Add RPA gradients #2271
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Add RPA gradients #2271
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added 30 commits
September 6, 2022 11:42
…gies do not change during a RPA calculation
added 28 commits
September 6, 2022 14:05
For users, it is easier to provide the number (small integer) than the size (larger integer, commonly depends on number of processes). This option might help with COSMA.
The overlap part is still wrong
Does not work with RPA@RSH
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This PR adds gradients of the quartically scaling RPA kernel. The code was tested locally and on Piz Daint but not yet on LUMI-G. The code was optimized to reduce the memory footprint on CP2K side. It reuses as much of the SOS-MP2 and MP2-gradient code as possible.
The code employs COSMA but might require significantly more memory than before. Local DGEMM calls make use of SpLA.
To my experience, the memory requirements increase significantly with COSMA (64 water molecules run well, larger systems don't because of COSMA). I do not know how SpLA increases the requirements. Thus, some more tuning might be required. Probably, machines with more memory like LUMI-G might not be affected.
This PR replaces the SIZE_INTEG_FREQ_GROUP keywords by the NUM_INTEG_GROUP keywords because of easier use.