[CP2K-user] [CP2K:12150] Re: Merge Cube files

[Travis]

Hi,

Assuming cubecruncher is fine with negative numbers try,

./cubecruncher -multiply -1 -i foo1.cube -o mfoo1.cube
./cubecruncher -subtract mfoo1.cube -i foo2.cube -o sumfoo12.cube

-T

On Wednesday, August 28, 2019 at 1:38:43 PM UTC-3, Somil Gupta wrote:
>
> Thanks, Matt!
>  
> Cubecruncher allows subtraction but no  no addition unfortunately. I will 
> look up for the python scripts that you mentioned.
> Also, the system I have there is no band gap.
>
> Appreciate your help!
> Somil 
>
>
> On Wed, 28 Aug 2019, 21:00 Matt W, <mat... at gmail.com <javascript:>> 
> wrote:
>
>> You can use cubecruncher utility, I think. There are other solutions 
>> (mainly python script) around to that are also recommended.
>>
>> The STM keyword in the print section will allow you to calculate total 
>> charge density from the band gap up to or down to an energy range.
>>
>> Matt
>>
>> On Wednesday, August 28, 2019 at 2:37:01 PM UTC+1, Somil Gupta wrote:
>>>
>>> Hi all,
>>>
>>> Could you please tell me if it is possible to merge .cube files for 
>>> different MO's?
>>>
>>> The actual task is to obtain the entire charge density within a given 
>>> energy range.
>>>
>>> Thank you
>>> Somil
>>>
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