Orbital rotation test with hcp Be #4304
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The existing hcpBe test is useful because it has only two electrons. Add some values for orbital rotation with two orbitals.
- Add point values for the hcpBe case. - Add a function to rotate the spline coefficients (2x2 rotation) - Simplify and correct the convertPos function. - Add hcpBe wavefunction for running QMC. (The values are not used in a test, yet) - The wavefunction has some additional functions for evaluating a single orbital, for use with the "RotatedSPOs hcpBe" test.
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Test this please |
The save_coefs attribute is not needed for normal test operation. Also make some variable setting more compact.
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Test this please |
ye-luo
approved these changes
Nov 4, 2022
prckent
approved these changes
Nov 4, 2022
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The hcpBe test is the solid system with the fewest electrons (2), making it useful for validating orbital rotation with a 2x2 rotation matrix.
The test adds some point values for the system with unrotated and rotated orbitals.
The validation script adds support for this system, along with a wavefunction class usable with run_qmc. (Eventually there will be tests using the output of run_qmc)
The convertPos function was simplified and corrected (the if-tests in the C++ code were only for a narrow special case, not a general less-than-zero 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.