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@@ -11,3 +11,4 @@ Parallel usage of DFTB+ | |
amdahl.rst | ||
compiling.rst | ||
benchmarking.rst | ||
mpi.rst |
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MPI parallel calculations | ||
========================= | ||
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Groups | ||
------ | ||
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* Use of the `Groups` keyword in DFTB+ to improve scaling and efficiency for | ||
calculations with spin polarisation and/or k-points. | ||
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ELSI solvers | ||
------------ | ||
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