Missing keywords in fdmnes_xas.tmpl referenced in fdmnes.py

[RedhouaneBJM]

Hi,

I noticed that some keywords appear in the fdmnes.py script but are missing from fdmnes_xas.tmpl.
The missing keywords are: Memory_save, SCFexc, SFCexcv, PBE96, and COOP.

Could these be added to the template or clarified if they are deprecated?

Thanks!

[maurov]

Hi Redhouane, The idea of having a template is that you can write your own with the specific keywords you need and use it in larixite. We do not support all possible FDMNES keywords. Hope this helps, Mauro

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On Thu, Dec 4, 2025, 4:12 PM RedhouaneBJM ***@***.***> wrote: *RedhouaneBJM* created an issue (xraypy/larixite#14) <#14> Hi, I noticed that some keywords appear in the fdmnes.py script but are missing from fdmnes_xas.tmpl. *The missing keywords* are: Memory_save, SCFexc, SFCexcv, PBE96, and COOP. Could these be added to the template or clarified if they are deprecated? Thanks! — Reply to this email directly, view it on GitHub <#14>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AAEFEDSEW4W7NK4SZKUKUOD4ABFN5AVCNFSM6AAAAACOBRQUN2VHI2DSMVQWIX3LMV43ASLTON2WKOZTGY4TKMJRGA2TIMQ> . You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>

[newville]

@RedhouaneBJM @maurov would it be okay to add defaults to the standard FDMNES template?

I did this recently (#13) for the Feff template -- just to help document what the keywords are and what options they need.

I think a PR to add these as comments would be helpful, especially to us occassional users.

[maurov]

Hello, In FDMNES it is not recommend to force default values in the input file because FDMNES itself tends to optimize the input for those values who are not set. My approach is to keep in the default template only a minimum set of cards that are handled in the ‘optimize_paramas()‘. This function should give a decent input file for a beginner user who does not want to read the FDMNES manual. The expert user should simply give it's own parameters in it's own template. That's very simple and versatile. Furthermore, FDMNES calculations requires running convergence tests over parameters, thus finding best parameters for a given calculation cannot simply be handled at first run, but needs to be iterated with experimental data. This is part of a separate project that we are working on with Redhouane and may be merged in Larixite lather on :)

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On Thu, Dec 4, 2025, 8:11 PM Matt Newville ***@***.***> wrote: *newville* left a comment (xraypy/larixite#14) <#14 (comment)> @RedhouaneBJM <https://github.com/RedhouaneBJM> @maurov <https://github.com/maurov> would it be okay to add defaults to the standard FDMNES template? I did this recently (#13 <#13>) for the Feff template -- just to help document what the keywords are and what options they need. I think a PR to add these as comments would be helpful, especially to us occassional users. — Reply to this email directly, view it on GitHub <#14 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AAEFEDRZSZD45XET6ZB2TFD4ACBORAVCNFSM6AAAAACOBRQUN2VHI2DSMVQWIX3LMV43OSLTON2WKQ3PNVWWK3TUHMZTMMJTHEZTOMBXGA> . You are receiving this because you were mentioned.Message ID: ***@***.***>

[newville]

@maurov Currently, larixite will add comments to Feff input files documenting the syntax for some of the important optional features, with something like

** SCF: self-consisent field for atomic potentials
** r_scf = radius for self-consistent pots (2 shells is a good choice)
** l_scf = 0 for a solid, 1 for a molecule
** n_scf = max number of iterations to run. 0 for non-SCF, usually 10 is sufficient
** ca = convergence factor (between 0 and 1). 1 is unstable, 0.2 is typical, lower values are more stable.
**         r_scf  [ l_scf   n_scf   ca ]
*SCF       5.0

** LDOS: local density of electronic states
** emin, emax = energy range for DOS calculation, relative  to Ethreshold
** eimag = imaginary energy for broadening
*LDOS      -30   20     0.1

** XANES: calculate XANES
** kmax = upper limit of XANES calculation
** delta_k = step in k [Ang^-1] to use
** delta_e = step in energy [eV] to use.
**         kmax   [ delta_k  delta_e ]
* XANES     4.0

** FMS: full multiple scattering
** r_fms = radius for full multiple scattering
** l_fms = 0 for a solid, 1 for a molecule
**        r_fms  l_fms
* FMS     4.0     0

The FDMNES template has some similar comments, say for the multipole expansion. Would it be a reasonable to do something is done in the Feff template for the FDMNES keywords SCFexc, SFCexcv, etc -- leaving them commented out but documenting how they might be used? I think that might address @RedhouaneBJM request.

[RedhouaneBJM]

Hi @newville, @maurov
Thank you for your help. I actually managed to use my own template.

[newville]

@RedhouaneBJM if you think your template would be useful for others, would you be willing to share it here?