TDDFT2019

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These are the instructions for the Octopus tutorial for the 2019 TDDFT School at Rutgers University.

Installing Octopus

To start, login to cori.nersc.gov. When you are there, download the precompiled Octopus binary with the command

wget -O octopus_cori_tddft2019.tar.gz http://www.tddft.org/programs/octopus/down.php?file=octopus_cori_tddft2019.tar.gz

Once you have the tarball, extract the files with

tar -xvzf octopus_cori_tddft2019.tar.gz

it is VERY IMPORTANT that you do this directly in your home directory.


Now load the environment variables so that Octopus can run correctly

source $HOME/octopus/load_octopus.sh

Now you should have the octopus command in your path.


Running

Submit this interactive request:

salloc -q interactive -C knl -t 1:00:00 -N 1


And then (right now after just 20s!) you end up on the node that you are being given and run:

source $HOME/octopus/load_octopus.sh


Change directory to where the input is, and then:

srun octopus

Doing the tutorials

Now we are ready to do the tutorials. First, let's learn a bit about Octopus:

Getting started

Basic input options

Total energy convergence

Now we can move to do TDDFT calculations

Time-dependent propagation

Optical response

Once you are done, or if you have some special interest check all the Octopus Tutorials for some other things the code can do.