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

[Andrew Peterson]

Are you calling it on a saved .gpw file? If so, you probably need to 
call restore_state, as in:

from gpaw import restart
atoms, calc = restart('out.gpw')
calc.restore_state()
v = calc.hamiltonian.vHt_g * units.Hartree

Best,
Andy



On 10/04/2011 01:04 AM, Anders Hellman wrote:
> Hi Andrew,
>
> Looks promising. However, I must be doing something wrong. Writing calc.hamiltonian.vHt_g gives me nothing. It seems to be not callable. Do I need something more?
>
> Cheers,
> Anders
>
>
>
> On Oct 4, 2011, at 9:49 AM, Andrew Peterson wrote:
>
>> Hi Anders,
>>
>> On 10/04/2011 12:12 AM, Anders Hellman wrote:
>>> 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.
>> The (pseudo) electrostatic potential can be pulled from GPAW with:
>>
>> from ase import units
>> from gpaw import GPAW
>> calc = GPAW(...)
>> v = calc.hamiltonian.vHt_g * units.Hartree
>>
>> It's definitely not obvious how to do that; we should add something to
>> the documentation. I also agree it would be good to have a separate
>> .get_...() method for pulling out the electrostatic potential.
>>
>> A while ago I repeated an old Dacapo example (made originally by John
>> Kitchin) that shows how the dipole correction works and how to extract
>> the electrostatic potential from both codes, and compared the GPAW and
>> DACAPO results. I've been meaning to put this in a form that could go on
>> the GPAW website, but in the meantime I will link to a PDF I made, in a
>> form inspired by Dr. Kitchin. Others will likely find it useful.
>>
>> http://dl.dropbox.com/u/2530436/gpaw-users/dipole.pdf
>>
>> Best,
>> Andy
>>>
>>>
>>> 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
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>> -- 
>> ------------
>> Andrew Peterson
>> andy.peterson at stanford.edu
>> aap at alum.mit.edu (permanent)
>>

-- 
------------
Andrew Peterson
andy.peterson at stanford.edu
aap at alum.mit.edu (permanent)