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Support for Christiansen Form hamiltonian #6560

Merged
merged 517 commits into from
Dec 16, 2024
Merged

Support for Christiansen Form hamiltonian #6560

merged 517 commits into from
Dec 16, 2024

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austingmhuang
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@austingmhuang austingmhuang commented Nov 8, 2024 •
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The functions in this PR allow us to construct the Christiansen form hamiltonian, either given some pre-compued PES data or with pre-computed integrals. We can construct the bosonic form or map it to the qubit basis using the Christiansen mapping

[sc-79896]

@austingmhuang austingmhuang changed the base branch from master to bose_operators November 8, 2024 22:09
Base automatically changed from bose_operators to master November 22, 2024 14:45
austingmhuang and others added 28 commits December 3, 2024 16:16
@austingmhuang
small refactor
b175112
@austingmhuang
Update pennylane/qchem/vibrational/taylor_ham.py
383c165
@austingmhuang
minor docstring changes
0f8ef1d
@austingmhuang
address black
08e6b54
@austingmhuang
black?
3f5179d
@austingmhuang
imports
f0fc60b
@austingmhuang
imports
231e57a
@austingmhuang
seems like it should work
665c721
@austingmhuang
Merge branch 'pes_class' into taylor_bosonic
2db06f6
@austingmhuang
Merge branch 'master' into taylor_bosonic
e999e2f
@austingmhuang
resolve merge conf
9325ecd
@austingmhuang
fix again
ed55ada
@austingmhuang
Merge branch 'master' into taylor_bosonic
403a829
@austingmhuang @ddhawan11
Update pennylane/qchem/vibrational/taylor_ham.py
43fb465 
Co-authored-by: Diksha Dhawan <[email protected]>
@austingmhuang @ddhawan11
Apply suggestions from code review
4e83fb4 
Co-authored-by: Diksha Dhawan <[email protected]>
@austingmhuang
resolve confs
5af521d
@austingmhuang
make private
4c7cdde
@austingmhuang
minor fix
3bdb75e
@austingmhuang
some more comments
4429020
@austingmhuang
isort
8b7b954
@austingmhuang
fix
c9ed974
@austingmhuang
black
1baa937
@austingmhuang
reformat for black
b30ff1e
@austingmhuang
isort
df19f3a
@austingmhuang
Merge branch 'master' into taylor_bosonic
b33a746
@austingmhuang
sklearn typo
dcfa630
@austingmhuang
fix
3164836
@austingmhuang
change uloc
3905345
Base automatically changed from taylor_bosonic to master December 13, 2024 20:30
soranjh
soranjh reviewed Dec 13, 2024
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Thanks @austingmhuang, looks good. Please create a small reference Hamiltonian and I will approve.

pennylane/labs/vibrational/christiansen_ham.py Outdated Show resolved Hide resolved
pennylane/labs/vibrational/christiansen_ham.py Outdated Show resolved Hide resolved
pennylane/labs/vibrational/christiansen_ham.py Outdated Show resolved Hide resolved
pennylane/labs/vibrational/christiansen_ham.py Outdated Show resolved Hide resolved
pennylane/labs/vibrational/christiansen_ham.py Outdated Show resolved Hide resolved
pennylane/labs/vibrational/christiansen_utils.py Outdated Show resolved Hide resolved
pennylane/labs/vibrational/christiansen_utils.py Outdated Show resolved Hide resolved
austingmhuang and others added 10 commits December 13, 2024 15:31
@austingmhuang
pylint rvert
a5d2b01
@austingmhuang
truncate hamiltonian
eb7294b
@austingmhuang @soranjh
Update pennylane/labs/vibrational/christiansen_ham.py
f020247 
Co-authored-by: Soran Jahangiri <[email protected]>
@austingmhuang @soranjh
Update pennylane/labs/vibrational/christiansen_ham.py
0bbe4fe 
Co-authored-by: Soran Jahangiri <[email protected]>
@austingmhuang @soranjh
Update pennylane/labs/vibrational/christiansen_ham.py
c27992c 
Co-authored-by: Soran Jahangiri <[email protected]>
@austingmhuang @soranjh
Update pennylane/labs/vibrational/christiansen_ham.py
a69435f 
Co-authored-by: Soran Jahangiri <[email protected]>
@austingmhuang @soranjh
Update pennylane/labs/vibrational/christiansen_ham.py
33147a0 
Co-authored-by: Soran Jahangiri <[email protected]>
@austingmhuang @soranjh
Update pennylane/labs/vibrational/christiansen_utils.py
1e8f378 
Co-authored-by: Soran Jahangiri <[email protected]>
@austingmhuang @soranjh
Update pennylane/labs/vibrational/christiansen_utils.py
cbabe63 
Co-authored-by: Soran Jahangiri <[email protected]>
@austingmhuang
fixes
68fb284
soranjh
soranjh approved these changes Dec 13, 2024
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Thanks @austingmhuang, looks good.

@austingmhuang austingmhuang enabled auto-merge (squash) December 13, 2024 21:54
@soranjh soranjh changed the title [WIP] Support for Christiansen Form hamiltonian Support for Christiansen Form hamiltonian Dec 13, 2024
@austingmhuang austingmhuang merged commit 8233192 into master Dec 16, 2024
44 of 45 checks passed
@austingmhuang austingmhuang deleted the christiansen branch December 16, 2024 14:48
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@ddhawan11 ddhawan11 ddhawan11 approved these changes

@soranjh soranjh soranjh approved these changes

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@austingmhuang @soranjh @ddhawan11 @lillian542 @andrijapau @rashidnhm