Merge pull request #88 from sunqm/bump-version-1.0.2

Release 1.0.2

Author: MatthewRHermes

CHANGELOG

@@ -1,7 +1,15 @@
-PySCF-Forge 1.0.2 (2024-11-11)
+PySCF-Forge 1.0.2 (2024-12-04)
 ------------------------------
 * New features
   - Parity Violating contributions to energy
+  - Particle-particle random phase approximation (ppRPA)
+  - New libxc interface that allows the modification to XC functional parameters
+  - 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.
 
 
 PySCF-Forge 1.0.1 (2024-10-31)

pyscf/mcdcft/dcfnal.py

@@ -13,6 +13,22 @@
 # 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
+[2] DC24: A new density coherence functional for multiconfiguration
+    density-coherence functional theory.
+    Dayou Zhang, Yinan Shu and Donald G. Truhlar
+    J. Comput. Chem. 2024.
+    DOI: 10.1002/jcc.27522
+'''
+
 from pyscf.lib import logger
 from pyscf import dft, lib
 from pyscf.dft2 import libxc

setup.py

@@ -20,7 +20,7 @@
 SO_EXTENSIONS = {
 }
 DEPENDENCIES = ['pyscf', 'numpy']
-VERSION = '1.0.1'
+VERSION = '1.0.2'
 
 #######################################################################
 # Unless not working, nothing below needs to be changed.