Bug Fix: Out-of-memory in MPI+Canonnical+Sz/N-changing exitation #190
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update reference
Update README.md
hermite counterpart should not computed because it causes out-of memory.
mitsuaki1987
requested review from
k-ido,
k-yoshimi and
tmisawa
and removed request for
tmisawa and
k-ido
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スペクトル計算にて、Sz/電子数保存かつ、それらが変化してヒルベルト空間が変わる励起ベクトルのときで、励起サイトがノード間にまたがっている場合、領域外参照が起こっていた。
ただし、なぜかLLVMのときにしか落ちない。
原因：MPI_SendRecvで波動関数等を交換したあと、エルミート共役の方は計算する必要がないが係数を0にして演算子をかけていた。
GetOffCompがうまいことやるかと思っていたがそうなっていないようです。