Skip to content

Conversation

@JonathonMisiewicz
Copy link
Contributor

Dev notes & details

  • Remove an unused diagonalization method in detci. Part of 2640.

Status

  • Ready for review
  • Ready for merge

@JonathonMisiewicz JonathonMisiewicz added cleanup For issues where the goal is to make Psi4 a little cleaner. detci For issues with the DETCI module. labels Nov 16, 2022
@JonathonMisiewicz JonathonMisiewicz added this to the Psi4 1.7 milestone Nov 16, 2022
@TiborGY TiborGY mentioned this pull request Nov 17, 2022
2 tasks
The ``SEM`` method is the most robust, but it also
requires $2NM+1$ CI vectors on disk, where $N$ is the maximum number of
iterations and $M$ is the number of roots. -*/
options.add_str("DIAG_METHOD", "SEM", "RSP DAVIDSON SEM");
Copy link
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

It looks like SEMTEST hasn't been accessible except through recompile.

Removal is fine by me, but I agree CDS needs final say wrt utility of this mode.

Copy link
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

This is ok.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

cleanup For issues where the goal is to make Psi4 a little cleaner. detci For issues with the DETCI module.

Projects

None yet

Development

Successfully merging this pull request may close these issues.

5 participants