lanl / lanl/qmd-progress

Avoid set_row() in dmconstruction benchmark

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enhancement
Dominant language
Fortran
Stars
28
Forks
16
PR merge metrics
No merged PRs in 30d

Description

Setting up one row at a time when building initial Hamiltonian can be very time consuming. Is there a better way?

Contributor guide

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First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. Open a pull request that references the issue number.

Research direction

The issue names only the dmconstruction benchmark and set_row(); start by locating that benchmark and tracing how the initial Hamiltonian is built. Profile the per-row setup and identify a suitable alternative, with completion requiring the benchmark to avoid the costly pattern while preserving its results.

Written by the indexing model from the issue text.

Assessment

Tech stack
fortran
Domain
hpc, performance
Issue type
Refactor
Difficulty
4/5
Estimated time
3-5 days
Activity status
Stale
Clarity
Needs clarification
Newbie friendliness
35/100

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