PySCF: Add support for recording dispersion energy (#38)

dftd3 · Feb 22, 2023 · dd59132 · dd59132
1 parent 3987ea3
commit dd59132
Show file tree

Hide file tree

Showing 3 changed files with 7 additions and 4 deletions.
diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
@@ -18,7 +18,7 @@ jobs:
         version: [10]
 
         include:
-        - os: ubuntu-latest
+        - os: ubuntu-20.04
           build: cmake
           build-type: debug
           compiler: gnu
@@ -28,7 +28,7 @@ jobs:
           build: cmake
           build-type: debug
           compiler: gnu
-          version: 9
+          version: 10
 
         - os: ubuntu-latest
           build: meson
@@ -48,7 +48,7 @@ jobs:
           compiler: gnu
           version: 11
 
-        - os: ubuntu-latest
+        - os: ubuntu-20.04
           build: meson
           build-type: debug
           compiler: intel

diff --git a/python/dftd3/pyscf.py b/python/dftd3/pyscf.py
@@ -269,7 +269,9 @@ def dump_flags(self, verbose=None):
         def energy_nuc(self):
             enuc = mf.__class__.energy_nuc(self)
             if self.with_dftd3:
-                enuc += self.with_dftd3.kernel()[0]
+                edisp = self.with_dftd3.kernel()[0]
+                mf.scf_summary["dispersion"] = edisp
+                enuc += edisp
             return enuc
 
         def reset(self, mol=None):

diff --git a/python/dftd3/test_pyscf.py b/python/dftd3/test_pyscf.py
@@ -121,6 +121,7 @@ def test_energy_hf():
     )
     mf = disp.energy(scf.RHF(mol))
     assert mf.kernel() == approx(-110.93260361702605, abs=1.0e-8)
+    assert "dispersion" in mf.scf_summary
 
 
 @pytest.mark.skipif(pyscf is None, reason="requires pyscf")