Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Relevant WK computation in others.f90 in Prof. Marc De Graef's EMsoft reads:
When J=1:
The inner loop condition is DO I=1,0 (since J-1 = 0). In Fortran, when the upper bound is less than the lower bound, the loop is not executed at all. So for J=1, only the first FPHON calculation happens, the inner loop is skipped. In the current py4DSTEM code, the inner loop is executed for ii = jj = 0 making the diagonal computed a second time with a factor of 2.0, for an overall prefactor of 3.0 instead of 1.0 when ii equals jj. If I am missing something and this python code has already been verified against others.f90, then completely ignore this.