CP2K/ASE vibration analysis question

[Chanwoo Noh]

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
)
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), 
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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