libGridXC 0.7 "libxc"
Full libxc interface
Milestone information
- Project:
- libGridXC
- Series:
- trunk
- Version:
- 0.7
- Code name:
- libxc
- Released:
- Registrant:
- Alberto Garcia
- Release registered:
- Active:
- Yes. Drivers can target bugs and blueprints to this milestone.
Activities
- Assigned to you:
- No blueprints or bugs assigned to you.
- Assignees:
- No users assigned to blueprints and bugs.
- Blueprints:
- 1 Implemented
- Bugs:
- No bugs are targeted to this milestone.
Download files for this release
Release notes
0.7.6 (2017-11-02):
Fix variable name in non-libxc code blocks in atomxc and cellxc
0.7.5 (2017-10-30):
Improve performance with libxc by instantiating objects outside the grid loop
0.7.4 (2017-10-30):
Fix two serious bugs in the libxc interface. **Please Update**
0.7.3 (2017-08-01):
Use explicit loops in cellxc to avoid temporaries
0.7.2: Use more robust algorithms by default in the non-collinear case
Enhance the libxc interface
The "setxc" suite has been extended:
- A new routine setxc_libxc_ids provides a simpler interface to setxc
when the libxc codes are known. For example:
call setxc_libxc_
sets up PBE exchange and correlation.
- New extended "author" string codes for libxc functionals of the form
LIBXC-
where the symbolic name is optional if NNNN is a valid libxc code,
or is used to determine the code if NNNN is zero. So:
LIBXC-0101
LIBXC-
are valid specifications for PBE exchange.
Changelog
This release does not have a changelog.
1 blueprint and 0 bugs targeted
| Blueprint | Priority | Assignee | Delivery | |
|---|---|---|---|---|
| Incorporate interface to libxc library | Incorporate interface to libxc library | 3 Medium | 11 Implemented | |
