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Fortran test failed #351

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antoscha opened this issue Nov 29, 2024 · 0 comments
Open

Fortran test failed #351

antoscha opened this issue Nov 29, 2024 · 0 comments

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@antoscha
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17/18 Test: libint2/fortran_test/run
Command: "/build/libint2/src/build_libint/libint-2.9.0/build/fortran_test-libint2"
Directory: /build/libint2/src/build_libint/libint-2.9.0/build
"libint2/fortran_test/run" start time: Nov 29 18:41 EET
Output:
----------------------------------------------------------
Elem 4 di= 0, : C = -0.0038188511125204563, Fortran = -0.003818851112520442, rel_error = 3.7475848770032397e-15

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
fortran_test-libint2 is a Catch v2.13.10 host application.
Run with -? for options

-------------------------------------------------------------------------------
Fortran ERI
-------------------------------------------------------------------------------
/usr/src/debug/libint2/build_libint/libint-2.9.0/fortran/test-eri.cc:547
...............................................................................

/usr/src/debug/libint2/build_libint/libint-2.9.0/fortran/test-eri.cc:583: FAILED:
  REQUIRE( test_eri_c_f(contrdepth, am1, c1, alpha1, A, am2, c2, alpha2, B, am3, c3, alpha3, C, am4, c4, alpha4, D, deriv_order, threshold) )
with expansion:
  false

===============================================================================
test cases: 1 | 1 failed
assertions: 1 | 1 failed

Arch Linux, clang version 18.1.8, GNU Fortran 14.2.1
Configure:

configure \
    --enable-eri=1 \
    --enable-eri2=1 \
    --enable-eri3=1 \
    --enable-fma=yes \
    --with-max-am=5 \
    --with-eri-max-am=5,4 \
    --with-eri2-max-am=7,6 \
    --with-eri3-max-am=7,6 \
    --with-opt-am=3 \
    CC=clang \
    CXX=clang++

CMake:

  cmake \
    -B build \
    -S . \
    -D CMAKE_INSTALL_PREFIX=/usr \
    -D CMAKE_C_COMPILER=clang \
    -D CMAKE_CXX_COMPILER=clang++ \
    -D ENABLE_FORTRAN=ON \
    -D LIBINT2_PYTHON=ON \
    -D LIBINT2_BUILD_SHARED_AND_STATIC_LIBS=ON \
    -G Ninja \
    -W no-dev
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