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

[Somil Gupta]

Thanks, Travis! Multiplication by -1 works and so the idea! :)

Thanks a lot!
Somil

On Wednesday, August 28, 2019 at 10:23:24 PM UTC+5:30, Travis wrote:
>
> 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> 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
>>>>
>>> -- 
>>> You received this message because you are subscribed to a topic in the 
>>> Google Groups "cp2k" group.
>>> To unsubscribe from this topic, visit 
>>> https://groups.google.com/d/topic/cp2k/cKkifjYeDWQ/unsubscribe.
>>> To unsubscribe from this group and all its topics, send an email to 
>>> c... at googlegroups.com.
>>> To view this discussion on the web visit 
>>> https://groups.google.com/d/msgid/cp2k/958d547f-b2f4-4b64-9662-852e774d30b8%40googlegroups.com 
>>> <https://groups.google.com/d/msgid/cp2k/958d547f-b2f4-4b64-9662-852e774d30b8%40googlegroups.com?utm_medium=email&utm_source=footer>
>>> .
>>>
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190828/992b2aab/attachment.htm>