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Test NLPP parameter derivative #4394
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Using the hcpBe test case, add a test of parameter derivative functions. Update the python scripts to enable validation.
I agree with your |
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Are you proposing to move all the existing potentials to tests/pseudopotentials_for_tests in a later PR?
I moved this pseudopotential because it made it easier to add it to the list in QMCHamiltonians/tests/CMakeLists.txt. The existing placement of pseudopotential files seems to be a mix of in-place, and linked to pseudopotentials_for_tests. I could move other existing files if you want, in a future PR. |
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LGTM
Browsing via the web it looks like most potentials have already been relocated. If you can move any remaining for consistency, please do.
Test this please |
This test provides a use-case for #4369. I tried adding a "debug_" prefix to the flag, but "debug_randomize_grid" looks like "debug" is a verb. Having a default of "true" for normal operation seemed strange.
In this PR, the sense of the flag is flipped and named "disable_randomize_grid". This seems to be more natural as normal operation has the flag off.
There are alternatives to using this flag, but I didn't pursue them:
To simplify the comparison script, there are no long-range sums. There is no e-e or i-i term in the Hamiltonian, and the pseudopotential has pbc="no".
The wavefunction uses a multideterminant wavefunction. In the future, this test can be copied and changed to use a single determinant wavefunction to test the fixes needed in that case.
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.