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parameterized absolute_accuracy_tolerance #151

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jp7745 opened this issue Jan 21, 2025 · 2 comments
Open

parameterized absolute_accuracy_tolerance #151

jp7745 opened this issue Jan 21, 2025 · 2 comments
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enhancement New feature or request

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jp7745 commented Jan 21, 2025

currenctly absolute_accuracy_threshold is fixed at 0.001 Hartree in each problem instance. Consider expanding to 0.0016 Hartree (1.6 mHa) to be consistent with chemical accuracy or otherwise expose this parameter so it can be modified when generating results.

@jp7745 jp7745 added the enhancement New feature or request label Jan 21, 2025
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jp7745 commented Jan 21, 2025

probably changing accuracy to 0.00159362 for all problem instances. (This is 1 kCal/mol converted to Hartree.)

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jp7745 commented Jan 21, 2025

PR #154 set accuracy to ~1.6mHa for all problem instances.

future work will expose that tolerance as an argument for more analysis.

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