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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Fix include file location in fortran_example #186

Closed susilehtola closed 4 years ago

susilehtola commented 4 years ago

Without this patch, the file doesn't compile with autotools.

susilehtola commented 4 years ago

Although I do wonder whether the includes are even necessary; the Fortran module usually contains all the needed info. One should probably also not have to preprocess the Fortran example.

pseewald commented 4 years ago

I think you're right and it's not necessary to include libint2_params.h in fortran_example. The config.h is required because depending on the macro INCLUDE_ERI certain symbols are not defined which needs to be known at compile time.

Could you remove the include of libint2_params.h?

susilehtola commented 4 years ago

Done