Fix the Libcint interface

GQCG / GQCP

The Ghent Quantum Chemistry Package for electronic structure calculations

https://gqcg.github.io/GQCP/

GNU Lesser General Public License v3.0

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Open guacke opened 4 years ago

guacke commented 4 years ago

Describe the bug The Libcint interface leads to segmentation faults on the Docker infrastructure.

To Reproduce Run the unit test as standalone

Operating system

Additional context This issue is related to the problems reported in issue #597.

lelemmen commented 4 years ago

As discussed, the issue is probably due to CINT_gto_norm and the "number of contractions" inside the Libcint environment.

The related two tests in IntegralCalculator_test.cpp should be re-enabled.