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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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Fortran API #61

Closed robertodr closed 4 years ago

robertodr commented 6 years ago

The Fortran API is split between the xcfun.F90 and the fortran.c files. As far as I can understand, this i to ensure Fortran/C interoperability without using iso_c_binding since that is formally available only in Fortran 2003. As of 2018, it can be safely assumed that all compilers have iso_c_binding properly implemented. Thus the two files can be unified and simplified. Ideally, xcfun.f90 will be just a shim over the C API specification in xcfun.h. Ideas/TODO points:

bast commented 6 years ago

Good idea. This should also simplify/solve #53.

robertodr commented 4 years ago

Working on this (slowly) in #98