MOS in Molden Format

Luca luca.d... at gmail.com
Sat Aug 4 11:58:17 CEST 2018



Dear Matt


Could you please let me know if the orbitals projected on the CARTESIAN - 
GTOs are normalized?


The basis set (Normalized-Cartesian-GTOs) printed in the MOLDEN formatted 
file is consistent with the basis set printed by the NWCHEM code. 

When I use the MOLDEN formatted file printed by NWCHEM, my code gives the 
right number of electrons. 

When I use the orbitals printed by CP2K, I am not able to get the right 
number of electrons in the system. 

Considering that the basis set is the same, the CP2K orbitals projected on 
the Normalized-Cartesian-GTOs could not be normalized.

Best Regards
Luca 


On Tuesday, July 31, 2018 at 8:09:31 AM UTC+2, Luca wrote:
>
> Dear Matt
>
> the correct clause should be
>
>  IF (ABS(mo_coeff(orbmap(orbital))) .GT. 10.0**(-digits))
>
>
>
> Best Regards
>
> Luca
>
>
>
>
> On Monday, July 30, 2018 at 8:30:38 AM UTC+2, Luca wrote:
>>
>> 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 
>>>>
>>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180804/af489fd3/attachment.html>


More information about the CP2K-user mailing list