Fortran interface: fix dimensions of 3-center ERI function pointer arrays

evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics

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Closed pseewald closed 5 years ago

pseewald commented 5 years ago

I noticed that the dimensions of libint2_build_3eri were still not correct in the Fortran wrapper, this should finally fix it.

evaleev commented 5 years ago

is this a row-vs-col-major issue?

looks fine, thanks. slightly amended.

pseewald commented 5 years ago

is this a row-vs-col-major issue?

Yes exactly. Since this is important to know when using libint in Fortran, I updated the documentation with a hint.

looks fine, thanks. slightly amended.

Thank you.