Update HCN and HCOH

content/qchem/_meta/features/groupings-data.md

@@ -3,5 +3,4 @@ Groupings of the Hamiltonian terms for facilitating simultaneous measurements of
 | Name            | Type              | Description                                                    |
 |-----------------|-------------------|----------------------------------------------------------------|
 | `qwc_groupings`     | tuple(list[`tensor_like`], list[list[ [`Operation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.operation.Operation.html#pennylane.operation.Operation)], list[`tensor_like`]]) | List of grouped qubit-wise commuting Hamiltonian terms obtained using [`qml.pauli.optimize_measurements`](https://docs.pennylane.ai/en/stable/code/api/pennylane.pauli.optimize_measurements.html) |
-| `basis_rot_groupings` | tuple(list[`tensor_like`], list[list[ [`Operation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.operation.Operation.html#pennylane.operation.Operation)], list[`tensor_like`]]) | List of grouped Hamiltonian terms obtained using [`qml.qchem.basis_rotation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.qchem.basis_rotation.html) |
-| `meas_groupings`   | list[list[list[`Operation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.operation.Operation.html#pennylane.operation.Operation)]], list[`tensor_like`]     | List of grouped qubit-wise commuting Hamiltonian terms. This attribute is being replaced with `qwc_groupings`.|
+| `basis_rot_groupings` | tuple(list[`tensor_like`], list[list[ [`Operation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.operation.Operation.html#pennylane.operation.Operation)], list[`tensor_like`]]) | List of grouped Hamiltonian terms obtained using [`qml.qchem.basis_rotation`](https://docs.pennylane.ai/en/stable/code/api/pennylane.qchem.basis_rotation.html) |

content/qchem/_meta/features/hamiltonian-data-no-fci.md

@@ -0,0 +1,10 @@
+$$
+H = \sum_{p,q}h_{pq}c_p^\dag c_q + \frac{1}{2}\sum_{p,q,r,s}h_{pqrs}c^\dag_pc^\dag_qc_rc_s
+$$
+
+Hamiltonian for the molecular system under Jordan-Wigner transformation and its properties.
+
+| Name            | Type              | Description                                                    |
+|-----------------|-------------------|----------------------------------------------------------------|
+| `hamiltonian`     | [`Hamiltonian`](https://docs.pennylane.ai/en/stable/code/api/pennylane.Hamiltonian.html#pennylane.Hamiltonian) | Hamiltonian of the system in the Pauli basis                   |
+| `sparse_hamiltonian` | `scipy.sparse.csr_array`     | Sparse matrix representation of a Hamiltonian in the computational basis |

content/qchem/_meta/features/hamiltonian-data.md

@@ -1,3 +1,7 @@
+$$
+H = \sum_{p,q}h_{pq}c_p^\dag c_q + \frac{1}{2}\sum_{p,q,r,s}h_{pqrs}c^\dag_pc^\dag_qc_rc_s
+$$
+
 Hamiltonian for the molecular system under Jordan-Wigner transformation and its properties.
 
 | Name            | Type              | Description                                                    |

content/qchem/c2h2-molecule/dataset.json

@@ -44,7 +44,7 @@
       "title": "Hamiltonian data",
       "type": "DATA",
       "content": {
-        "$path": "/qchem/_meta/features/hamiltonian-data.md"
+        "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md"
       }
     },
     {

content/qchem/c2h4-molecule/dataset.json

@@ -44,7 +44,7 @@
       "title": "Hamiltonian data",
       "type": "DATA",
       "content": {
-        "$path": "/qchem/_meta/features/hamiltonian-data.md"
+        "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md"
       }
     },
     {

content/qchem/c2h6-molecule/dataset.json

@@ -44,7 +44,7 @@
       "title": "Hamiltonian data",
       "type": "DATA",
       "content": {
-        "$path": "/qchem/_meta/features/hamiltonian-data.md"
+        "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md"
       }
     },
     {

content/qchem/hcoh-molecule/citation.txt → content/qchem/ch2o-molecule/citation.txt

