Harris functional correctly working

XanaduAI · Sep 11, 2023 · b669e04 · b669e04
1 parent 04b236d
commit b669e04
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Showing 2 changed files with 5 additions and 3 deletions.
diff --git a/.github/workflows/install_and_test.yml b/.github/workflows/install_and_test.yml
@@ -32,6 +32,7 @@ jobs:
         run: |
           pytest -v tests/integration/test_non_xc_energy.py
           pytest -v tests/integration/test_classical_functionals.py
+          pytest -v tests/integration/test_Harris.py
           pytest -v tests/integration/test_predict_B88.py
           pytest -v tests/integration/test_predict_B3LYP.py
 
diff --git a/grad_dft/train.py b/grad_dft/train.py
@@ -244,12 +244,13 @@ def Harris_energy(
 
         energy = jnp.einsum("sr,sr->", molecule.mo_occ, molecule.mo_energy)
 
-        energy -= coulomb_energy(molecule.rdm1, molecule.rep_tensor)/2.
-        energy += molecule.nuclear_repulsion
+        coulomb_e = -coulomb_energy(molecule.rdm1, molecule.rep_tensor)
 
         xc_energy, xcfock = xc_energy_and_grads(params, molecule.rdm1, molecule, *args, **kwargs)
 
-        return energy + xc_energy - jnp.einsum("sij,sij->", molecule.rdm1, xcfock)
+        return energy + xc_energy - jnp.einsum("sij,sij->", molecule.rdm1, xcfock) + coulomb_e + molecule.nuclear_repulsion
+
+    return Harris_energy