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[pull] master from MRChemSoft:master #48

Merged
merged 12 commits into from
Jan 31, 2024
Merged

[pull] master from MRChemSoft:master #48

merged 12 commits into from
Jan 31, 2024

Commits on Jan 30, 2024

  1. derivative of a node and integration of representable functions

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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  2. DerivativeCalcualtor in api

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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  3. MPI_FuncVector: orthogonalize

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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  4. calculate and set correct number of threads without OMP_NUM_THREADS

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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  5. omp_set_num_threads default for parallel regions

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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  6. omp_set_num_threads default for parallel regions

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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  7. more agressive deletion of unused GenNodeChunks

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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  8. rotate orbitalvector for non-square U

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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  9. replaced old rotate by call to new rotate

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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  10. Bank: correct diagnostic size

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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  11. Larger memory chunks, Bank upgrade, remove OMP_NUM_THREADS usage

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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  12. prec 1e-6 for tree_io test, so that 2 chunks are used

    @gitpeterwind @ilfreddy
    gitpeterwind authored and ilfreddy committed Jan 30, 2024
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