Add session 2 Chemistry demo

.devcontainer/devcontainer.json

@@ -4,6 +4,9 @@
         "IQSHARP_HOSTING_ENV": "ieee-quantum-week-2020-devcontainer",
     },
     "extensions": [
-        "quantum.quantum-devkit-vscode"
+        "quantum.quantum-devkit-vscode",
+        "editorconfig.editorconfig",
+        "ms-python.python",
+        "robbowen.synthwave-vscode"
     ]
 }

Dockerfile

@@ -9,6 +9,11 @@ RUN chown -R ${USER} ${HOME}
 
 # Install RISE.
 RUN pip install rise
+RUN pip install ipykernel
+RUN pip install scipy
+RUN pip install matplotlib
+RUN pip install seaborn
+RUN pip install pyscf
 
 # Finish by dropping back to the notebook user.
 USER ${USER}

session2/Chemistry/data/hydrogen_0.2.yaml

@@ -0,0 +1,57 @@
+
+"$schema": https://raw.githubusercontent.com/Microsoft/Quantum/master/Chemistry/Schema/broombridge-0.2.schema.json
+
+bibliography:
+- {url: 'https://www.nwchem-sw.org'}
+format: {version: '0.2'}
+generator: {source: nwchem, version: '6.8'}
+problem_description:
+- basis_set: {name: sto-3g, type: gaussian}
+  coulomb_repulsion: {units: hartree, value: 0.713776188}
+  energy_offset: {units: hartree, value: 0.0}
+  fci_energy: {lower: 0.0, units: hartree, upper: 0.0, value: 0.0}
+  geometry:
+    atoms:
+    - coords: [0.0, 0.0, 0.0]
+      name: H
+    - coords: [0.0, 0.0, 1.624]
+      name: H
+    coordinate_system: cartesian
+    symmetry: c1
+    units: angstrom
+  hamiltonian:
+    one_electron_integrals:
+      format: sparse
+      units: hartree
+      values:
+      - [1, 1, -1.252477495]
+      - [2, 2, -0.475934275]
+    two_electron_integrals:
+      format: sparse
+      index_convention: mulliken
+      units: hartree
+      values:
+      - [1,1,1,1,0.674493166]
+      - [1,2,2,1,0.181287518]
+      - [1,1,2,2,0.663472101]
+      - [2,2,2,2,0.697398010]
+  initial_state_suggestions:
+  - energy: {units: hartree, value: -1.13}
+    method: sparse_multi_configurational
+    label: '|G>'
+    superposition:
+      - [1.0, (1a)+, (1b)+, '|vacuum>']
+  - label: "UCCSD |G>"
+    method: unitary_coupled_cluster
+    cluster_operator:             # Initial state that cluster operator is applied to.
+        reference_state: [1.0, (1a)+, (1b)+, '|vacuum>']             # A one-body cluster term is t^{q}_{p} a^\dag_q a_p             # A one-body unitary cluster term is t^{q}_{p}(a^\dag_q a_p- a^\dag_p a_q)
+        one_body_amplitudes:             # t^{q}_{p} p q 
+            - [0.001, "(2a)+", "(1a)"]
+            - [-0.001, "(2b)+", "(1b)"]
+        two_body_amplitudes: 			# t^{pq}_{rs} p q r s 			# If this is a PQQR term, the middle two indices must coincide.
+            - [-0.001, "(2a)+", "(2b)+", "(1a)", "(1b)"]
+  metadata: {molecule_name: H2}
+  n_electrons: 2
+  n_orbitals: 2
+  scf_energy: {units: hartree, value: -7.86099161}
+  scf_energy_offset: {units: hartree, value: 0.0}