MOS in Molden Format

[Matt W]

Hi Luca,

the Molden ordering of p, d, f orbitals is quite different from CP2K.  
Details are in the source code or on the Molden webpage.

The NDIGITS keywords gives a cutoff for deciding a coefficient is zero. So 
if you increase it you should see more entries in the molden output. 
Setting it small you can get quite small output that is still OK for 
visualisation.

Matt

On Friday, July 20, 2018 at 11:55:45 AM UTC+1, Luca wrote:
>
> Dear Matt 
>
> Thanks a lot for your answer. Maybe there is a problem in the printing. 
> I am not able to understand why some of the coefficients of the GTOs in 
> the Molden Format differ from the ones printed  
> in the CP2K format. (please see below) Furthermore the two format differer 
> also on the number of coefficients which are 0.    
>
> FIRST H2O orbital  CP2K - FORMAT:
>      1     1  O  2s       -0.830225196
>      2     1  O  3s       -0.071821376
>      3     1  O  3px       0.000000000
>      4     1  O  3py       0.000000000
>      5     1  O  3pz      -0.184245524
>      6     1  O  4px      -0.000000000
>      7     1  O  4py       0.000000000
>      8     1  O  4pz      -0.064849590
>      9     1  O  3dx2     -0.005672488
>     10     1  O  3dxy      0.000000000
>     11     1  O  3dxz     -0.000000000
>     12     1  O  3dy2      0.003094800
>     13     1  O  3dyz      0.000000000
>     14     1  O  3dz2      0.002577688
>
>     15     2  H  1s       -0.329191443
>     16     2  H  2s       -0.160202370
>     17     2  H  2px      -0.000000000
>     18     2  H  2py       0.024560726
>     19     2  H  2pz      -0.011724829
>
>     20     3  H  1s       -0.329191443
>     21     3  H  2s       -0.160202370
>     22     3  H  2px       0.000000000
>     23     3  H  2py      -0.024560726
>     24     3  H  2pz      -0.011724829
>
>
> First H2O Orbital - MOLDEN FORMAT
>  Ene= -0.90227836886466661
>  Spin= Alpha
>  Occup=   2.0000000000000000
>      2  8.302251959088E-01
>      3  7.182137568042E-02
>      6  1.842455240316E-01
>      7  2.417110287291E-12
>      9  6.484958964826E-02
>     10  5.672487722343E-03
>     16  3.291914425302E-01
>     17  1.602023703270E-01
>     20  1.172482857017E-02
>     21  3.291914425209E-01
>     22  1.602023703239E-01
>     24  2.456072619181E-02
>     25  1.172482856855E-02
>
>
> My input is the following:
>
>
> &FORCE_EVAL
>   METHOD QUICKSTEP
>   &DFT
>     !WFN_RESTART_FILE_NAME .wfn
>     &PRINT
>      &MO
>       &EACH
>        QS_SCF 0
>       &END
>       FILENAME MOS
>       CARTESIAN
>       OCCUPATION_NUMBERS
>       EIGENVALUES
>       EIGENVECTORS
>       !MO_INDEX_RANGE 0 5
>       NDIGITS 12
>      &END
>     &END
>     BASIS_SET_FILE_NAME cp2k/data/BASIS_SET
>     POTENTIAL_FILE_NAME cp2k/data/POTENTIAL
>     &QS
>       EPS_DEFAULT 1.0E-10
>       MAP_CONSISTENT
>     &END QS
>     &SCF
>       MAX_SCF 100
>       EPS_SCF 1.0E-6
>       SCF_GUESS ATOMIC
>       &PRINT
>        &MO_ORTHONORMALITY
>        &END
>        &MOS_MOLDEN
>         &EACH
>         QS_SCF 0
>        &END
>       NDIGITS 9
>       FILENAME MOS-MOLDEN
>      &END
>     &END
>     &END SCF
>     &XC
>      &XC_FUNCTIONAL PADE
>      &END XC_FUNCTIONAL
>     &END XC
>   &END DFT
>   &SUBSYS
>     &CELL
>       ABC 6.0 6.0 6.0
>     &END CELL
>     &COORD
>     O   0.000000    0.000000   -0.065587
>     H   0.000000   -0.757136    0.520545
>     H   0.000000    0.757136    0.520545
>     &END COORD
>     &KIND H
>       BASIS_SET DZVP-GTH-PBE
>       POTENTIAL GTH-PBE-q1
>       MAO 5
>     &END KIND
>     &KIND O
>       BASIS_SET DZVP-GTH-PBE
>       POTENTIAL GTH-PBE-q6
>       MAO 13
>     &END KIND
>   &END SUBSYS
> &END FORCE_EVAL
> &GLOBAL
>   PROJECT H2O
>   RUN_TYPE ENERGY
>   PRINT_LEVEL MEDIUM
> &END GLOBAL
> ~                                                                          
>                                                                 
> ~                                   
>
>
>  
>
>
> On Friday, July 20, 2018 at 10:46:21 AM UTC+2, Matt W wrote:
>>
>> Hi Luca,
>>
>> the print key is hidden in the SCF section
>>
>>
>> https://manual.cp2k.org/cp2k-6_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/PRINT/MOS_MOLDEN.html
>>
>> it would be good to check it is working really correctly as it hasn't 
>> been used much compared to other output formats.
>>
>> The  code is in molden_utils.F.
>>
>> Matt
>>
>> On Friday, July 20, 2018 at 9:03:04 AM UTC+1, Luca wrote:
>>>
>>> Dear Developers
>>>
>>> I would need to print the Molecular orbitals (MOS) in the molden format  
>>> (with cartesian GTOs). 
>>>
>>> I checked that the molden format for MOS is available just in the 
>>> sections MINBAS_ANALYSIS and XAS. 
>>>
>>> Could you please give me a few hints on how to modify cp2k for printing 
>>> the MOS in the molden format?
>>>
>>>
>>> Best Regards
>>>
>>> Luca 
>>>
>>
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