[gpaw-users] Positive and negative part of the wavefunction + electrostatic potential

[Anders Hellman]

Thanks once again. I am already pick out the stuff. 

I have had a quick look at the .get_effective_potential(), however, the routine does the summing further down in the code. If you have some qucik fix I would appreciate it very much. 

I would need to get just the electrostatic (Coulomb) potential out, and I think that having separate handles for getting both the electrostatic and xc-poential could be useful for many other GPAW users.  


Cheers,
Anders


On Oct 4, 2011, at 9:03 AM, Jussi Enkovaara wrote:

> On 2011-10-04 09:49, Anders Hellman wrote:
>>> wf = calc.get_pseudo_wave_function(band=0, kpt=0)
>>> write('wf_real.cube', atoms, data=wf.real)
>>> write('wf_imag.cube', atoms, data=wf.imag)
>>> 
>> 
>> Thanks, I will try this. The reason for my confusion is that I always thought that at the Gamma point the wavefuncton is real, no matter if I have several of k-points.
> 
> That might actually be the case, however, the wave functions have the same data 
> type for all k-points, and therefore also the type of Gamma point wf is complex, 
> the imaginary part is just zero. The code in "write" function checks only the data 
> type, and takes absolute value for complex typed data.
> 
> Best regards,
> Jussi