Update handling of array sizes in SplineR2R and SplineC2C for rotation cases #4288
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myV is sized to an aligned value, and so its size may be greater than the size of psi. Which doesn't cause a problem in the evaluate3d call, but can cause invalid accesses in the assign_* call.
Make the size of vector that is a slice of the matrix consistent with the size of the matrix.
Test the case where the size of psi is not the same as the orbital set size. Add a script to validate the spline evaluation.
Use 2*psi instead of myV
markdewing
changed the title
PDoakORNL
requested changes
Oct 24, 2022
The factor of 2 in the size comes from using real types for storing complex numbers.
PDoakORNL
previously approved these changes
Oct 24, 2022
|
test this please |
prckent
previously approved these changes
Oct 24, 2022
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Test this please |
Fix errors in the CUDA build with the test in test_einset.cpp where the input psi is a different size than the orbital set size.
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Test this please |
ye-luo
approved these changes
Oct 25, 2022
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Test this please |
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In the case of orbital rotation, the orbital set size from the H5 file may not match the number of SPOs used, which may not match the number of occupied orbitals.
In BsplineSet.h, the slices of the matrices need to have a size consistent with the size of the matrix.
In SplineR2R.cpp, use the size of psi rather than myV. In the call to evaluate3d it doesn't matter because all the inputs are sized the same as myV, but in the following call to assign_*, the size discrepancy can cause invalid accesses.
Add a Python script for evaluating SPOs given the HDF file of coefficients. It uses autograd to evaluate the spatial derivatives.
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
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