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dftlibs / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://dftlibs.org/xcfun/
Mozilla Public License 2.0
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Update documentation #88

Closed ilfreddy closed 4 years ago

ilfreddy commented 5 years ago

What the doc should contain (wishlist)

  1. Examples on how to use XCFun in the different modes
  2. A clear explanation of which order the densities and gradients should be provided as input
  3. A clear explanation about the length of the input (density&gradient) and output (derivatives or potentials), and their ordering.
  4. Some guidelines about how to write a functional for XCFun, ideally for different rungs in the ladder (LDA/GGA/metaGGA/....)
robertodr commented 4 years ago

I am doing a documentation pass in #106 (how to build, link, and autodoc-ing the API) #98 will bring standalone examples in a Fortran and C which can be a good starting point to achieve the points in this issue.