orbcomp

Compute matrix elements between Bloch functions of the first 16 angular momentum projectors for the MT-spheres. This is done separately for each atom type.

The first 16 angular momentum projectors:

     1: |s><s|
     2: |p_x><p_x|
     3: |p_y><p_y|
     4: |p_z><p_z|
     5: |d_xy><d_xy|
     6: |d_yz><d_yz|
     7: |d_zx><d_zx|
     8: |d_x2-y2><d_x2-y2|
     9: |d_z2><dz2|
     10: |f><f|
     11: |f><f|
     12: |f><f|
     13: |f><f|
     14: |f><f|
     15: |f><f|
     16: |f><f|

An input file 'orbcomp_inp' is needed. It may look like this:

12 f
1
2
3
4
5
6
7
8
9
10
11
12

Explanation of first line: 12 means that you want to compute it for 12 atoms, "f" means that you do not need the f-states ("f" stands for false; "t" would mean you want f) After the first line you simply list the 12 atoms for which you need orbital decomposition.