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Fortran interface: fix dimensions of 3-center ERI function pointer arrays #127

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merged 8 commits into from May 14, 2019

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commented May 9, 2019

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

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commented May 9, 2019

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

looks fine, thanks. slightly amended.

evaleev and others added some commits May 9, 2019

Update Fortran documentation
- hint on reverse index order for multidimensional arrays
- mention that macros in libint2_params.h may be needed in Fortran
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commented May 10, 2019

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.

BIND(C) :: libint2_build_3eri
#if INCLUDE_ERI3 >= 1
TYPE(C_FUNPTR), DIMENSION(0:libint2_max_am, 0:libint2_max_am, 0:libint2_max_am_3eri1), &
TYPE(C_FUNPTR), DIMENSION(0:libint2_max_am_default1, 0:libint2_max_am_default1, 0:libint2_max_am_3eri1), &

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pseewald May 10, 2019

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I get a compilation error here because the macro LIBINT2_MAX_AM_default1 is not defined. Inspection of libint2_params.h reveals that LIBINT2_MAX_AM_default is defined but not LIBINT2_MAX_AM_default1. To reproduce:

../configure --enable-eri=1 --enable-eri3=1 --with-max-am=4 --with-eri-max-am=5,4 --with-eri3-max-am=5,4 --with-opt-am=3 --enable-generic-code --disable-unrolling

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evaleev May 13, 2019

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should be fixed now 🤞

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pseewald May 14, 2019

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It is fixed indeed, thank you!

@evaleev evaleev merged commit 5458ab2 into evaleev:master May 14, 2019

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