Adding an input keyword to set density thresholds in DFT calculations #5659
Conversation
This file contains hidden or 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
kirk0830
reviewed
Dec 2, 2024
Comment on lines
22
to
25
| double XC_Functional::dens_threshold = 1.0e-10; | ||
| double XC_Functional::zeta_threshold = dens_threshold; | ||
| double XC_Functional::grho_threshold = dens_threshold; | ||
| double XC_Functional::tau_threshold = dens_threshold; |
Collaborator
There was a problem hiding this comment.
hi, I have on major and two minor comments here.
the major one is, your change indicate all these four thresholds are correlated. Is this always true? if not, you can use the "dens_threshold" as default for the latter three.
the other two minor are:
- for you abbreviate the "density" as "dens", you can also use "thr" instead of the full name "threshold". The use of "thr" can refer to QE, like conv_thr, force_thr, etc.
- you name variables with some inconsistency. You denote the density as "dens" but use physical symbol name like "tau", "zeta", "grho" in the following. For it is under the context of "XC", so it is okay to use "rho" instead, say, "rho_thr", "grho_thr", "zeta_thr" and "tau_thr".
Comment on lines
32
to
34
| void XC_Functional::set_xc_ingred_thrs(double _thr_in) | ||
| { | ||
| hybrid_alpha = alpha_in; | ||
| XC_Functional::dens_threshold = _thr_in; |
Collaborator
There was a problem hiding this comment.
Suggested change
| void XC_Functional::set_xc_ingred_thrs(double _thr_in) | |
| { | |
| hybrid_alpha = alpha_in; | |
| XC_Functional::dens_threshold = _thr_in; | |
| void XC_Functional::set_xc_ingred_thrs(const double& thr) | |
| { | |
| XC_Functional::dens_threshold = thr; |
| this->add_item(item); | ||
| } | ||
| { | ||
| Input_Item item("xc_dens_thr"); |
Collaborator
There was a problem hiding this comment.
you can check if there is similar design in other codes. For cp2k, I find these:
- https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_RHO
- https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_RHO_GSPACE
- https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS.html#CP2K_INPUT.FORCE_EVAL.DFT.QS.EPS_RHO_RSPACE
| bool gamma_only = false; ///< for plane wave. | ||
| int scf_nmax = 100; ///< number of max elec iter | ||
| double scf_thr = -1.0; ///< \sum |rhog_out - rhog_in |^2 | ||
| double xc_dens_thr = 1.0e-10; ///< threshold for density and other DFT ingredients to toss away in DFT calculation. |
Collaborator
There was a problem hiding this comment.
will xc_rho_thr be better?
BariumOxide13716
changed the title
Collaborator
|
Reopen it if needed |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
3 participants
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.
Reminder
Linked Issue
Fix #5594
Unit Tests and/or Case Tests for my changes
What's changed?
This PR adds a new input keyword to set the thresholds of DFT ingredients.
This is a work in progress as the unit tests are not checked yet. I will finalize this PR after all necessary unit tests are done.
Any changes of core modules? (ignore if not applicable)