quantum-espresso/upflib/TODO_upflib.md

• State of the separation of upflib from the rest of QE: the following routines or utilities have been copied inside upflib

  • splinelib Given that its prevalent usage is for PPs, I have removed the one in Modules/
  • randy in module uspp, file uspp.f90
  • invmat simplified version, in module upf_invmat, file upf_invmat.f90
  • capital, lowercase, isnumeric, matches, version_compare in module upf_utils, file upf_utils.f90
  • qe_erf as upf_erf, in file upf_erf.f90
  • errore and infomsg as upf_error, in file upf_error.f90 The following modules have been (partially) duplicated:
    • kinds => upf_kinds
    • parameters => upf_params
    • constants => upf_const Makefile simplified

• upflib restructuring:

  • shall we keep just one src folder ? or structure it a bit more, such as

  upflib/baselib all basic data structures and io
  upflib/advlib advanced initializations (init_us_0,1,2) upflib/tools tools from upftools

  AF: probably structuring is not the highest priority now, though it can be useful to organize the material. PG: agreed