Skip to content

Fix the sign of vector weighted densities in cartesian and cylindrical geometry #120

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
prehner merged 2 commits into from
Jan 23, 2023
Merged

Fix the sign of vector weighted densities in cartesian and cylindrical geometry #120

Changes from 1 commit
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
a399311
Fix the sign of vector weighted densities in cartesian and cylindrica…
prehner Jan 22, 2023
9e60ee5
add changelog entry
prehner Jan 22, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
Prev Previous commit
add changelog entry
  • Loading branch information
@prehner
prehner committed Jan 22, 2023
commit 9e60ee5bd366377b17db406b5cf6e2754139d503
3 changes: 3 additions & 0 deletions feos-dft/CHANGELOG.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -17,6 +17,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- Renamed the parameter `beta` of the Picard iteration and Anderson mixing solvers to `damping_coefficient`. [#75](https://github.com/feos-org/feos/pull/75)
- Removed generics for units in all structs and traits in favor of static SI units. [#115](https://github.com/feos-org/feos/pull/115)

### Fixed
- Fixed the sign of vector weighted densities in Cartesian and cylindrical geometries. The wrong sign had no effects on the Helmholtz energy and thus on density profiles. [#120](https://github.com/feos-org/feos/pull/120)

## [0.3.2] - 2022-10-13
### Changed
- The 3D DFT functionalities (3D pores, solvation free energy, free-energy-averaged potentials) are hidden behind the new `3d_dft` feature. For the Python package, the feature is always enabled. [#51](https://github.com/feos-org/feos/pull/51)
Expand Down