Integration test: matrix tiling of B-spline orbitals

QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

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Integration test: matrix tiling of B-spline orbitals #575

Open jtkrogel opened 6 years ago

ye-luo commented 6 years ago

Since we have the diamond 2x1x1, we might need just a unit test.

prckent commented 6 years ago

I think this is covered by diamond 2x1x1. However if there is some part of the tiling machinery we are not covering, the test should be expanded.

jtkrogel commented 6 years ago

Not sure. My naive impression is that tiling by an integer number in a single direction is easier to get right (even in the face of errors) than tiling by an arbitrary matrix.

jtkrogel commented 6 years ago

There is a reasonable candidate for this: a 4 atom carbon diamond cell (cubic) tiled from a 2 atom fcc cell. Luke created an example for this in 2013 and it could be imported directly as a test.

Reference data exists to 1 mHa (VMC/DMC) and the wavefunction file is only 880K.

prckent commented 6 years ago

Would it be possible to unit test the tiling? i.e. check that the correct consistent values are obtained at different equivalent (tiled) points in space?