[CP2K-user] KS matrix in real space

[高鹏]

Hello, everyone!
I am trying to output KS matrix in real_space, but the matrixes' difference 
is very small with and without DFT%PRINT%S_CSR_WRITE%REAL_SPACE as follows:

K_space             Real_space          Difference
1  1  -9.50E-01    1  1  -9.50E-01    -7.50E-06
1  2  6.72E-01     1  2  6.72E-01      3.77E-06
1  3  1.03E-02     1  3  1.03E-02     -4.20E-07
1  4  7.04E-02     1  4  7.04E-02      6.81E-07
1  5  -6.85E-02    1  5  -6.85E-02    -4.62E-07
1  6  -7.22E-03    1  6  -7.22E-03     5.91E-07
1  7  -6.82E-02    1  7  -6.82E-02    -9.12E-07
1  8  6.49E-02     1  8  6.49E-02      5.68E-07
1  9  -5.21E-02    1  9  -5.21E-02    -3.84E-08
1  10  -6.97E-02   1  10  -6.97E-02   -7.87E-07

I tried in CP2k 8.2 and trunk versions and got the same result. Did I miss 
something to get the correct KS matrix in real space? 
BTW, are the basis in the spherical molden file and KS matrix in the same 
order? Both are generated in CP2K.

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