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Make XC Integrators Propagate State #9

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Merged
merged 2 commits into from
Sep 29, 2020
Merged

Make XC Integrators Propagate State #9

merged 2 commits into from
Sep 29, 2020

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@wavefunction91
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  1. Fixes bug in host integrator when subsequent calls to eval_exc_vxc with the same inputs yielded incorrect outputs. The weights were being modified twice
  2. Fixes two bugs in CUDA integrator:
  • Frees up CUDA memory once integration is done to avoid large persistent allocations of device memory between integrator calls
  • Deduces CUDA stack based on available memory, not total memory

Closes #8

@wavefunction91 wavefunction91 mentioned this pull request Sep 29, 2020
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@wavefunction91 wavefunction91 merged commit ea7305f into master Sep 29, 2020
@wavefunction91 wavefunction91 added the bug Something isn't working label Sep 29, 2020
@wavefunction91 wavefunction91 deleted the bug-fix/integrator_state_persistence branch September 29, 2020 01:12
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GauXC::XCIntegrator<MatrixType>::eval_exc_vxc gives different results with same input

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