SOC absorption for TDDFPT #2859
Merged
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
mkrack
reviewed
Jul 13, 2023
src/input_cp2k_properties_dft.F
Outdated
| n_keywords=2, n_subsections=0, repeats=.FALSE.) | ||
|
|
||
| CALL keyword_create(keyword, __LOCATION__, name="SINGLETT", & | ||
| description="Number of singlett states", & |
There was a problem hiding this comment.
I think singlet and triplet is the correct spelling.
There was a problem hiding this comment.
Thank you very much, you are absolutely right. This error should be resolved now.
mkrack
reviewed
Jul 13, 2023
| INTEGER :: soc_singlett | ||
| ! Number of triplett states to be used | ||
| INTEGER :: soc_triplett | ||
| ! |
There was a problem hiding this comment.
Thank you. This error should be resolved now.
tddfpt_soc is initializied SOC Moduele has been inizializied. SOC elements are calculated in atomic orbitals and can be written into an output-file SOC elements can now be calcualted for restricted closed shell systems Checkpoint for Spin orbit coupling for valence elecetrons. Framework for restricted closed shell. back to own branch get closer to the current master Get closer to master branch There will be a warning if there are too many excited states for a set of orbitals Bugfix SOC-splittings and Oscillator strength Memory Optimization for excitation energies and fist soc output in main file RCS-SOC Implemtaion in tddft using all orbitals Bugfix Grids rebase prep rebase prep debug Rebase and minor bug-fixes Debug kernel within tddfpt_energy Debug sub-communicators in qs_tddfpt_soc.f Add splittings and more control over output State of the debug Backup before rebase REBASE and transfer from debug_tmp to main feature (fixes of the osc) psmp bug again removed unused varibles rm unused SOME printout debug Regtests for GAPW TDDFPT+SOC REGTESTS Regtests debug prettify rebase and make thing clean prettify moved subroutine soc_contract_evect to qs_tddfpt2_soc_utils.F Additional Regtests Additional Regtests Edit Regtests debug
Tarandin
force-pushed
the
soc_absorption
branch
5 times, most recently
from
5810b3b
to
d858cd1
Compare
|
Shall we (squash) merge this? |
Merged
fstein93
added a commit
that referenced
this pull request
Sep 8, 2023
This PR fixes the TDDFPT restart functionality broken since PR #2859. Adds a regtest testing the restart functionality.
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
We, @annahehn and I, have implemented a probational SOC correction for the tddfpt2 module. Basically, we changed the sums used in the xas_tdp module to use all Orbitals. We checked our implementation against a benchmark used by Christel M. Marian et al. (https://doi.org/10.1021/acs.jctc.6b01122) with reasonable deviations for 11 out of 14 small molecules. For the remaining three, dithiin, furan and quinoxaline, the corresponding excitations could not be identified.