@@ -1,6 +1,6 @@
 @misc{Utkarsh2023Chemistry,
  title = {PennyLane Quantum Chemistry Datasets},  
  author = {Utkarsh Azad}, 
- howpublished = {\url{https://pennylane.ai/datasets/hcoh-molecule}}, 
+ howpublished = {\url{https://pennylane.ai/datasets/ch2o-molecule}}, 
  year = {2023}
 }

content/qchem/hcoh-molecule/dataset.json → content/qchem/ch2o-molecule/dataset.json

@@ -1,5 +1,5 @@
 {
-  "slug": "hcoh-molecule",
+  "slug": "ch2o-molecule",
   "class": {
     "$path": "/qchem/_meta/class.json"
   },
@@ -8,9 +8,9 @@
   },
   "data": [
     {
-      "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCOH/STO-3G/0.917/HCOH_STO-3G_0.917.h5",
+      "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2O/STO-3G/0.917/CH2O_STO-3G_0.917.h5",
       "parameters": {
-        "molname": "HCOH",
+        "molname": "CH2O",
         "basis": "STO-3G",
         "bondlength": "0.917",
         "bondangle": "\u2221 OCH = 102.3\u00b0",
@@ -21,7 +21,7 @@
       }
     }
   ],
-  "downloadName": "HCOH",
+  "downloadName": "CH2O",
   "features": [
     {
       "slug": "auxiliary-observables",
@@ -44,7 +44,7 @@
       "title": "Hamiltonian data",
       "type": "DATA",
       "content": {
-        "$path": "/qchem/_meta/features/hamiltonian-data.md"
+        "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md"
       }
     },
     {
@@ -102,7 +102,7 @@
   },
   "parameterTree": {
     "next": {
-      "HCOH": {
+      "CH2O": {
         "default": "STO-3G",
         "next": {
           "STO-3G": {

content/qchem/hcoh-molecule/meta.json → content/qchem/ch2o-molecule/meta.json

@@ -18,17 +18,17 @@
     ">16 Qubits",
     ">20 Qubits"
   ],
-  "title": "HCOH Molecule",
-  "description": "This dataset contains Hamiltonian information, molecular data, VQE data, and tapering data for the HCOH Molecule using the STO-3G basis set at its optimal bondlength.",
+  "title": "CH2O Molecule",
+  "description": "This dataset contains Hamiltonian information, molecular data, VQE data, and tapering data for the CH2O Molecule using the STO-3G basis set at its optimal bondlength.",
   "usingThisDataset": {
     "$path": "using_this_dataset.md"
   },
-  "heroImage": "Dataset_ChemHero_H2CO.png",
-  "thumbnail": "Dataset_ChemThumb_H2Co.png",
+  "heroImage": "Dataset_ChemHero_CH2O.png",
+  "thumbnail": "Dataset_ChemThumb_CH2O.png",
   "extra": {},
   "changelog": [
     "version 0.1 : initial public release"
   ],
-  "dateOfLastModification": "2024-12-17",
+  "dateOfLastModification": "2024-12-20",
   "dateOfPublication": "2024-09-11"
 }

content/qchem/hcoh-molecule/using_this_dataset.md → content/qchem/ch2o-molecule/using_this_dataset.md

@@ -1,4 +1,4 @@
-This dataset contains various quantum properties that represent and describe the HCOH molecule with a specific [bond length](https://en.wikipedia.org/wiki/Bond_length).
+This dataset contains various quantum properties that represent and describe the CH2O molecule with a specific [bond length](https://en.wikipedia.org/wiki/Bond_length).
 
 Key features include:
 

content/qchem/co2-molecule/dataset.json

@@ -44,7 +44,7 @@
       "title": "Hamiltonian data",
       "type": "DATA",
       "content": {
-        "$path": "/qchem/_meta/features/hamiltonian-data.md"
+        "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md"
       }
     },
     {

content/qchem/h2o2-molecule/dataset.json

@@ -44,7 +44,7 @@
       "title": "Hamiltonian data",
       "type": "DATA",
       "content": {
-        "$path": "/qchem/_meta/features/hamiltonian-data.md"
+        "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md"
       }
     },
     {

