Adding explicit input occupancies and stabilizing virtual states in moldft #307
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
|
Cool! I was wanting exactly that. I will be able to look at the PR this
weekend ... I just arrived in Japan and am buried with proposal stuff.
Also note I fixed a bug in the orthog related to virtuals so they should
now converge just fine assuming u r using canonical solver which is forced
if nva or b are nonzero.
…On Wed, Jan 9, 2019, 4:02 AM lratcliff ***@***.*** wrote:
-
Added the option of explicitly specifying the input occupancies in
moldft, enabling core hole calculations.
-
Changed the scheme for gradually decreasing the number of requested
virtual states from reducing by a factor to a fixed step. Increases
flexibility and stability.
------------------------------
You can view, comment on, or merge this pull request online at:
#307
Commit Summary
- Adding option for explicit input occupancies in moldft, e.g. for
core hole calculations
- More stable approach to gradual decreasing virtual states in moldft
File Changes
- *M* src/apps/chem/CalculationParameters.h
<https://github.com/m-a-d-n-e-s-s/madness/pull/307/files#diff-0> (64)
- *M* src/apps/chem/SCF.cc
<https://github.com/m-a-d-n-e-s-s/madness/pull/307/files#diff-1> (51)
- *M* src/apps/chem/SCF.h
<https://github.com/m-a-d-n-e-s-s/madness/pull/307/files#diff-2> (62)
Patch Links:
- https://github.com/m-a-d-n-e-s-s/madness/pull/307.patch
- https://github.com/m-a-d-n-e-s-s/madness/pull/307.diff
—
You are receiving this because you are subscribed to this thread.
Reply to this email directly, view it on GitHub
<#307>, or mute the thread
<https://github.com/notifications/unsubscribe-auth/AHMgPSL6ktjyIJ64O6AMPDEiz2dlphk8ks5vBOtOgaJpZM4Z2FYs>
.
|
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.
Added the option of explicitly specifying the input occupancies in moldft, enabling core hole calculations.
Changed the scheme for gradually decreasing the number of requested virtual states from reducing by a factor to a fixed step. Increases flexibility and stability.