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TODO list #1

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14 of 27 tasks
pierre-24 opened this issue Feb 9, 2024 · 0 comments
Open
14 of 27 tasks

TODO list #1

pierre-24 opened this issue Feb 9, 2024 · 0 comments

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@pierre-24
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pierre-24 commented Feb 9, 2024 •
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In no particular order:

  • Solve response equation (RPA and TDA)
  • Compute alpha and beta
  • Check alpha SOS
  • Compute 2PA
  • Compute ESA
  • Check beta SOS
  • "ONIOM" scheme
  • Ordering of d/f w.r.t. Gaussian
  • Read molden (and take care of ordering as well)
  • Range-separated hybrid
  • XsTD-DFT
  • Save and load context directly
  • *_work() versions
  • input (YAML? TOML?) and outputs (CSV?)
  • Documentation: design rules for developers.
  • OpenMP
  • MPI
  • Have a closer look at the memory usage (especially when using BLAS impose the creation of intermediates). If possible, some O(x) should be provided.
  • const on input
  • Document tests
  • Save responses in H5 format as well.
  • Save properties in H5 format as well
  • Reduce the amount of stuff reported by clang-tidy
  • use #include <stdlite.h> in application
  • Set gauge
  • document H5 output
  • Improve tutorial
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