###########################################
He+CO2, Coupled channels and coupled states
###########################################

Coupled channels calculation for He+CO\ :sub:`2`, 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