Is there some code to read, write and modify WFN files

姚懿 yao... at gmail.com
Thu Mar 2 04:32:33 CET 2017


check out this page.

https://github.com/misteliy/cp2k/tree/master/tools/RestartTools

Yi

On Wednesday, February 15, 2017 at 4:06:47 AM UTC-5, feihu liu wrote:
>
> Hi Yi,
>
> I also want to read the WFN file, but I cannot find the RestartTool in 
> tools folder in version 2.6.2 and 2.6.0. Would you like to tell more. Thank 
> you!
>
> Bests,
> Feihu
>
>
> 在 2015年4月23日星期四 UTC+8上午12:57:32,姚懿写道:
>>
>> I found it.
>>
>> In version 2.6, there is a tool named RestartTool in the tools folder can 
>> do it.
>>
>> Yi
>>
>> On Wednesday, April 22, 2015 at 8:39:14 AM UTC-4, 姚懿 wrote:
>>>
>>> I would like to do a SCF calculation for a system then add some atom 
>>> without electron into it. So, the number of basis set is not consistent. 
>>> Would you please point out how to read and write WFN file so that I can 
>>> make the first SCF WFN file suitable for the latter restart.
>>>
>>> Yi
>>>
>>
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