mducle
commented
2 years ago Just to note that this problem would likely be solved (or shifted) once the code (and main loop / chunking) is translated into C++.
The reason the above patch is not in a PR is that although it saves memory it obscures the mathematics a bit and makes the code harder to understand.
For cases where SpinW is asked to calculate a large number of q-points, its memory handling (particularly in the calculation of the correlation function and in handling twins) is not optimised with the use of temporary arrays which can be very large, leading to out-of-memory errors.