qdet I/O in json file

[doronwu]

Hello,

I recently tried to compute qdet calculation with large active space. I have successfully computed active space of (~125 orbital and ~180electron) with the same parallelization setting and it doesn't have this issue.
But, for active space (~135 orbital and ~180electron), I found an issue that the output file said the calculation was done and slurm out didn't show any error, however, the "completed" in json file was still false, and the matrix elements were not printed completely.

I wonder if you have the issue before and how do you fix the issue.

Doron

[vyu16]

This is likely due to a limitation of the JSON library used in WEST. In principle this could be avoided by writing the QDET data to separate files. However, we generally discourage using more than 100 orbitals in the active space, which somewhat makes the embedding lose its advantage in terms of efficiency. That said, if you would still like to explore very large active spaces, you can modify a few lines of the code to output the QDET data in any format better suited to your needs.

[doronwu]

I see! I have modified the code to directly generate FCIDUMP file for CI calculation.

Thank you.