Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Update HCN and HCOH #50

Merged
merged 17 commits into from
Dec 20, 2024
Merged

Update HCN and HCOH #50

Show file tree
Hide file tree
Changes from 2 commits
Commits
Show all changes
17 commits
Select commit Hold shift + click to select a range
2d16996
1.156 -> 3.142
DSGuala Nov 27, 2024
713cc85
hcoh -> h2co
DSGuala Nov 27, 2024
d2642a1
remove meas_groupings, fci
DSGuala Dec 17, 2024
3a044bc
add qchem eq
DSGuala Dec 17, 2024
6f7c27f
add hamiltonian equation
DSGuala Dec 17, 2024
6cd915b
add spin equations
DSGuala Dec 17, 2024
c7bdc29
remove 1.156, change dateOfLastModification
DSGuala Dec 17, 2024
7dc551c
change dateOfLastModification
DSGuala Dec 17, 2024
38fbc4b
change dateOfLastModification
DSGuala Dec 17, 2024
378f61e
center equations?
DSGuala Dec 20, 2024
244e27f
Merge pull request #57 from XanaduAI/show_ham_equations
DSGuala Dec 20, 2024
6096b0b
H2Co -> H2CO
DSGuala Dec 20, 2024
ad59cce
update file+folder name -> ch2o
DSGuala Dec 20, 2024
4db0a99
Merge branch 'content_improvements' into remove_meas_groupings
DSGuala Dec 20, 2024
e518766
Merge pull request #56 from XanaduAI/remove_meas_groupings
DSGuala Dec 20, 2024
a460ccb
center equations
DSGuala Dec 20, 2024
3c7862e
Merge branch 'main' into content_improvements
DSGuala Dec 20, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
0 ...m/hcoh-molecule/Dataset_ChemHero_H2CO.png → ...m/h2co-molecule/Dataset_ChemHero_H2CO.png
View file
Open in desktop
File renamed without changes
0 .../hcoh-molecule/Dataset_ChemThumb_H2Co.png → .../h2co-molecule/Dataset_ChemThumb_H2Co.png
View file
Open in desktop
File renamed without changes
2 changes: 1 addition & 1 deletion content/qchem/hcoh-molecule/citation.txt → content/qchem/h2co-molecule/citation.txt
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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}
}
10 changes: 5 additions & 5 deletions content/qchem/hcoh-molecule/dataset.json → content/qchem/h2co-molecule/dataset.json
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
{
"slug": "hcoh-molecule",
"slug": "ch2o-molecule",
"class": {
"$path": "/qchem/_meta/class.json"
},
Expand All @@ -8,9 +8,9 @@
},
"data": [
{
"dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/HCOH/STO-3G/0.917/HCOH_STO-3G_0.917.h5",
"dataUrl": "https://datasets.cloud.pennylane.ai/datasets/h5/qchem/CH2O/STO-3G/0.917/CH2O_STO-3G_0.917.h5",
"parameters": {
"molname": "HCOH",
"molname": "CH2O",
"basis": "STO-3G",
"bondlength": "0.917",
"bondangle": "\u2221 OCH = 102.3\u00b0",
Expand All @@ -21,7 +21,7 @@
}
}
],
"downloadName": "HCOH",
"downloadName": "CH2O",
"features": [
{
"slug": "auxiliary-observables",
Expand Down Expand Up @@ -102,7 +102,7 @@
},
"parameterTree": {
"next": {
"HCOH": {
"CH2O": {
"default": "STO-3G",
"next": {
"STO-3G": {
Expand Down
4 changes: 2 additions & 2 deletions content/qchem/hcoh-molecule/meta.json → content/qchem/h2co-molecule/meta.json
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -16,8 +16,8 @@
">16 Qubits",
">20 Qubits"
],
"title": "HCOH Molecule",
"description": "This dataset contains Hamiltonian information, molecular data, VQE data, and tapering data for the HCOH Molecule using the STO-3G basis set at its optimal bondlength.",
"title": "CH2O Molecule",
"description": "This dataset contains Hamiltonian information, molecular data, VQE data, and tapering data for the CH2O Molecule using the STO-3G basis set at its optimal bondlength.",
"usingThisDataset": {
"$path": "using_this_dataset.md"
},
Expand Down
2 changes: 1 addition & 1 deletion ...qchem/hcoh-molecule/using_this_dataset.md → ...qchem/h2co-molecule/using_this_dataset.md
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -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:

Expand Down
4 changes: 2 additions & 2 deletions content/qchem/hcn-molecule/dataset.json
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -222,7 +222,7 @@
"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"
}
Expand All @@ -233,7 +233,7 @@
"default": "STO-3G",
"next": {
"STO-3G": {
"default": "1.156",
"default": "3.142",
"next": {}
}
}
Expand Down