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Cleanup to-do list. #328

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5 of 8 tasks
fedepedron opened this issue Feb 11, 2020 · 1 comment
Open
5 of 8 tasks

Cleanup to-do list. #328

fedepedron opened this issue Feb 11, 2020 · 1 comment

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@fedepedron
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fedepedron commented Feb 11, 2020

This is for develop, so we do not die when compiling with analytics.

  • Remove unused variables.
  • Remove unused labels.
  • Remove tabs wherever they are (if any).
  • Move cublasmath, liosubsmath, and liomods all to f90.
  • Change all real*8-like declarations to modern ones, or better yet, define our own real type.
  • Move liosubs routines to proper modules.
  • Join several of the math-related submodules.
  • Give all orphan subroutines their proper module.
@fedepedron
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fedepedron commented Mar 2, 2020

Current orphan subs in develop:

  • convert_types (maybe move to new datatypes module)
  • dip (to a properties module)
  • drive (maybe a lio "core" module?)
  • fock commuts (to math module)
  • get_restraint_energy_forces (eh... maybe on its own module)
  • grid (also should have its own module, either that or core)
  • init_lio (core)
  • input_read (fileio)
  • lio_finalize (core)
  • liomain (core)
  • packed_storage (utility? perhaps joining with errlog, translation and liosubs)
  • properties (properties module)
  • read_ecp (either to fileio or ECP modules)
  • SCF (also its own)
  • dft_get_mm_forces and dft_get_qm_forces (this one is tricky, since it is called from amber).
  • SCF_exter (also tricky, for the same reasons).

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