Add 'ignore_state' in Launda-Zener hopping #185
Merged
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
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #185 +/- ##
==========================================
- Coverage 91.90% 91.87% -0.03%
==========================================
Files 47 47
Lines 6743 6758 +15
Branches 757 761 +4
==========================================
+ Hits 6197 6209 +12
- Misses 534 537 +3
Partials 12 12
Flags with carried forward coverage won't be shown. Click here to find out more.
|
danielhollas
force-pushed
the
lz-ignore-state
branch
from
189e55b to
48d32f9
Compare
danielhollas
changed the title
danielhollas
commented
Nov 6, 2024
| @@ -68,12 +68,6 @@ program abin | |||
| write (stdout, '(A)') 'Job started at: '//trim(get_formatted_date_and_time(time_start)) | |||
| write (stdout, *) '' | |||
|
|
|||
| ! LZ warning for too many states | |||
| if (ipimd == 5 .and. (nsinglet_lz > 2 .or. ntriplet_lz > 2)) then | |||
There was a problem hiding this comment.
Moved this check to lz_init
danielhollas
commented
Nov 6, 2024
| @@ -68,31 +68,6 @@ subroutine write_sh_data(nstate, tocalc) | |||
| close (u) | |||
| end subroutine write_sh_data | |||
|
|
|||
| subroutine write_lz_data(nstate, nsinglet, ntriplet, tocalc) | |||
There was a problem hiding this comment.
Moved to mod_lz so that nsinglet_lz and ntriplet_lz can be private
danielhollas
commented
Nov 6, 2024
| @@ -177,7 +241,8 @@ subroutine lz_hop(x, y, z, vx, vy, vz, fxc, fyc, fzc, amt, dt, eclas, chpot) | |||
|
|
|||
| do ist1 = ibeg, iend | |||
| if (ist1 == ist) cycle | |||
| ! only closest states are considered for hopping | |||
| if (ist1 == ignore_state) cycle | |||
There was a problem hiding this comment.
This is the important bit!
danielhollas
commented
Nov 6, 2024
| if [[ -e input.in2 ]];then | ||
| $ABINEXE -i input.in2 >> $ABINOUT 2>&1 || true | ||
| # for testing restart, only execute if previous run did not fail | ||
| if [[ -f input.in2 && $? -eq 0 ]]; then |
There was a problem hiding this comment.
It was annoying that even if a test failed, we were still running this second simulation (which is bound to fail as well)
JanosJiri
approved these changes
Nov 7, 2024
suchanj
approved these changes
Nov 7, 2024
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.
Another small bug (or perhaps rather a missing feature) found by Jack Taylor. Sometimes we want to calculate more electronic state (e.g. to make CASSCF more stable) but do not want to consider them in hoping algorithms. A prototypical example is simulating ethylene with SA3-CAS(2,2) starting from S1 and wanting to prevent hops to S2.
Also a minor refactoring to make more LZ stuff private to the
mod_lzmodule.