MOS in Molden Format

[Luca]

Dear Matt

Thank you for your answer. However, I still believe that the printed 
formats do not differ only for the ordering. Furthermore, modifying NDIGITS 
does not fix the issue. 

This means that the printed MOLDEN file cannot be used for quantitative 
post-processing.

I performed tests on H atoms and the H2 molecule, and in both the cases, 
the MOLDEN-file does not contain the right orbitals. 

Below I will report the H case. The orbital printed in the MOLDEN FORMAT is 
not normalized, as you can easily check by printing the OVERLAP matrix. 

Please find below the different formats and the overlap (NDIGITS = 12) :

 

CP2K-FORMAT : Occupied orbital of H

     1     1  H  1s        0.860523926375     

     2     1  H  2s       -0.147897200557     

     3     1  H  2px      -0.000000000000    

     4     1  H  2py      -0.000000000000    

     5     1  H  2pz      -0.000000000000   

 

MOLDEN-Format :Occupied orbital of H 

Ene= -0.25103226963873182

 Spin= Alpha

 Occup=   1.0000000000000000

     2  8.605239264E-01

 

OVERLAP

                                        1s 
                              2s  

1    1  H     1s        1.000000008914    -0.933553473764

2    1  H     2s       -0.933553473764     1.000000029566

-----------------------------------------------------------------------------------------------------------------------------------------

 

The right  MOLDEN FORMAT should be (I tested it):

     1    0.860523926375     

     2   -0.147897200557    

 

Best Regards.

Luca 
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