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

Jump to bottom

[BUGFIX] Loading basis set data for larger elements #6159

Merged
merged 3 commits into from
Aug 28, 2024
Merged

[BUGFIX] Loading basis set data for larger elements #6159

Show file tree
Hide file tree
Changes from 1 commit
Commits
Show all changes
3 commits
Select commit Hold shift + click to select a range
87fc9e7
`bug fix`
obliviateandsurrender Aug 27, 2024
6ab8b8f
Update doc/releases/changelog-0.38.0.md
obliviateandsurrender Aug 27, 2024
fd2ab1e
Merge branch 'v0.38.0-rc0' into orbital-map-hot-fix
obliviateandsurrender Aug 28, 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
3 changes: 3 additions & 0 deletions doc/releases/changelog-0.38.0.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -436,6 +436,9 @@
* `qml.qsvt` now works with "Wx" convention and any number of angles.
[(#6105)](https://github.com/PennyLaneAI/pennylane/pull/6105)

* Basis set data from the Basis Set Exchange library can now be loaded for elements with `SPD`-type orbitals.
[(#)](https://github.com/PennyLaneAI/pennylane/pull/)
obliviateandsurrender marked this conversation as resolved.
Show resolved Hide resolved

<h3>Contributors ✍️</h3>

This release contains contributions from (in alphabetical order):
Expand Down
1 change: 1 addition & 0 deletions pennylane/qchem/basis_data.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -804,6 +804,7 @@ def load_basisset(basis, element):
orbital_map = {
"[0]": "S",
"[0, 1]": "SP",
"[0, 1, 2]": "SPD",
"[1]": "P",
"[2]": "D",
"[3]": "F",
Expand Down
61 changes: 61 additions & 0 deletions tests/qchem/test_basis_set.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -775,6 +775,67 @@ class TestLoadBasis:
),
),
),
(
"sto-3g",
"Ag",
(
(
"S", # l
[4744.521634, 864.2205383, 233.8918045], # alpha
[0.1543289673, 0.5353281423, 0.4446345422], # coeff
),
(
"S", # l
[414.9652069, 96.42898995, 31.36170035], # alpha
[-0.09996722919, 0.3995128261, 0.7001154689], # coeff
),
(
"P", # l
[414.9652069, 96.42898995, 31.36170035], # alpha
[0.155916275, 0.6076837186, 0.3919573931], # coeff
),
(
"S", # l
[5.29023045, 2.059988316, 0.9068119281], # alpha
[-0.3306100626, 0.05761095338, 1.115578745], # coeff
),
(
"P", # l
[5.29023045, 2.059988316, 0.9068119281], # alpha
[-0.1283927634, 0.5852047641, 0.543944204], # coeff
),
(
"S", # l
[0.4370804803, 0.2353408164, 0.1039541771], # alpha
[-0.3842642608, -0.1972567438, 1.375495512], # coeff
),
(
"P", # l
[0.4370804803, 0.2353408164, 0.1039541771], # alpha
[-0.3481691526, 0.629032369, 0.6662832743], # coeff
),
(
"SPD", # l
[49.41048605, 15.07177314, 5.815158634], # alpha
[-0.2277635023, 0.2175436044, 0.9166769611], # coeff
),
(
"SPD", # l
[49.41048605, 15.07177314, 5.815158634], # alpha
[0.004951511155, 0.5777664691, 0.4846460366], # coeff
),
(
"SPD", # l
[49.41048605, 15.07177314, 5.815158634], # alpha
[0.2197679508, 0.6555473627, 0.286573259], # coeff
),
(
"D", # l
[3.283395668, 1.278537254, 0.5628152469], # alpha
[0.1250662138, 0.6686785577, 0.3052468245], # coeff
),
),
),
],
)
def test_load_basis_data(self, basis_name, atom_name, params_ref):
Expand Down
Loading