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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

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markdewing
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Three changes to address issues seen in #1542

  1. Increase the bracketing iteration count to 100,000 and add another step size increase at 10,000
  2. Catch the std::runtime exception thrown if the bracketing reaches the maximum iteration count, and abort the code with a better message. Unhandled exceptions are not reported well, especially under MPI.
  3. Add a small offset to the wavefunction correction in the effective local energy calculation to prevent division by zero.

@markdewing
Increase the bracket iteration count even further.
52ca70a
@markdewing
Catch bracket errors during cusp minimization
8edcb86 
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
Fix error message on bracketing failure for phi0
51ef82d
@ghost ghost assigned markdewing May 10, 2019
@ghost ghost added the in progress label May 10, 2019
prckent
prckent approved these changes May 13, 2019
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We might compute some "real world" statistics on the amount of bracketing required. Presumably there are efficiencies to be had.

@ghost ghost assigned prckent May 13, 2019
@prckent prckent merged commit 1fb3b7b into QMCPACK:develop May 13, 2019
@ghost ghost removed the in progress label May 13, 2019
@markdewing markdewing deleted the cusp_nan_fix branch August 19, 2019 16:58
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@prckent prckent prckent approved these changes

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