Remove std::vector completely #5
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These objects held the bspline basis set object (uf3_pair_bspline and uf3_triplet_bspline) for 2- and 3-body interaction at UFBS2b[itype][jtype] and UFBS3b[itype][jtype][ktype]. These std:vectors were removed. New arrays (cached_constants_2b, cached_constants_2b_deri, cached_constants_3b, cached_constants_3b_deri) were added that holds the cached coefficients of the bspline basis set. The UF3Impl PIMPLE was also removed as it is not longer needed. The memory_usage function needs to updated
…ssors was getting some weird errors. Deleted commented (dead) code. Updated the memory_usage function. Reordered some functions to refelect the calling order
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The memory_usage function has been updated |
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Looks good to me! |
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These objects held the bspline basis set object (uf3_pair_bspline and uf3_triplet_bspline) for 2- and 3-body interaction at UFBS2b[itype][jtype] and UFBS3b[itype][jtype][ktype].
These std::vectors were removed. New arrays (cached_constants_2b, cached_constants_2b_deri, cached_constants_3b, cached_constants_3b_deri) were added that hold the cached coefficients of the bspline basis set.
In the compute function, instead of calling the 'eval' method of UFBS2b[itype][jtype] or UFBS3b[itype][jtype][ktype], the bsplines are computed directly. This led to a speed-up of about ~30% for the CPU code.
The UF3Impl PIMPLE was also removed as it is no longer needed.
The memory_usage function needs to be updated.