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Create radial Jastrow functors from symbolic expressions #1557
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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.
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So this is very cool, but where are unit tests?
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. |
Replace custom templating with standard Python string Template.
Make a single function for performing the jastrow derivations and codegen. Rather than having these steps scattered through the file.
The unit test will need to be changed for different functional forms.
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. |
Test this please |
It is excellent to have a C++ unit test. |
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.