advanced chemical potential finder & DC correction schemes

[alberto-carta]

Bunch of changes to improve compatibility with the Hartree Solver in solid_dmft

Changelog:

New methods to find chemical potential

• In magnetic calculations, the dichotomy adjustment is struggling to find the mu (maxes out iterations). Added new methods to find the dft mu: newton (fastest but can fail) and brent (more stable)

New function to compute DC correction

• Added new way to compute double counting. This is moved to a separate function and the old method is kept to modify in-place the double counting and keep compatibility. A legacy interface was kept for the old method (using integers to denote DC type). The new convention follow the notation introduced here (http://dx.doi.org/10.1038/s41598-018-27731-4), feel free to give suggestions for more intuitive names
• Added tests for DC calculation to compare with old implementation

Magnetic calculations Removed assertion checking for a non-magnetic calculation in quantum espresso when computing deltaN

[alberto-carta]

The tests seem to run on python 3.8, i used match case statements in my code which are available in the new python releases, would it be possible to upgrade to python 3.10?

[alberto-carta]

Removed case match statements in favor of an older python syntax

[the-hampel]

Thank you Alberto for these changes - I will rebase and merge this now.

[opeil]

I have updated my local repo with recent changes and my Python 3.7.7 choked on the self-documenting f-expression (e.g., line 1740) added in commit 0d25aefc7 of this PR (#232). Since this feature is introduced only in Python 3.8.x, I wonder what is the official requirement for the Python version? In the TRIQS docs in unstable the required version is stated as 3.6 (I am not even sure it supports f-strings at all). Should one update the documentation and set 3.8 as the minimum required version for the entire TRIQS?

On Tue, Mar 21, 2023 at 2:35 PM Alexander Hampel @.***> wrote:

Merged #232 https://github.com/TRIQS/dft_tools/pull/232 into unstable.

— Reply to this email directly, view it on GitHub https://github.com/TRIQS/dft_tools/pull/232#event-8805678904, or unsubscribe https://github.com/notifications/unsubscribe-auth/AA2PU7TNL6UDE5WWUCHP57TW5GVALANCNFSM6AAAAAAU6C4ABE . You are receiving this because you are subscribed to this thread.Message ID: @.***>

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[the-hampel]

I just discussed with @Wentzell and we think it is reasonable to raise the Python version requirement for the next release to 3.8 (released 2019). Thank you for pointing this out. We will update the documentation and list for unstable the 3.8 version requirement. As far as I can see the f-strings are not in the 3.1.x release. We of course do not want to change the requirements of the current release. I hope you can find a workaround at this point.