STM + GAPW

[Matt W]

Hi Marcella,

thanks. I'll try and remember to add check in a tidied hack then.

Matt

On Thursday, July 7, 2016 at 1:53:50 PM UTC+1, Marcella Iannuzzi wrote:
>
> Hi Matt,
>
> I think it makes sense to use only the soft density to calculate STM 
> images.
>
> cheers 
> Marcella
>
>
> On Tuesday, July 5, 2016 at 12:53:06 PM UTC+2, Matt W wrote:
>>
>> Hi everyone,
>>
>> I'm trying to generate STM images with GAPW enabled - it dies with a 
>> CP_ASSERT in qs_collocate_density (line 1629). Trivial test case attached.
>>
>> I think for STM it should be safe just to use the soft density and make 
>> the call at to calculate_rho_elec in stm_images (line 371) with the 
>> soft_valid argument set to true in the GAPW case ... but I'm a little wary 
>> of hacking GAPW stuff.
>>
>> What do you think?
>>
>> Matt
>>
>>
>>
>>
>>
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