Add overlap integrals back to being stored in Psi4 (#13)

jarrodmcc · web-flow · commit 7e62604d1ce6 · 2017-10-18T10:59:32.000-07:00
* Add overlap integrals back to being stored in Psi4

* Update version number requirement on OpenFermion

* Update version number
diff --git a/openfermionpsi4/_psi4_template b/openfermionpsi4/_psi4_template
@@ -79,6 +79,7 @@ if &run_scf:
         molecule.hf_energy = hf_energy
         molecule.nuclear_repulsion = mol.nuclear_repulsion_energy()
         molecule.canonical_orbitals = numpy.asarray(hf_wavefunction.Ca())
+        molecule.overlap_integrals = numpy.asarray(hf_wavefunction.S())
         molecule.n_orbitals = molecule.canonical_orbitals.shape[0]
         molecule.n_qubits = 2 * molecule.n_orbitals
         molecule.orbital_energies = numpy.asarray(hf_wavefunction.epsilon_a())
diff --git a/openfermionpsi4/_version.py b/openfermionpsi4/_version.py
@@ -15,4 +15,4 @@
 # along with this program. If not, see <http://www.gnu.org/licenses/>.
 
 """Define version number here and read it from setup.py automatically"""
-__version__ = "0.1a2"
+__version__ = "0.1a3"
diff --git a/requirements.txt b/requirements.txt
@@ -1 +1 @@
-openfermion>=0.1a3
+openfermion>=0.1a4
