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SecondQuantizedMolecule: FCIDUMP file support for input/output #405

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merged 12 commits into from
Sep 27, 2024
Merged

SecondQuantizedMolecule: FCIDUMP file support for input/output #405

merged 12 commits into from
Sep 27, 2024

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alexfleury-sb
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@alexfleury-sb alexfleury-sb commented Jul 31, 2024 •
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FCIDUMP file support for input/output, i.e. one can generate a fermionic Hamiltonian from a FCIDUMP file, or write such a file from a SecondQuantizedMolecule object.

As of now, the underlying functions for handling FCIDUMP files needs the pyscf package to work.

@ValentinS4t1qbit ValentinS4t1qbit changed the title FCIDUMP file support for input/output SecondQuantizedMolecule: FCIDUMP file support for input/output Jul 31, 2024
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ValentinS4t1qbit requested changes Jul 31, 2024
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I think a better use of inheritance and doing surgery on the right IntegralSolver class may reduce amount of code and facilitate maintenance.

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@alexfleury-sb alexfleury-sb marked this pull request as draft August 7, 2024 18:21
@alexfleury-sb alexfleury-sb changed the title SecondQuantizedMolecule: FCIDUMP file support for input/output SecondQuantizedMolecule: FCIDUMP file support for input/output (WIP) Aug 7, 2024
@alexfleury-sb alexfleury-sb marked this pull request as ready for review August 26, 2024 14:07
@alexfleury-sb alexfleury-sb changed the title SecondQuantizedMolecule: FCIDUMP file support for input/output (WIP) SecondQuantizedMolecule: FCIDUMP file support for input/output Sep 11, 2024
ValentinS4t1qbit
ValentinS4t1qbit requested changes Sep 17, 2024
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I apologize, I started a PR and never finished it. Minor things here too

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ValentinS4t1qbit approved these changes Sep 27, 2024
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Great job, thanks !

@ValentinS4t1qbit ValentinS4t1qbit merged commit 3c0fae7 into sandbox-quantum:develop Sep 27, 2024
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@ValentinS4t1qbit ValentinS4t1qbit ValentinS4t1qbit approved these changes

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@alexfleury-sb @ValentinS4t1qbit