[CP2K-user] MOS in Molden Format

[Luca]

Dear Matthias

thank you a lot for the news.

Best Regards 
Luca 

On Thursday, April 22, 2021 at 9:33:45 PM UTC+2 Matthias Krack wrote:

> Dear Luca
>
> I have just applied a fix <https://github.com/cp2k/cp2k/issues/1335> 
> proposed by Hossam Elgabarty to the CP2K trunk (master) affecting the 
> transformation of spherical to Cartesian orbitals which includes also the 
> MOLDEN output. Perhaps that fix resolves the problem which you observed.
>
> Best regards
>
> Matthias
> On Saturday, August 4, 2018 at 11:58:17 AM UTC+2 Luca wrote:
>
>> 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 
>>>>>>
>>>>>
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