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Semi-empirical solver (MINDO3) #33

Merged
merged 25 commits into from
May 28, 2021
Merged

Semi-empirical solver (MINDO3) #33

merged 25 commits into from
May 28, 2021

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alexfleury-sb
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Here is the implementation of a semi-empirical (not quantum) solver. It is useful in an ONIOM problem to keep a geometry in accordance with the chemical intuition, but it does not aim to give accurate ground state energies.

AlexandreF-1qbit added 22 commits May 13, 2021 21:14
ONIOM implementation. Tests won't work now, must be takewn care of.
494ffb5
Docs modified.
e2265b6
ONIOM+VQE test added.
a2dac3a
Correction of a bug where a fragment is already defined and computed …
45579b4 
…in another oniom. Basis was removed before, causing an error in making (again) a molecule.
Added default options.
3b78d59
Correction of vqe default options.
d749ded
Documentation changed with some fixes. Correction of broken link bug.
9190348
Added some tests with PHE molecule.
f0c030f
Close to final little fixes on the core of ONIOM.
fe936d2
Final modification of ONIOM tests docstrings.
e83eb92
Merge branch 'main' into feature_oniom. McWeeny purification has been…
20f4418 
… added since last merge.
Added __init__.py in ONIOM folders.
6a6beb4
Docstring forgotten fixed.
8f1a235
Docstring typos.
6bf8d1e
PR #30 discussed changes.
77b42b0
Follow-up #30 PR.
09e34eb
Merge branch 'main' into feature_oniom after #32.
b5257aa
Added semi-empirical solver (MINDO3).
8c50bfa
Removed unused import.
83ebf76
Added MINDO3 semi-empirical solver to ONIOM.
b19133c
Added a test for ONIOM<->semi empirical solver.
fa97140
Fixed MINDO3 references.
b0129d8
ValentinS4t1qbit
ValentinS4t1qbit reviewed May 27, 2021
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Very minor changes in documentation.

Tests are currently not triggered, will try to figure it out

qsdk/qsdk/electronic_structure_solvers/semi_empirical_solver.py Outdated Show resolved Hide resolved
qsdk/qsdk/electronic_structure_solvers/semi_empirical_solver.py Show resolved Hide resolved
qsdk/qsdk/electronic_structure_solvers/tests/test_semi_empirical_solver.py Show resolved Hide resolved
qsdk/qsdk/problem_decomposition/tests/oniom/test_oniom.py Outdated Show resolved Hide resolved
ValentinS4t1qbit
ValentinS4t1qbit requested changes May 27, 2021
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change request

@ValentinS4t1qbit ValentinS4t1qbit merged commit 5e683ef into main May 28, 2021
@alexfleury-sb alexfleury-sb mentioned this pull request Apr 18, 2022
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@ValentinS4t1qbit ValentinS4t1qbit ValentinS4t1qbit approved these changes

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@alexfleury-sb @ValentinS4t1qbit