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Fix cusp for NaN's and catch bracketing failures #1594

Merged
merged 4 commits into from
May 13, 2019
Merged

Fix cusp for NaN's and catch bracketing failures #1594

merged 4 commits into from
May 13, 2019

Commits on May 10, 2019

  1. Increase the bracket iteration count even further.

    @markdewing
    markdewing committed May 10, 2019
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  2. Catch bracket errors during cusp minimization 

    The code to bracket a minimum throws an exception, which is not well
reported, espcially under MPI.  This catches the exception and aborts
the execution with a more visible message.

The effective local energy divides by the value of wavefunction correction.
If it is zero, the result is a NaN, which makes bracketing and minimization
run poorly.  This is a simple hack to prevent the denominator from being zero.
    @markdewing
    markdewing committed May 10, 2019
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  3. Fix error message on bracketing failure for phi0

    @markdewing
    markdewing committed May 10, 2019
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Commits on May 13, 2019

  1. Merge branch 'develop' into cusp_nan_fix

    @prckent
    prckent authored May 13, 2019
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