Introducing initial states for qchem Molecules and updating some Hamiltonians (#62)

* introducing initial states

* first batch of data, below 5GB limit

* only changed molecules

* fix citations

* add back URLs

* update dateOfLastModification

* add h2

* update changelog

* only molecules with initial states have initial states attr

* Stepan author

* add using_this_dataset key features

* add using_this_dataset usage

* expand docstrings

* retarget molecular-data.md to molecular-data-initial-states.md

* try fix pylint class error

* delete _meta/class_with_initial_states.json

* Revert "delete _meta/class_with_initial_states.json"

This reverts commit 000f217.

* Revert "try fix pylint class error"

This reverts commit 9510bc1.

* old class definition

* try local class definitions

* Revert "try local class definitions"

This reverts commit 038c027.

* update initial state types

* update attributes in class

* update dateOfLastModification

* remove extra bullet point in using_this_dataset

* update dateOfLastModification

* uploaded remainder of data

* add Stepan to meta.json

* fixing old URL for H2 6-31g bond=0.54

* expand using_this_dataset

* update changelogs

* fixing null url for h2 6-31g bond=0.5

* update dateOfLastModification

* remove duplicate description

* updated final batch of molecules fixing the missing attr_info docs for initial state

* update changelog

* upate dateOfLastModification

---------

Co-authored-by: Stepan Fomichev <[email protected]>
Co-authored-by: Diego <[email protected]>
Co-authored-by: Diego <[email protected]>
Co-authored-by: Stepan Fomichev <[email protected]>
Co-authored-by: Stepan Fomichev <[email protected]>
Co-authored-by: Stepan Fomichev <[email protected]>

Author: 6 people

content/qchem/_meta/class.json

@@ -44,6 +44,18 @@
       "doc": "Hartree-Fock state of the chemical system represented by a binary vector",
       "optional": false
     },
+    {
+      "name": "initial_state_dets",
+      "pythonType": "dict",
+      "doc": "Slater determinants for initial states of varying quality",
+      "optional": false
+    },
+    {
+      "name": "initial_state_coeffs",
+      "pythonType": "dict",
+      "doc": "Coefficients of Slater determinants for initial states of varying quality",
+      "optional": false
+    },
     {
       "name": "molecule",
       "pythonType": "[Molecule](https://docs.pennylane.ai/en/stable/code/api/pennylane.qchem.Molecule.html)",

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

@@ -3,4 +3,6 @@ Information regarding the molecule, including its complete classical description
 | Name        | Type          | Description                                                                       |
 |-------------|---------------|-----------------------------------------------------------------------------------|
 | `molecule` | [`Molecule`](https://docs.pennylane.ai/en/stable/code/api/pennylane.qchem.Molecule.html)          | PennyLane Molecule object containing description for the system and basis set |
-| `hf_state`  | `numpy.ndarray` | Hartree-Fock state of the chemical system represented by a binary vector                   |
+| `hf_state`  | `numpy.ndarray` | Hartree-Fock state of the chemical system represented by a binary vector                   |
+| `initial_state_dets` | `dict({str : numpy.ndarray})` | Slater determinants for initial states of varying quality. The keys of the dictionary denote the overlap with the ground state. The values of the dictionary are arrays of bit strings defining basis states.|
+| `initial_state_coeffs` | `dict({str : numpy.ndarray})` | Coefficients of Slater determinants for initial states of varying quality. The keys of the dictionary denote the overlap with the ground state. The values of the dictionary are arrays of coefficients corresponding to the basis states in `initial_state_dets`.|

content/qchem/beh2-molecule/citation.txt

@@ -1,6 +1,6 @@
 @misc{Utkarsh2023Chemistry,
  title = {PennyLane Quantum Chemistry Datasets},  
- author = {Utkarsh Azad}, 
+ author = {Utkarsh Azad and Stepan Fomichev}, 
  howpublished = {\url{https://pennylane.ai/datasets/beh2-molecule}}, 
  year = {2023}
 }