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HKQM.jl

Documentation for HKQM.jl

Installation

Installed with Julia package manager. From the Julia REPL, type ] to enter the Pkg REPEL more and run

pkg> add https://github.com/tjjarvinen/HKQM.jl

To test install type

pkg> test HKQM

Running with CPU

With CPU there are two things that define how many threads are used Julia number of threads and BLAS number of threads. This option affects on how many cores tensor contractions are done.

From these Julia number of threads can be defined on startup with -t option. It can be checked once started with command

Base.Threads.nthreads()

The second option is how many threads BLAS is using. This can be find out with command

using LinearAlgebra
LinearAlgebra.BLAS.get_num_threads()

Setting up number of threads for BLAS is done with

LinearAlgebra.BLAS.set_num_threads(n)

Number of Processes

Number of Processes defines how many instances of Poisson/Helmholtz Greens functions are run on parallel. That is how many orbitals are updated in parallel. You do not want this option to be higher than number of orbitals. Ideally number of orbitals can be divided by number or processes.

When done on same computer Julia can be started with option -p that defines number of processes used in calculation. See documentation for details. Alternatively you can use Distributed package to start more processes

using Distributed

addprocs(n)

Number of worker processes can found out by typing

nworkers()

Package Extension

Package extensions are in place for