Add evaluateDerivativesWF for J3 #4694
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Implement evaluateDerivativesWF, which is evaluateDerivatives with code for dhpsioverpsi removed.
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I'm OK with taking this patch. Just to clarify this is for non-batched NLPP code path right? |
ye-luo
reviewed
Aug 9, 2023
| @@ -159,6 +160,7 @@ void test_J3_polynomial3D(const DynamicCoordinateKind kind_selected) | |||
| const int NumOptimizables(optvars.size()); | |||
| j3->checkOutVariables(optvars); | |||
| dlogpsi.resize(NumOptimizables); | |||
| dlogpsiWF.resize(NumOptimizables); | |||
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Please move line 154 and this line before 175.
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Yes, this is for the non-batched NLPP code path. |
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Test this please |
ye-luo
reviewed
Aug 9, 2023
| dlogpsiWF.resize(NumOptimizables); | ||
| j3->evaluateDerivativesWF(elec_, optvars, dlogpsiWF); | ||
| for (int i = 0; i < NumOptimizables; i++) | ||
| CHECK(dlogpsi[i] == Approx(dlogpsiWF[i])); |
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Need ComplexApprox to build.
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Test this please |
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General comment: That this can be implemented with a near cut and paste of another function suggests we should rethink the functions in WavefunctionComponent & how we are coding them. |
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Add the function
evaluateDerivativesWFfor the three-body Jastrow. It's a copy ofevaluateDerivativeswith the code to computedhpsioverpsiremoved.This function is needed for orbital rotation with psuedopotentials and J3.
What type(s) of changes does this code introduce?
Delete the items that do not apply
Does this introduce a breaking change?
What systems has this change been tested on?
desktop
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.