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MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Bug in DFT Hessian calculation with MPI #374

Closed stigrj closed 3 years ago

stigrj commented 3 years ago

The new MPI parallelized version of XC Hessian fails with mpi::orb_size > 1 with error message

Error: expand_nodes(), line 173: Size mismatch

from xc_utils.cpp::expand_nodes. It does not get the expected number of input functions vs data points in the case of XC Hessian.

stigrj commented 3 years ago

Error is triggered in the unit test

mpirun -np 4 bin/mrchem-tests [xc_hessian_lda]

but also in real-world response calculations, e.g Properties { polarizability = true } with any type of DFT functional.