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Create radial Jastrow functors from symbolic expressions #1557

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merged 20 commits into from Jun 26, 2019

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markdewing
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Generate code for a radial Jastrow functor from a symbolic expression.
The template is UserFunctor.h.in and the user_jastrow.py script fills it in.

The output of the script also includes sample XML input.

This commit removed a number of Jastrow forms.
df44e6b

The script is a way to easily recreate various forms without needing to store much code.

An existing UserFunctor.h is already present (corresponding to a simple Pade form) for compilation.

Code generate a radial Jastrow functor from a symbolic expression.
The template is UserFunctor.h.in and the user_jastrow.py script fills it in.
@ghost ghost assigned markdewing Apr 19, 2019
@ghost ghost added the in progress label Apr 19, 2019
@markdewing markdewing changed the title [WIP] Create radial Jastrow functors from symbolic expressions Create radial Jastrow functors from symbolic expressions Jun 18, 2019
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@PDoakORNL PDoakORNL left a comment

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So this is very cool, but where are unit tests?

@markdewing
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I'm uncertain how to create a reliable unit test. The test will need to assign some values to the parameters. One option is require users to assign some reasonable values or specify ranges in the script.

@markdewing
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Updates include a unit test. It will require changes to test new functional forms, but at least the basic test is there - it should not be too hard to modify. In the future, the code generation step output some of the changes needed for the unit test.

@prckent
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prckent commented Jun 24, 2019

Test this please

@PDoakORNL
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It is excellent to have a C++ unit test.
But I was also thinking about the python itself:
i.e. https://docs.python.org/2/library/unittest.html
Looking around the project we don't actually do any testing of python code itself.
So this is probably a discussion to have after this is merged.
But since this python code produces output that is pretty crucial this wouldn't be a bad place to start.

@ye-luo ye-luo merged commit ad91499 into QMCPACK:develop Jun 26, 2019
@markdewing markdewing deleted the user_jastrow1 branch August 19, 2019 16:58
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4 participants