Skip to content

RIXS| Open-Shell#4533

Merged
juerghutter merged 9 commits intocp2k:masterfrom
BelizSertcan:rixs
Nov 14, 2025
Merged

RIXS| Open-Shell#4533
juerghutter merged 9 commits intocp2k:masterfrom
BelizSertcan:rixs

Conversation

@BelizSertcan
Copy link
Member

This PR

  • Enables RIXS calculations with UKS and ROKS
  • Fixes dipole moment calculation (was incorrectly squared)
  • Adds excited atom index to RIXS output printing
  • Updates XAS excitation energy matcher name
  • Fixes memory leak in TDDFT where ao_ao_fm_struct was created but only released when do_eigen=.TRUE. This leak was found for TDDFT+ROKS, where there was no test coverage.
  • Adds test coverage for ROKS+TDDFT

@BelizSertcan
Copy link
Member Author

Once in a while, the test QS/regtest-gapw-4/CO_xastpxfh_150Ry.inp was failing on the local machines due to some numerical inconsistency:
"Difference too large: 4.04e-12 > 4e-12".

It was consistently calculating -92.8473936558286 while the reference value is -92.84739365620344. Should we maybe reduce the threshold slightly?

@hfp
Copy link
Member

hfp commented Nov 13, 2025

It was consistently calculating -92.8473936558286 while the reference value is -92.84739365620344. Should we maybe reduce the threshold slightly?

It is possible to adjust the Gold value or (alternatively) the margin. Calibrating the Gold value is more ambitious because the "correct" value aka Gold is usually taken from some SDBG run and then the margin is widened based on PDBG and others. If you adjust the Gold value, you get risk the "error" returns.

@juerghutter juerghutter merged commit f56c6e3 into cp2k:master Nov 14, 2025
41 checks passed
@BelizSertcan
Copy link
Member Author

psmp test passes with --mpiranks 1
i haven't found the source of the error

BelizSertcan added a commit to BelizSertcan/cp2k that referenced this pull request Nov 24, 2025
BelizSertcan added a commit to BelizSertcan/cp2k that referenced this pull request Feb 5, 2026
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

3 participants