Skip to content

Commit

Permalink
Update changelog
Browse files Browse the repository at this point in the history
  • Loading branch information
sunqm committed Dec 4, 2024
1 parent df6e876 commit 06648aa
Show file tree
Hide file tree
Showing 2 changed files with 13 additions and 1 deletion.
3 changes: 2 additions & 1 deletion CHANGELOG
Original file line number Diff line number Diff line change
Expand Up @@ -4,10 +4,11 @@ PySCF-Forge 1.0.2 (2024-12-04)
- Parity Violating contributions to energy
- Particle-particle random phase approximation (ppRPA)
- New libxc interface that allows the modification to XC functional parameters
- Density coherence functional methods
- Multi-configuration density-coherence functional methods
* Improvments
- The ECP section in the TREXIO interface.
- The treatments of contracted basis functions in the TREXIO interface.
- TREXIO converter for PBC systems at Gamma point.
- Users can register determinant into trexio format.


Expand Down
11 changes: 11 additions & 0 deletions pyscf/mcdcft/dcfnal.py
Original file line number Diff line number Diff line change
Expand Up @@ -13,6 +13,17 @@
# See the License for the specific language governing permissions and
# limitations under the License.
#

'''
Multiconfiguration Density-Coherence Functional Theory
Reference:
[1] Multiconfiguration Density-Coherence Functional Theory
Dayou Zhang, Matthew R. Hermes, Laura Gagliardi and Donald G. Truhlar
J. Chem. Theory and Comput. 2021 17 (5), 2775-2782
DOI: 10.1021/acs.jctc.0c01346
'''

from pyscf.lib import logger
from pyscf import dft, lib
from pyscf.dft2 import libxc
Expand Down

0 comments on commit 06648aa

Please sign in to comment.