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Chaos control - #173
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Chaos control#173
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jacharrym
commented
Jun 24, 2026
jacharrym
commented
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- Fixed some bugs in lapack eigen solvers
- Remove noise in eigenvectors after diagonalization
- Add lapack libraries options in configure
- Adopted fortran std2008
- update openlowdin header
…ls from disk. A tiny non-associative numerical error in floating-point summation, between 1E-14 to 1E-16 in the omp atomic section that build the two particles matrix. Because of that tiny difference, LAPACK generates a different rotated state for degenerate orbitals, so every omp run of the same input can give drastically different results. Addressing the first issue in #63. Now any parallel truncated post-HF method should give the same numbers
But it's more complicated that I thought. So here just saves minor generalizations to SVD
- dsyevr also overwrittes the matrix - use dsyevr for density guess and overlap transformation - filter out small coefficients in the eigenvectors the last two points prevents to have noisy rotations
This is useful when working on cluster enviroments
compiled with -std=f2018 -pedantic only for lowdin subroutines. I don't want to modify the old f77 and f90 external libraries Addressing issue #171
Added MKL library flags to the Lowdin configuration command.
Use standard flags instead of production
Use standard flags instead of production
Now ifx needs to install intel-oneapi-openmp-devel too
it was causing issues with ifx
jacharrym
marked this pull request as ready for review
June 24, 2026 14:27
fsmoncadaa
approved these changes
Jun 24, 2026
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