </parameter>
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<parameter name="timestep"> 0.5 </parameter>
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<parameter name="samples"> 51200 </parameter>
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<qmc method="vmc" target="e">
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<parameter name="blocks">500</parameter>
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<parameter name="steps">100</parameter>
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<parameter name="samples">50000</parameter>
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<parameter name="warmupsteps">100</parameter>
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‎examples/solids/simple-LiH.xml‎

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<application name="qmcapp" role="molecu" class="serial" version="0.2">
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Simple Example of solid LiH
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<parameter name="driver_version">batched</parameter>
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<parameter name="walkers"> 1 </parameter>
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<parameter name="samplesperthread"> 64 </parameter>
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<parameter name="stepsbetweensamples"> 1 </parameter>
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<parameter name="total_walkers"> 128 </parameter>
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<parameter name="substeps"> 5 </parameter>
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<parameter name="warmupSteps"> 100 </parameter>
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<parameter name="reconfiguration"> no </parameter>
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<parameter name="total_walkers"> 128 </parameter>
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<parameter name="warmupSteps"> 100 </parameter>
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<parameter name="steps"> 10 </parameter>

‎src/Particle/ParticleSetPool.cpp‎

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void ParticleSetPool::createSimulationCellByLattice(const Lattice& lattice)
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{
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simulation_cell_ = std::make_unique<SimulationCell>(lattice);
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}
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/** process an xml element
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* @return true, if successful.

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