Documentation issue: n2v.Inverter and request for help

[rdguerrerom]

I am attempting to follow your documentation, but I am receiving the following error message:

In [8]: # Build inverter and set target
   ...: ibe = n2v.Inverter(wfn, pbs="aug-cc-pvqz")
---------------------------------------------------------------------------
TypeError                                 Traceback (most recent call last)
<ipython-input-8-0e029af031e5> in <cell line: 2>()
      1 # Build inverter and set target
----> 2 ibe = n2v.Inverter(wfn, pbs="aug-cc-pvqz")

TypeError: __init__() got an unexpected keyword argument 'pbs'

Are the examples in the documentation up to date?

What is the intended manner to invert the density starting from the wave function?

Furthermore, I need to find the potential associated with a specific orbital. Is this possible?

[VHchavez]

Hey Rubén!
This has been brought to my attention, what you mention it's likely.
I will take a look at it tomorrow.

For your second question, do you mean something along the lines of "inverting an orbital"?

[oueis001]

Furthermore, I need to find the potential associated with a specific orbital. Is this possible?

I don't understand what you mean by "the potential associated with a specific orbital." Could you elaborate and/or give more context to your question?

As for updated examples of how to use the code see: https://github.com/wasserman-group/n2v_examples/blob/main/Psi4_Examples/ZMP/Ne_Example.ipynb

[rdguerrerom]

Thanks to both of you for answering.

Yes, Mean that having the density associated with an orbital, I want to find the corresponding potential.

BTW, the link to the notebook is dead.

[oueis001]

Try copy-pasting the link into your browser (clicking on it doesn't work for me either).

Potential corresponding to an orbital does not make a lot of sense to me unless you are talking about a KS orbital, in which case you can just solve [for the potential] the corresponding KS equation. (Attached image, solve for v_eff)

You can give more context about what you are dealing with if I misunderstood your question.