Add charge and uhf information into setup #960
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
Signed-off-by: albert <[email protected]>
awvwgk
reviewed
Feb 2, 2024
src/scf_module.F90
Outdated
| @@ -479,6 +479,8 @@ subroutine scf(env, mol, wfn, basis, pcem, xtbData, solvation, & | |||
| write(env%unit,scifmt) "-> SCF convergence ",scfconv, "Eh " | |||
| write(env%unit,scifmt) "-> wf. convergence ",qconv, "e " | |||
| write(env%unit,dblfmt) "Broyden damping ",set%broydamp," " | |||
| write(env%unit,intfmt) "net charge ",set%ichrg | |||
There was a problem hiding this comment.
Is this or mol%chrg actually used?
There was a problem hiding this comment.
yeah, in principle mol%chrg is set based on the set%ichrg value, but it might be more logical to retrieve this information from mol directly.
There was a problem hiding this comment.
Thank you for the suggestion; I've updated the PR accordingly.
Signed-off-by: albert <[email protected]>
awvwgk
approved these changes
Feb 4, 2024
gorges97
pushed a commit
to gorges97/xtb
that referenced
this pull request
Mar 27, 2024
* Add charge and uhf information into setup Signed-off-by: albert <[email protected]> * change set to mol Signed-off-by: albert <[email protected]> --------- Signed-off-by: albert <[email protected]> Signed-off-by: Johannes Gorges <[email protected]>
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Outdated suggestions cannot be applied.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.
No description provided.