evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Fortran documentation #113

Closed pseewald closed 5 years ago

pseewald commented 6 years ago

Dear Eduard, I added documentation on how to use the new Fortran bindings to the Programmer's Manual. I hope you don't mind that I removed some of the existing documentation, however I left the instructions on how to (possibly) use Libint from older Fortran standards.

The only thing missing regarding documentation would be to mention in the Wiki how to compile the Fortran bindings. Probably you should add the instructions I mentioned in #94:

After generating a libint library

cd libint-2.x.y
./configure --enable-fortran FC=... FCFLAGS=...
make
make fortran
make install

This compiles a Fortran example in fortran subdirectory and installs the libint_f.mod file in include.