MOS in Molden Format

[Luca]

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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