MOS in Molden Format

[Luca]

Dear Matt


The following code seems to give the correct MOLDEN-FORMAT.  Please note 
that: 

 1) I modified  (irow_in+orbital ) in  (irow_in+orbital – 1)

 2) I tested molden formatted files containing no more than s,p,d functions.

 

DO orbital = 1, 15

   IF (orbmap(orbital) .NE. 0) THEN

       WRITE (iw, fmtstr1) irow_in+orbital - 1 , mo_coeff(orbmap(orbital))

   END IF 

END DO

 

By adding the following clause:

  IF (mo_coeff(orbmap(orbital)) .GT. 10.0**(-digits))

 

One obtains an incomplete MODLEN formatted file since it misses some 
coefficients greater than  10.0**(-digits). 

 

Best Regards.

Luca 

On Saturday, July 28, 2018 at 6:41:21 PM UTC+2, Matt W wrote:
>
> 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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