Closed edoapra closed 2 years ago
Anyone know if DRA is actually being used anywhere?
Anyone know if DRA is actually being used anywhere?
Yes, unfortunately we use them (not sure why) in NWChem. E.g. https://github.com/nwchemgit/nwchem/blob/92e30f0323ab29e41db84db1e5826bd0d17d4a6d/src/nwdft/lr_tddft/tddft_energy.F#L264
It was running NWChem that I have discovered this issue.
It would be interesting to profile usage to see if there would be any negative impact of just replacing DRA with GA everywhere.
We could certainly remove the usage in TCE. It has no value there.
It would be interesting to profile usage to see if there would be any negative impact of just replacing DRA with GA everywhere.
We could certainly remove the usage in TCE. It has no value there.
Yes, I believe the same could be said of its use in the TDDFT and Hessian code. We still use DRA there because
When using Disk Resident Arrays on the latest MacOS Monterey on M1 CPUs, the current Fortran to C interface fails to detect the length of string variables.
The current Fortran to C interface uses the hidden argument string length approach that has always worked up to this case.
I have generated a workaround that uses
strlen()
when the string length is passed as zero.A better solution would be to use Fortran90 ISO C binding.