Add example He wavefunction. #1621
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Add an example of creating a new WaveFunctionComponent. Add documentation to the manual.
prckent
requested changes
Jun 4, 2019
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Thanks Mark. I think it will be very helpful to have these steps documented and to have an example.
My requests are to do with improving the discoverability and making the example comprehensive:
- At the beginning of the manual section, mention the He example (search optimization).
- \subsection{Example} -> \subsection{Helium Wavefunction Example}
- In the new manual section include the formula for the new wavefunction component that is added
- In the He example source files mention that they exist to be an example of adding wavefunction components and that there is a section in the manual.
- Perhaps add the formulae for what is being computed as comments to evaluate, evaluateDerivatives etc.?
- Can you add a test of evaluateDerivatives to the unit test? A check of checkin/checkout would also be good practice.
- Add a recommendation that, to add a new wavefunction component, people clone your example and then work on a passing unit test, function by function?
PDoakORNL
requested changes
Jun 6, 2019
Use a type alias with 'using' instead of a typedef. Change type name to camel case.
The parameter derivatives are compared to a finite difference approximation. The unit test needs access to the ExampleHeComponent class for some validation of parameter values. Without this, the test would only need to use the WaveFunctionComponent base class.
The value is an index into an array.
Add recommendation on starting from the example code to add a new wavefunction component.
Adjust the h value so the single precision build passes the unit test.
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@PDoakORNL Are you OK with these updates? |
prckent
approved these changes
Jun 13, 2019
PDoakORNL
approved these changes
Jun 13, 2019
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test this please |
ye-luo
approved these changes
Jun 13, 2019
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Add an example of creating a new WaveFunctionComponent.
Add documentation to the manual.
Wavefunction is a simple: STO orbitals with Pade Jastrow.
Includes a unit test that compares the different evaluation functions for consistency.