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iFunc_Sqw2D: create class #158

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farhi opened this issue Jan 17, 2018 · 5 comments
Open

iFunc_Sqw2D: create class #158

farhi opened this issue Jan 17, 2018 · 5 comments

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@farhi
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farhi commented Jan 17, 2018

and allow methods:

  • Bosify
  • deBosify
  • dos
  • thermochemistry
  • incoherent
  • scattering_cross_section
  • Sab
  • moments
  • structure_factor
  • dynamic_range
  • symmetrize
  • multi_phonons
  • ...

to produce an transformed iFunc suited for S(q,w) models. Could support 1D S(q=cte, w) models.

@farhi
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farhi commented Dec 21, 2018

Considered to be effective. Some methods are still missing, but this will be done gradually.

@farhi farhi closed this as completed Dec 21, 2018
@farhi
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farhi commented Dec 30, 2018

Should also add a DebyeWaller Q dependency exp(-q2u2) Model

@farhi farhi reopened this Dec 30, 2018
@farhi
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farhi commented Dec 30, 2018

@farhi
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farhi commented Jan 31, 2019

methods that change the type (q,w) -> something else (iFunc 1D)

  • scattering_cross_section(Ei_min, Ei_max, Ei_n, Mass) -> 1D iFunc(Ei) -> new axis !!
  • thermochemistry(T) -> 1D iFunc array ?

And all these are done or wont-do:

  • moments(M,T, classical) -> 1D iFunc array DONE
  • structure_factor/sq -> 1D iFunc DONE
  • dos/gdos(T, DW, method) -> 1D iFunc(w) DONE
  • muphocor(T, amasi, sigi, conci) -> 1D array WONT DO
  • incoherent(q, T, m, n, DW, vDOS ) DONE
  • multi_phonons -> 1D(w) -> incoherent can be used with higher order terms DONE
  • dynamic_range(Ei, angle_min, angle_max) DONE
  • coherent (iData sq or d-spacing value) DONE
  • Sqw2ddcs(Ei) DONE
  • ddcs2Sqw(Ei) WONT DO usually not needed. Models are usually in S(q,w)
  • Sab(M,T) DONE
  • qw2phiw(lambda) DONE
  • qw2phit(lambda) DONE
  • qw2qt(lambda, chwidth, dist) WONT DO not needed, qw2phit and qw2phiw are usually enough

@farhi farhi changed the title iFunc_Sqw: create class iFunc_Sqw2D: create class Jan 31, 2019
@farhi farhi added the priority label Feb 5, 2019
@farhi farhi removed the priority label Feb 21, 2019
@farhi
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farhi commented Feb 21, 2019

Only remains methods for which the axis is a parameter of inner model, e.g. Ei or T.
This could be achieved with a scan of these parameters, e.g.

  • signal = feval(model, struct_p.Ei=[values])
  • x = [values];

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