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One Body Density Matrices batched driver integration #3622

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merged 15 commits into from
Nov 23, 2021

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PDoakORNL
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Proposed changes

Integration of One Body Density Matrices with unified driver.
Fix of SpinDensityNew test so corner = 0,0,0 which is what was used for reference.

Fix so that the found python will actually be used to check for installed python packages.
in the context of execute_process it is quite likely that the #!/usr/bin/env python3 in the test_import.py script will not use the intended and found python. This causes issues with conda and spack installed packages.
Obviously find_package(Python3) must find your intended python.

Factor our handling of center and corner parameters in estimator input.

What type(s) of changes does this code introduce?

  • New feature
  • Refactoring (no functional changes, no api changes)
  • Build related changes
  • Testing changes (e.g. new unit/integration/performance tests)
  • Documentation changes

Does this introduce a breaking change?

  • No

What systems has this change been tested on?

Leconte

Checklist

Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.

  • Yes This PR is up to date with current the current state of 'develop'
  • Yes Code added or changed in the PR has been clang-formatted
  • Yes This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • Yes Documentation has been added (if appropriate)

@PDoakORNL
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Some rebase damage. Will reopen when fixed.

@PDoakORNL PDoakORNL closed this Nov 19, 2021
@PDoakORNL
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Actually found uniform_grid integrator path broken, now that is fixed as well.

@PDoakORNL PDoakORNL reopened this Nov 20, 2021
@prckent
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prckent commented Nov 20, 2021

Very interested to see the python fix included. Possibly all the deterministic errors from nitrogen & sulfur are due to this.

@PDoakORNL
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I think my fix only deals with detection of python packages.

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@ye-luo ye-luo left a comment

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I don't feel right that MCPopulation is used to pass WaveFunctionFactory but that is more of refactoring MCPopulation handling. Please fix the minor issues and then we can merge this PR.

#define QMCPLUSPLUS_ESIMATORINPUT_H

#include <string>
#include <any>
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<any> should be handled by InputSection.h. Not the case?

@@ -76,6 +77,7 @@ class MCPopulation
TrialWaveFunction* trial_wf_;
ParticleSet* elec_particle_set_;
QMCHamiltonian* hamiltonian_;
WaveFunctionFactory* wf_factory_;
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Could you add a FIXME comment that all the pointer should be related with reference.

tests/solids/diamondC_1x1x1_pp/CMakeLists.txt Outdated Show resolved Hide resolved
@PDoakORNL
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PDoakORNL commented Nov 23, 2021

I don't feel great about the wf_factory in MCPopulation either but that is the only object that seemed to have the correct lifetime.

@ye-luo
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ye-luo commented Nov 23, 2021

Start testing in-house

@ye-luo ye-luo merged commit 430d593 into QMCPACK:develop Nov 23, 2021
@PDoakORNL PDoakORNL deleted the OBDM_integration_ms branch February 23, 2022 00:15
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3 participants