Removed the temporary variable hRGintCd when transitioning from 2D block parallelism to serial in Hcontainer. #6488
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Try to resolve the only error in this case now： |
dyzheng
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Sep 26, 2025
. (#6511) * Fixed the bug in memory statistics * delete tem Hcontainer to reduce memory usage * delete tem hRGintCd to reduce memory usage * fix parallel bug * Simplify the computational code * improve the serial code * fix bug --------- Co-authored-by: dyzheng <[email protected]>
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Because the previous PR #6440 had an unresolved issue that was blocking the merge, I have now split the PR into several smaller PRs and resubmitted them
This pull request addresses issue #6377
Following a similar approach as described in #6487, the temporary variable
hRGintCd, which was used in the conversion of HContainer from serial to 2D block distributed parallel layout, has been removed. Instead, a smaller auxiliary matrixhR_tmpis now used to partitionhRinto blocks, facilitating the type conversion. The data transfer path has been changed from the originalhRGint_tmp → hRGintCd → hRtohRGint_tmp → hR_tmp → hR.Since the energy matrix is no longer conjugate after parallelization, the conjugate operation must be performed before converting the matrix to 2D block mode. The transformation variables become
hRGint_tmp → hRGint_tmpCd → hR_tmp → hR.