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New AFQMC estimators #2097

Merged
merged 12 commits into from
Nov 14, 2019
Merged

New AFQMC estimators #2097

merged 12 commits into from
Nov 14, 2019

Commits on Sep 16, 2019

  1. added n2r and diag2rdm, working on cpu, not yet on gpu

    @mmorale3
    mmorale3 committed Sep 16, 2019
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  2. added temporary abort to allow compilation in gpu case

    @mmorale3
    mmorale3 committed Sep 16, 2019
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  3. fixed issue when wavefunctions had empty kpoints

    @mmorale3
    mmorale3 committed Sep 16, 2019
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  4. fixed incorrect environment variable

    @mmorale3
    mmorale3 committed Sep 16, 2019
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Commits on Oct 1, 2019

  1. several bug fixes, and new rotated 1 rdm

    @mmorale3
    mmorale3 committed Oct 1, 2019
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Commits on Oct 3, 2019

  1. added NCCL and collective propagation to AFQMCDistributedPropagatorDi… 

    …stCV
    @mmorale3
    mmorale3 committed Oct 3, 2019
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Commits on Oct 23, 2019

  1. implemented multi-file/recombination hdf5 generation, for cases where… 

    … phdf is slow
    @mmorale3
    mmorale3 committed Oct 23, 2019
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Commits on Oct 24, 2019

  1. bug fix

    @mmorale3
    mmorale3 committed Oct 24, 2019
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Commits on Nov 12, 2019

  1. added ooc

    @mmorale3
    mmorale3 committed Nov 12, 2019
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Commits on Nov 13, 2019

  1. ooc seems to be working now

    @mmorale3
    mmorale3 committed Nov 13, 2019
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  2. pull upstream

    @mmorale3
    mmorale3 committed Nov 13, 2019
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  3. bug fix

    @mmorale3
    mmorale3 committed Nov 13, 2019
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