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Incorrect results on x64-Windows debug-mode build in MSVC #6

Description

@nusgart

On Windows-x64, both AeF-main and AeF-hyperfine-structure calculate incorrect energies in debug-mode builds using MSVC v17.14.9. This happens in both the main branch and on MS-24-Radium-monofluoride-calculations. Specifically, the energies computed after diagonalization are completely wrong. Additionally, the hyperfine structure Hamiltonian also appears to be incorrectly calculated.

Incorrect results from debug executable: Image
output from debug executable.log

Correct results from release executable: Image
output from release executable.log

Edit with additional notes:
I did upgrade to MSVC 17.14.9 immediately before noticing this, and debug mode has worked in the past -- will check if builds with older versions have this issue.

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