[CP2K-user] [CP2K:14687] plotting band structure

[hut... at chem.uzh.ch]

Hi

you did it the wrong way round. You need to loop over the number
of indices and then print index_to_cell.

1 ->  0 0 0
2 ->  0 0 1
...

Index is now the position of the matrix in the output (0||i)
and there will be no L, -L pair.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Elaheh Akhoundi" 
Sent by: cp... at googlegroups.com
Date: 02/04/2021 02:06PM
Subject: Re: [CP2K:14687] plotting band structure

Hi Juerg Hutter, 
Thank you very much for your help. I have already printed index to cell mapping by changing the source code. I used a neighbor_list iterator and printed cell(1:3) and also cell_to_index values.   It looks something like this:
index=          -2           0           0
 block #           6
 -----------
 -----------
 index=          -1           0           0
 block #           2
 -----------
 -----------
 index=           0           0           0
 block #           1
 -----------
 -----------
 index=           1           0           0
 block #           3
 -----------
 -----------
 but I am noticing that -L cells are also printed, you can see in the indices file that 100 and -100 both exist. also when I get the Kohn Sham Hamltonian 85 blocks are printed. which is consistent with what I get from the cell to index map. so it seems like L and -L computational cell Hamiltonians are both being printed? even though in the Hamiltonian file they aren't transpose of each other, which I think may be wrong.
Could you possibly give me some advice?
Many thanks,
Elaheh

  
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