Update the default parameters in common.py

[ondrejkrejci]

The default tip parameters in the wiki, in the common.py and in the default params.ini are basically old and they do not capture the right physics of the most common (Cu-)CO tip.

I would suggest to changing it to:

rProbe [0.,0. 3.0] # (Cu-O distance is really only 3 Ang)
tip 'dz2'
Q 0.0 # - we do not want to have the FF_el as default
klat 0.24

What do you think?

[NikoOinonen]

Makes sense. But is there any chance that it would break some existing scripts (if it even matters at this point)?

[ondrejkrejci]

But is there any chance that it would break some existing scripts (if it even matters at this point)?
Quick check from my side:

• charge should be maybe dicscussed: since any non-params.ini calculations will automatically want FF_el, also it will affect these tests: _test_vdw.py; I am not sure about these ones: human_eye/test_TipForce.py and human_eye/test_splines.py and human_eye/test_vdwDamping.py
• The pyridineDensOverlap example do not have the klat in params.ini
• tip is not defined in benzeneBrCl2/params.ini and pyridineDensOverlap/params.ini and PTCDA_single/params.ini and PTCDA_Hartree/params.ini and Graphene_mod/params.ini and Graphene/params.ini and Graphene-spline/params.ini; CoPc-IETS has charge set to 0, so it does not matter.
• CorrectionLoopGraphene and Generator do not have params.ini at all, but I do not know, if it takes those parameters into account at all.

Anything else should be OK.

[yakutovicha]

A few remarques:

• The PR Implement PpafmParameters class based on pydantic.BaseModel #275 is merged, which means now the only place where the default values are defined is the PpafmParameters class defined in the common module.
• I updated the wiki parameters to be compatible with the PpafmParameters, but it needs to be double-checked.
• When making a PR, I suggest rearranging and reorganising the parameters inside PpafmParameters in the same way as it is done in wiki.
• For the specific parameters:
  • The Vbias parameter is not described in the wiki.
  • The Vrange parameter is missing in the PpafmParameters class.
  • The moleculeShift class should probably be removed from both.