Excited states (#197)

* Excited states algorithm notebook, figures and data. Co-authored-by: Valentin Senicourt <[email protected]>
sandbox-quantum · Aug 25, 2022 · 60c40ec · 60c40ec
1 parent 4de7b97
commit 60c40ec
Show file tree

Hide file tree

Showing 7 changed files with 27 additions and 0 deletions.
diff --git a/examples/data/bodipy.xyz b/examples/data/bodipy.xyz
@@ -0,0 +1,23 @@
+21
+g_unsubstituted_1
+N    -0.0555304    1.3373440    0.0095323 
+B    -1.3662048    2.2108790    0.0141997 
+F    -1.4064831    2.9876188    1.1536997 
+F    -1.4162739    2.9830453   -1.1282614 
+N    -2.5606210    1.1813023    0.0216546 
+C    -3.8667919    1.4769415    0.0347311 
+C    -4.6416310    0.2918896    0.0329794 
+C    -3.7437939   -0.7698467    0.0179344 
+C    -2.4367931   -0.2060427    0.0109525 
+C    -1.1777796   -0.8066945   -0.0014339 
+C    -0.0035441   -0.0537897   -0.0017986 
+C     1.3643276   -0.4475740   -0.0094267 
+C     2.1206206    0.7190914   -0.0020201 
+C     1.2021487    1.7966059    0.0096879 
+H    -4.2032836    2.5134814    0.0448062 
+H    -5.7287942    0.2429060    0.0420732 
+H    -3.9698468   -1.8353072    0.0128376 
+H    -1.1093767   -1.8969062   -0.0097628 
+H     1.7232737   -1.4757218   -0.0187190 
+H     3.2051409    0.8090718   -0.0042795 
+H     1.4034289    2.8677042    0.0179882
diff --git a/examples/excited_states.ipynb b/examples/excited_states.ipynb
diff --git a/examples/img/bodipy_absorption.png b/examples/img/bodipy_absorption.png
diff --git a/examples/img/li2_4.png b/examples/img/li2_4.png
diff --git a/examples/img/li2_4_opt.png b/examples/img/li2_4_opt.png
diff --git a/examples/img/rodeo_1000.png b/examples/img/rodeo_1000.png
diff --git a/examples/test_notebooks.py b/examples/test_notebooks.py
@@ -35,6 +35,9 @@ def test_vqe_custom_ansatz_notebook(self):
     def test_oniom_notebook(self):
         run_notebook_as_test('./oniom.ipynb')
 
+    def test_excited_states(self):
+        run_notebook_as_test('./excited_states.ipynb')
+
     @unittest.skip("Requires qemist cloud access")
     def test_qemist_cloud_hardware_experiments_notebook(self):
         run_notebook_as_test('./qemist_cloud_hardware_experiments_braket.ipynb')