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Table of contents

• Table of contents
• Docker Image
• Compiled from source
• Command line flags
  • Reading in from previous job

Docker Image

Once you successfully download the ChronusQ image, you can run it through:

docker run -v <local_dir>:/home/chronusq uwligroup/chronusq <input_file>

-v means mounting a local directory (<local_dir>) to /home/chronusq in the image. For example, if you had an input file named input_file.inp in a directory called "/home/myusername/test_cq", you would run:

docker run -v /home/myusername/test_cq:/home/chronusq uwligroup/chronusq input_file.inp

If you are running docker run in the same directory as the input file, you can replace the <local_dir> with the current directory, simplifying the invocation to

docker run -v ${PWD}:/home/chronusq uwligroup/chronusq input_file.inp

-t is available if you intend to execute docker images from a specific version.

Note that the ChronusQ Docker images are not compiled with MPI, so currently CCSD is disabled in those images.

Compiled from source

Once ChronusQ has been compiled and installed, running a job is very simple. Just run the following on your command line where molecule.inp is your input file:

chronusq molecule.inp

If you have built but have not installed ChronusQ, there is a symlink created to the executable in the root of your build directory. To use this, replace chronusq with ./chronusq.

Command line flags

ChronusQ can accept a limited number of command line arguments following the invocation. (in place of the input file) Each of these flags should be followed with a space, then the name of the file expected.

Using a combination of these flags, you can customize where you want any of your output to go. This can be particularly helpful if you want to redirect the binary file or output file to local scratch space on a cluster. For example:

chronusq -i molecule.inp -b /tmp/molecule.bin -o /tmp/molecule.out

Reading in from previous job

Let's say we want to run ChronusQ using an SCF result from a previous calculation, with the old density matrix. In the new input file molecule_new.inp we can add the following keyword to the [SCF] section:

[SCF]
guess = readden

Now all we have to do is specify the old .bin file upon invocation of ChronusQ like so:

<invocation command> -i molecule_new.inp -z molecule_old.bin

where <invocation command> is either chronusq for source builds or the docker run invocation for Docker images.