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Implementation of O1NumHess algorithm#1381

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lmseidler wants to merge 56 commits into
grimme-lab:mainfrom
lmseidler:o1numhess
Open

Implementation of O1NumHess algorithm#1381
lmseidler wants to merge 56 commits into
grimme-lab:mainfrom
lmseidler:o1numhess

moving omp alloc to outer loop

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