content/qchem/hcn-molecule/dataset.json

@@ -59,19 +59,6 @@
         "hamiltonianTerms": "  (-57.16303932858114) [I0]\n+ (0.6139535309808001) [Z14]\n+ (0.6139535309808003) [Z15]\n+ (0.6397770423826864) [Z20]\n+ (0.6397770423826864) [Z21]\n+ (0.7258713347803445) [Z18]\n+ (0.7258713347803447) [Z19]\n+ (0.8181214301363138) [Z17]\n+ (0.818121430136314) [Z16]\n+ (0.9124286845257272) [Z6]"
       }
     },
-    {
-      "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/1.156/HCN_STO-3G_1.156.h5",
-      "parameters": {
-        "molname": "HCN",
-        "basis": "STO-3G",
-        "bondlength": "1.156",
-        "bondangle": "1.156",
-        "number_of_spin_orbitals": "22"
-      },
-      "extra": {
-        "hamiltonianTerms": "  (-56.74255741932006) [I0]\n+ (0.48218824431314133) [Z18]\n+ (0.48218824431314133) [Z19]\n+ (0.5298105337663765) [Z21]\n+ (0.5298105337663767) [Z20]\n+ (0.8323305840630314) [Z16]\n+ (0.832330584063032) [Z17]\n+ (0.8323305840630335) [Z15]\n+ (0.8323305840630336) [Z14]\n+ (0.8512681878749588) [Z7]"
-      }
-    },
     {
       "dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCN/STO-3G/1.257/HCN_STO-3G_1.257.h5",
       "parameters": {
@@ -222,7 +209,7 @@
     "hamiltonianEquation": "$H = \\sum_{p,q}h_{pq}c^\\dagger_pc_q + \\frac{1}{2}\\sum_{p,q,r,s}h_{pqrs}c^\\dagger_pc^\\dagger_qc_rc_s$",
     "defaultParameters": {
       "basis": "STO-3G",
-      "bondangle": "1.156",
+      "bondangle": "3.142",
       "bondlength": "3.142",
       "number_of_spin_orbitals": "22"
     }
@@ -233,7 +220,7 @@
         "default": "STO-3G",
         "next": {
           "STO-3G": {
-            "default": "1.156",
+            "default": "3.142",
             "next": {}
           }
         }

content/qchem/n2h2-molecule/dataset.json

@@ -44,7 +44,7 @@
       "title": "Hamiltonian data",
       "type": "DATA",
       "content": {
-        "$path": "/qchem/_meta/features/hamiltonian-data.md"
+        "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md"
       }
     },
     {

content/qchem/n2h4-molecule/dataset.json

@@ -44,7 +44,7 @@
       "title": "Hamiltonian data",
       "type": "DATA",
       "content": {
-        "$path": "/qchem/_meta/features/hamiltonian-data.md"
+        "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md"
       }
     },
     {

content/qchem/o3-molecule/dataset.json

@@ -44,7 +44,7 @@
       "title": "Hamiltonian data",
       "type": "DATA",
       "content": {
-        "$path": "/qchem/_meta/features/hamiltonian-data.md"
+        "$path": "/qchem/_meta/features/hamiltonian-data-no-fci.md"
       }
     },
     {

content/qspin/bose-hubbard-model/dataset.json

@@ -120,7 +120,7 @@
       "title": "Hamiltonian and ground-state data",
       "type_": "DATA",
       "content": {
-        "$path": "/qspin/_meta/features/hamiltonian-and-ground-state-data.md"
+        "$path": "/qspin/bose-hubbard-model/hamiltonian-and-ground-state-data.md"
       }
     },
     {

content/qspin/bose-hubbard-model/hamiltonian-and-ground-state-data.md

@@ -0,0 +1,11 @@
+$$
+-t ( \sum_{\langle i, j\rangle} \hat{b}^\dagger_i\hat{b}_j + h.c.) + U \sum_i \hat{n}_{i}\hat{n}_{i}
+$$
+
+Hamiltonians for the spin systems (under the Jordan-Wigner transformation for the Fermi Hubbard model and [Binary Bosonic mapping](https://arxiv.org/abs/2105.12563) for the Bose Hubbard Model).
+
+| Name            | Type              | Description                                                    |
+|-----------------|-------------------|----------------------------------------------------------------|
+| `hamiltonian`     | list[`Hamiltonian`] | Hamiltonian of the system in the Pauli basis                   |
+| `ground_energies` | `numpy.ndarray`     | Ground state energies of each configuration of the spin system |
+| `ground_states`   | `numpy.ndarray`     | Ground state of each configuration of the spin system          |

