He+CO2, Coupled channels and coupled states

Coupled channels calculation for He+CO₂, where CO:sub:2 bending is included.

The jobs contain a flag to switch off the Coriolis coupling to give the coupled-states approximation. This is for test purposes only, since the code does not take advantage of the possible speed up.

Quick start

Initialize a directory from where to run:

cd /scratch/$USER
RUN=HeCO2_v17
mkdir "$RUN"
git clone lilo:/vol/thchem/git/HeCO2_CC "$RUN"
cd "$RUN"

The fil par1.json contains all parameters needed for a complete run. Inspect the file using the jq command:

jq < par1.json

All files used in this run - scripts, input files, output files - will get a logical name. To make the names unique they will all start with a specific string, called the name space. The name space is set in the NS field in par1.json, which you can extract with:

jq -r .NS < par1.json     # "-r" means "raw", show string without quotes
# example NS: HeCO2/cc/v16

If you change any of the parameters in par1.json make sure to modify the NS field, so you will not overwrite other projects.

A test should take a few minutes:

./bat1.sh

This runs three scripts: * job1.sh - setup and expand potential * job2.sh - setup monomer Hamiltonian * job3.sh - compute angular matrix elements of potential

Define files needed for run:

./bat2.sh

Check with:

Fd ls               # this shows all files
Fd ls %v17%         # list all files containing ``v17``
Fd ls -l %v17%      # show all details

Check generate list of jobs (Jtots/parities):

./bat3.sh

Look at the table of jobs:

Jb ls

Run a single jobs to see if things work:

./bat4.sh -o

Submit slurm:

./sbat4.sh

Check jobs:

squeue -u $USER