This repository has been archived by the owner on Sep 28, 2021. It is now read-only.
Gaussian checkpoint writer #649
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
|
@votca-bot format |
|
@votca-bot copyright |
JensWehner
suggested changes
Jan 18, 2021
JensWehner
reviewed
Jan 19, 2021
JensWehner
reviewed
Jan 19, 2021
Co-authored-by: Jens <jenswehner@gmail.com>
Co-authored-by: Jens <jenswehner@gmail.com>
|
@votca-bot changelog: implement fchk writer |
Codecov Report
@@ Coverage Diff @@
## master #649 +/- ##
========================================
+ Coverage 53.1% 53.3% +0.2%
========================================
Files 292 296 +4
Lines 27867 28064 +197
========================================
+ Hits 14798 14978 +180
- Misses 13069 13086 +17
Continue to review full report at Codecov.
|
|
@votca-bot format |
|
@votca-bot format |
JensWehner
approved these changes
Jan 20, 2021
Sign up for free
to subscribe to this conversation on GitHub.
Already have an account?
Sign in.
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Outdated suggestions cannot be applied.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.
A new tool that converts a .orb file to a .fchk (formatted gaussian checkpoint) file, fix #617.
The file specification for the .fchk file on the Gaussian website is very limited, the email from the gaussian people helped a bit, but also didn't contain everything I needed. What I did to get the order, multipliers etc. right is run a dft calculation with psi4, run exactly the same calculation with xtp and compare the votca generated .fchk file with the .fchk output file of psi4. Hence if the psi4 implementation is correct, this one is as well. I couldn't think of any other way to verify the correctness of the implementation. If someone has a good idea please let me know.
Also I still need to add a unit test.