content/qspin/fermi-hubbard-model/dataset.json

@@ -120,7 +120,7 @@
       "title": "Hamiltonian and ground-state data",
       "type_": "DATA",
       "content": {
-        "$path": "/qspin/_meta/features/hamiltonian-and-ground-state-data.md"
+        "$path": "/qspin/fermi-hubbard-model/hamiltonian-and-ground-state-data.md"
       }
     },
     {

content/qspin/fermi-hubbard-model/hamiltonian-and-ground-state-data.md

@@ -0,0 +1,11 @@
+$$
+-t(\sum_{\langle i, j\rangle, \sigma} \hat{c}^\dagger_i\hat{c}_j + h.c.) + U \sum_i \hat{n}_{i\uparrow} \hat{n}_{i\downarrow}
+$$
+
+Hamiltonians for the spin systems (under the Jordan-Wigner transformation for the Fermi Hubbard model and [Binary Bosonic mapping](https://arxiv.org/abs/2105.12563) for the Bose Hubbard Model).
+
+| Name            | Type              | Description                                                    |
+|-----------------|-------------------|----------------------------------------------------------------|
+| `hamiltonian`     | list[`Hamiltonian`] | Hamiltonian of the system in the Pauli basis                   |
+| `ground_energies` | `numpy.ndarray`     | Ground state energies of each configuration of the spin system |
+| `ground_states`   | `numpy.ndarray`     | Ground state of each configuration of the spin system          |

content/qspin/transverse-field-ising-model/dataset.json

@@ -192,7 +192,7 @@
       "title": "Hamiltonian and ground-state data",
       "type_": "DATA",
       "content": {
-        "$path": "/qspin/_meta/features/hamiltonian-and-ground-state-data.md"
+        "$path": "/qspin/transverse-field-ising-model/hamiltonian-and-ground-state-data.md"
       }
     },
     {

content/qspin/transverse-field-ising-model/hamiltonian-and-ground-state-data.md

@@ -0,0 +1,11 @@
+$$
+J\sum_{\langle i,j\rangle} \sigma_i^z\sigma_j^z + h\sum_i \sigma_i^x
+$$
+
+Hamiltonians for the spin systems (under the Jordan-Wigner transformation for the Fermi Hubbard model and [Binary Bosonic mapping](https://arxiv.org/abs/2105.12563) for the Bose Hubbard Model).
+
+| Name            | Type              | Description                                                    |
+|-----------------|-------------------|----------------------------------------------------------------|
+| `hamiltonian`     | list[`Hamiltonian`] | Hamiltonian of the system in the Pauli basis                   |
+| `ground_energies` | `numpy.ndarray`     | Ground state energies of each configuration of the spin system |
+| `ground_states`   | `numpy.ndarray`     | Ground state of each configuration of the spin system          |

content/qspin/xxz-heisenberg-model/dataset.json

@@ -192,7 +192,7 @@
       "title": "Hamiltonian and ground-state data",
       "type_": "DATA",
       "content": {
-        "$path": "/qspin/_meta/features/hamiltonian-and-ground-state-data.md"
+        "$path": "/qspin/xxz-heisenberg-model/hamiltonian-and-ground-state-data.md"
       }
     },
     {

content/qspin/xxz-heisenberg-model/hamiltonian-and-ground-state-data.md

@@ -0,0 +1,11 @@
+$$
+J_{xy}\sum_{\langle i,j\rangle}(\sigma_i^x\sigma_j^x+\sigma_i^y\sigma_j^y) + J_z\sum_{\langle i,j\rangle} \sigma_i^z \sigma_j^z
+$$
+
+Hamiltonians for the spin systems (under the Jordan-Wigner transformation for the Fermi Hubbard model and [Binary Bosonic mapping](https://arxiv.org/abs/2105.12563) for the Bose Hubbard Model).
+
+| Name            | Type              | Description                                                    |
+|-----------------|-------------------|----------------------------------------------------------------|
+| `hamiltonian`     | list[`Hamiltonian`] | Hamiltonian of the system in the Pauli basis                   |
+| `ground_energies` | `numpy.ndarray`     | Ground state energies of each configuration of the spin system |
+| `ground_states`   | `numpy.ndarray`     | Ground state of each configuration of the spin system          |