[xcrysden] Want to extract the 2D charge density based on a 3d Charge density datagrid by using XCrySDen automatically.

[Hongsheng Zhao]

On Wednesday, December 10, 2008 at 7:19, tone.kokalj at ijs.si wrote:
> On Tue, 2008-12-09 at 18:29 +0800, hongyi.zhao at gmail.com wrote:
>> Dear Tone,
>> 
>> In my case, I can easily get the 3d Charge density datagrid for  XCrySDen, but currently, 
>> the XCrySDen can only give me the iso-surfaces of Charge density on three basal cystal planes. 
>> If I can let XCrySDen extract a specific 2D charge density alone a specific plane based on a 3d 
>> Charge density datagrid used by XCrySDen, it should be a wonderful thing for me.  
>> Would you like give me some hints on this? 

> This is currently not possible. But it would be a very useful feature.
> I will think about it for the future releases.

> In the meantime, perhaps the easiest thing would be to write, say, a
> standalone fotran program that reads the 3D XSF datagrid and interpolate
> a 2D datagrid on the specified plane, then you load this 2D datagrid
> into xcrysden.

Would you kindly do so some basic job on this subroutine only in the
form of standalone fotran program?   If so, I can then test it for you
and this will be the first step for its integrate into the
xcrysden.

Regards,
-- 
Hongsheng Zhao <zhaohscas at yahoo.com.cn> 
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences 
GnuPG DSA: 0xD108493
2008-12-10