Make it possible to set XC_MAX_ORDER within CMake

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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Make it possible to set XC_MAX_ORDER within CMake #97

Closed bast closed 5 years ago

bast commented 5 years ago

Currently XC_MAX_ORDER has to be set in api/xcfun.h. I need a higher XC_MAX_ORDER in LSDalton+OpenRSP+XCint.

I have "solved" this by creating a branch radovan/openrsp, deriving from master but a nicer way would be to set this during the configuration of the code. Sadly, I have to resist doing that right now due to too little time.

robertodr commented 5 years ago

See here: https://github.com/dftlibs/xcfun/blob/master/cmake/custom/xcfun.cmake#L19-L24 The variable is XCFun_XC_MAX_ORDER.

bast commented 5 years ago

Thanks! I will scrap that branch later today again.

robertodr commented 5 years ago

My fault, I did not properly document the variables...

bast commented 5 years ago

It seems that the variable name changed. I should have had a look in the XCint sources where this trick is used but with an outdated variable name :-)