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Commits

Commits on Oct 16, 2023

Merge pull request hphratchian#1 from dwyerchristian96/main

Commits on Sep 23, 2023

Fixed mqc_print statement errors.

Commits on Sep 22, 2023

Fixed mqc_print statement errors.

Commits on Apr 4, 2023

Fixed a compile time error.

Commits on May 18, 2021

Updates to the spin contamination code.

Updated call to S2 formation function.

Commits on May 12, 2021

Added error trap for nbasis > 60 NYI.

Commits on May 1, 2021

Update to hphSpinFun_mod and benzene test jobs.

Commits on Mar 23, 2021

Updates with frozen core, frozen virtual, and permutation options added.

Commits on Mar 15, 2021

Updated the s2out saved output files in the Test directory.

Added analysis over spin sub-spaces.

Commits on Mar 11, 2021

Code clean up to the main program source file.

Commits on Mar 10, 2021

Added initial code to facilitate direct calls to the program from Gaussian.

Moved command line arg reading into a subroutine.

Added LiHplus test jobs.

Updates to the README file.

Updates to the README file.

Added spinContaminationChecker output for Tests. These files have the extension s2out.

Added Tests directory and updated main program.

Initial checkin of main source code for the GitHub repo.

Initial commit

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Commit History

Commits on Oct 16, 2023

Commits on Sep 23, 2023

Commits on Sep 22, 2023

Commits on Apr 4, 2023

Commits on May 18, 2021

Commits on May 12, 2021

Commits on May 1, 2021

Commits on Mar 23, 2021

Commits on Mar 15, 2021

Commits on Mar 11, 2021

Commits on Mar 10, 2021