Merge pull request #29 from loriab/scfefp

Add an SCF/EFP reference implementation.

.travis.yml

@@ -32,7 +32,7 @@ install:
   - if [[ "$PYTHON_VER" == "2.7" ]]; then
         conda create -q -n p4env python=$PYTHON_VER ci-psi4 psi4 numpy=1.12 matplotlib jupyter -c psi4;
     else
-        conda create -q -n p4env python=$PYTHON_VER ci-psi4 psi4 numpy=1.13 matplotlib jupyter scipy -c psi4/label/dev -c psi4;
+        conda create -q -n p4env python=$PYTHON_VER ci-psi4 psi4 numpy=1.13 matplotlib jupyter scipy pylibefp -c psi4/label/dev -c psi4;
     fi
 
   - source activate p4env
@@ -45,6 +45,7 @@ before_script:
 
 script:
   - python -m pytest -rs -v -m "not long" --cov --durations=5
+  #- python -m pytest -rs -v -k "RHF"  # e.g., run only tests with RHF in name
 
 after_success:
   - codecov

Self-Consistent-Field/README.md

@@ -39,3 +39,7 @@ Helper HF methods:
 - `compute_hf_energy` - Computes the HF energy using current orbitals.
 - `diis_add` - Adds a matrix to the DIIS vector, uses FDS - SDF for error vectors.
 - `diis_update` - Updates orbitals using the DIIS method.
+
+### References
+ 1) libefp paper: "LIBEFP: A New Parallel Implementation of the Effective Fragment Potential Method as a Portable Software Library"
+    - [[Kaliman:2013:2284](http://dx.doi.org/10.1002/jcc.23375)] I. Kaliman and L. Slipchenko, *J. Comput. Chem.*, 34, 2284 (2013).