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openmx-hks
Date: 2017/03/06 22:41
Name: Artem Pulkin

Dear community,

I am happy to present a tool called 'openmx-hks' to operate OpenMX HKS files. Currently it has a very basic functionality, however, it is already capable of extracting the KS Hamiltonian and overlap matrices into a Matlab .mat file. With this data, it is possible to perform various calculations (i.e. band structures, transport, etc.).

I wrote it as a lightweight alternative to the "Interface for developers":

http://www.openmx-square.org/openmx_man3.8/node168.html

with a particular idea to play around tight binding Hamiltonians in python/scipy and Matlab. The source codes are hosted on github:

https://github.com/pulkin/openmx-hks

Feel free to comment there.

Artem
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Re: openmx-hks ( No.1 )
Date: 2017/03/08 11:13
Name: T. Ozaki

Dear Artem,

Thank you very much for sharing your valuable tool
which will promote for others to try such an analysis
and to develop further useful tools.

We will touch the tool in the manual of the next
release of OpenMX.

Best regards,

Taisuke Ozaki
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