include/libint2/diis.h

[swillow]

Please check the following line.

line number 250:
A.block(1, 1, rank-1, rank-1) = B_.block(nskip, nskip, rank-1, rank-1)*norm;
-->
A.block(1, 1, rank-1, rank-1) = B_.block(nskip, nskip, nvec-1, nvec-1)*norm;

[evaleev]

3rd and 4th args to block are block sizes, hence they must match on both sides. see https://eigen.tuxfamily.org/dox/group__TutorialBlockOperations.html

[swillow]

I did not check whether there is a difference between Eigen and armadillo (in the definition of submatrix or block). Thanks, Soohaeng

…

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