From 59eb2d3ea4f8c51de260019de2adb1dc00da4f3d Mon Sep 17 00:00:00 2001 From: Ben Hourahine Date: Mon, 23 May 2022 09:06:04 +0100 Subject: [PATCH] MPI document strcture --- docs/parallel/mpi.rst | 36 +++++++++++++++++++++++++++++++++++- 1 file changed, 35 insertions(+), 1 deletion(-) diff --git a/docs/parallel/mpi.rst b/docs/parallel/mpi.rst index 2bfaf026..686cb751 100644 --- a/docs/parallel/mpi.rst +++ b/docs/parallel/mpi.rst @@ -1,6 +1,10 @@ +.. _sec-mpi: + MPI parallel calculations ========================= +Architecture +------------ Groups ------ @@ -9,6 +13,36 @@ Groups calculations with spin polarisation and/or k-points. +Solvers +------- + +ScaLAPACK solvers +^^^^^^^^^^^^^^^^^ + +The `QR`, `DivideAndConquer` and `RelativelyRobust` dense ScaLAPACK +eigensolvers are available. However, if possible, we suggest using the +ELSI solvers for their better performance and capabilities. + ELSI solvers ------------- +^^^^^^^^^^^^ + ++--------------------+--------------------+--------------------+--------------------+ +|Solver |Use case |Scaling with atoms |Eigenvalues | ++--------------------+--------------------+--------------------+--------------------+ +|ELPA |General (dense) |O(N :sup:`3` ) |available | ++--------------------+--------------------+--------------------+--------------------+ +|PEXSI |General (sparse) |O(N :sup:`2` ) -- |not available | +| | |O(N) | | ++--------------------+--------------------+--------------------+--------------------+ +|NTPoly |Better for gapped |O(N) |not available | +| |systems (sparse) | | | ++--------------------+--------------------+--------------------+--------------------+ + + +Examples +-------- + +Transport calculations +---------------------- +For :ref:`electronic transport `, MPI parallelism is also supported.