[CP2K:8206] CP2K/ASE vibration analysis question

[Ole Schütt]

Dear Chanwoo,

adding support for get_dipole_moment() to the ASE Calculator is probably 
rather straightforward. While I would be happy to do the python part, 
I'm not quite sure how things work on the CP2K side. Therefore, I would 
suggest you to first try to figuring out why CP2K does not print the 
molden output in the first place:

   
https://github.com/cp2k/cp2k/blob/master/cp2k/src/motion/vibrational_analysis.F#L454

Cheers,
Ole

On 2016-10-04 04:23, Chanwoo Noh wrote:
> Dear all,
> 
> I have some question about using ASE tools for CP2K.
> I want to perform the vibration analysis using ASE interface, because
> some of the atoms of my system should be constrained.
> If some atoms are constrained, then normal CP2K calculation does not
> create the output file of .mol.
> (https://groups.google.com/forum/#!searchin/cp2k/vibration$20%7Csort:relevance/cp2k/vS_s3781V4g/_aryuXQrDAAJ
> [1])
> In this link, S Ling suggested to use the  CP2K/ASE interface in this
> situation.
> 
> When I follow the tutorial
> (https://wiki.fysik.dtu.dk/ase/ase/vibrations/vibrations.html?highlight=vibration
> [2]), calculating vibrational normal modes function, Vibrations()
> works.
> However, when I use the Infrared() function, following error message
> occurs.
> 
>   File "test.py", line 75, in <module>
>     main()
>   File "test.py", line 72, in main
>     ir.run()
>   File "/home/chanwoo/PROGRAM/ASE/ase/ase/vibrations/vibrations.py",
> line 129, in run
>     self.calculate(filename, fd)
>   File "/home/chanwoo/PROGRAM/ASE/ase/ase/vibrations/vibrations.py",
> line 146, in calculate
>     dipole = self.calc.get_dipole_moment(self.atoms)
>   File "/home/chanwoo/PROGRAM/ASE/ase/ase/calculators/calculator.py",
> line 361, in get_dipole_moment
>     return self.get_property('dipole', atoms)
>   File "/home/chanwoo/PROGRAM/ASE/ase/ase/calculators/calculator.py",
> line 374, in get_property
>     raise NotImplementedError
> NotImplementedError
> 
> I think that a dipole moment of molecules is needed when IR intensity
> is calculated, but the CP2K/ASE interface doesn't support the dipole
> moment calculation.
> Is there any method to implement the Infrared function?
> I would appreciate for any suggestions and comments.
> 
> The python script for calculating normal modes is as follows.
> 
> TEST.PY
> 
> #!/usr/bin/python
> from __future__ import division, print_function
> import os
> 
> from ase.structure import molecule
> from ase.optimize import BFGS
> from ase.calculators.cp2k import CP2K
> from ase.vibrations import Vibrations
> from ase.vibrations import Infrared
> 
> inp="""
> &FORCE_EVAL
>     METHOD Quickstep
>     &DFT
>         &PRINT
>             &MOMENTS
>                 PERIODIC    FALSE
>             &END
>         &END
> 
>         BASIS_SET_FILE_NAME BASIS_MOLOPT
>         POTENTIAL_FILE_NAME GTH_POTENTIALS
>         &MGRID
>             CUTOFF 400
>         &END MGRID
>         &XC
>             &XC_FUNCTIONAL PBE
>             &END XC_FUNCTIONAL
>         &END XC
>         &POISSON
>             PERIODIC NONE
>             PSOLVER MT
>         &END POISSON
>     &END DFT
>     &SUBSYS
>         &KIND O 
>             BASIS_SET DZVP-MOLOPT-SR-GTH
>             POTENTIAL GTH-PBE-q6
>         &END KIND
> 
>         &KIND H
>             BASIS_SET DZVP-MOLOPT-SR-GTH
>             POTENTIAL GTH-PBE-q1
>         &END KIND
>     &END SUBSYS
> &END FORCE_EVAL
> """
> 
> def main():
>     calc = CP2K(basis_set=None,
>             basis_set_file=None,
>             max_scf=None,
>             charge=None,
>             cutoff=None,
>             force_eval_method=None,
>             potential_file=None,
>             poisson_solver=None,
>             pseudo_potential=None,
>             stress_tensor=False,
>             uks=None,
>             xc=None,
>             label='test_H2O_GOPT', inp=inp)
>     h2o = molecule('H2O', calculator = calc)
>     h2o.center(vacuum=2.0)
>     BFGS(h2o).run()
>     print(h2o.get_potential_energy())
>     vib = Vibrations(h2o)
>     vib.run()
>     vib.summary()
>     ir = Infrared(h2o)
>     ir.run()
>     ir.summary()
> 
> main()
> 
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> 
> Links:
> ------
> [1]
> https://groups.google.com/forum/#!searchin/cp2k/vibration$20%7Csort:relevance/cp2k/vS_s3781V4g/_aryuXQrDAAJ
> [2]
> https://wiki.fysik.dtu.dk/ase/ase/vibrations/vibrations.html?highlight=vibration
> [3] https://groups.google.com/group/cp2k
> [4] https://groups.google.com/d/optout