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Add FCIDUMP keyword to output block with an example#245

Merged
haneug merged 4 commits into
faccts:mainfrom
haneug:feature/fcidump-export
Jun 1, 2026
Merged

Add FCIDUMP keyword to output block with an example#245
haneug merged 4 commits into
faccts:mainfrom
haneug:feature/fcidump-export

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@haneug haneug commented May 28, 2026

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Closes Issues

Closes #244

Description

  • Add the keyword dumpactints to the output block and add an example on how to use it to generate a FCIDUMP file from a CASSCF calculation.

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Added

@haneug haneug self-assigned this May 28, 2026
@haneug haneug requested a review from a team as a code owner May 28, 2026 10:03
@haneug haneug added the enhancement New feature or request label May 28, 2026
@haneug haneug changed the title feat: add FCIDUMP keyword to output block with an example WIP: Add FCIDUMP keyword to output block with an example May 28, 2026
@haneug haneug marked this pull request as draft May 28, 2026 12:46
@haneug haneug marked this pull request as ready for review May 29, 2026 10:08
@haneug haneug changed the title WIP: Add FCIDUMP keyword to output block with an example Add FCIDUMP keyword to output block with an example May 29, 2026
@haneug haneug requested a review from timmyte June 1, 2026 07:02
@haneug haneug merged commit 5653ae4 into faccts:main Jun 1, 2026
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@haneug haneug deleted the feature/fcidump-export branch June 1, 2026 08:15
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Expose FCIDUMP keyword

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