MOS in Molden Format

[Matt W]

Hmmm, could you try recompiling after changing the lines around 323 - 330 
to something like 

     DO orbital = 1, 15
         IF (orbmap(orbital) .NE. 0) THEN
            WRITE (iw, fmtstr1) irow_in+orbital, mo_coeff(orbmap(orbital))
            IF (mo_coeff(orbmap(orbital)) .GT. 10.0**(-digits)) THEN
                WRITE(6,*) "skipping this orbital"
            END IF
         END IF
      END DO


i.e. take the original write statement out of the if clause. This should 
print all coefficients in molden format. 

If that works then I can try and see why the if statement doesn't work as 
expected ...

Matt

On Saturday, July 28, 2018 at 5:05:04 PM UTC+1, Luca wrote:
>
>
> 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 
>
> One = -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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