Expanding example

ifilot · Nov 14, 2023 · 26a4ead · 26a4ead
1 parent 47a996f
commit 26a4ead
Showing 1 changed file with 16 additions and 3 deletions.
diff --git a/examples/blender_render.py b/examples/blender_render.py
@@ -15,9 +15,10 @@
 outpath = os.path.dirname(__file__)
 
 def main():
-    build_orbitals_co()
-    build_orbitals_ch4()
-    build_orbitals_ethylene()
+    # build_orbitals_co()
+    # build_orbitals_ch4()
+    # build_orbitals_ethylene()
+    build_orbitals_h2o()
 
 def build_orbitals_co():
     """
@@ -33,6 +34,18 @@ def build_orbitals_co():
 
     build(molname, res, resfb, nrows=2)
 
+def build_orbitals_h2o():
+    """
+    Build a montage image of the canonical and localized molecular orbitals
+    of H2O
+    """
+    molname = 'H2O'
+    mol = MoleculeBuilder().from_name('h2o')
+    res = GeometryOptimization().run(mol, 'sto3g')['data']
+    resfb = FosterBoys(res).run()
+
+    build(molname, res, resfb, nrows=1)
+
 def build_orbitals_ch4():
     """
     Build a montage image of the canonical and localized molecular orbitals