how to compute polarization

[nadler]

Hi Madeleine,
As far as I know, cp2k does not print it out directly and you have to
calculate the dipoles prior to get the polarizabilities. Here are the
sections that are necessary:
  &DFT
[...]
    &REAL_TIME_PROPAGATION
      PROPAGATOR ETRS
      MAX_ITER 200
      MAT_EXP ARNOLDI
      INITIAL_WFN SCF_WFN
      EPS_ITER 1.0E-9
      EXP_ACCURACY 1.0E-10
    &END REAL_TIME_PROPAGATION
    &EFIELD
      ENVELOP CONSTANT
      INTENSITY 4.427E11
      POLARISATION 1 0 0
      WAVELENGTH 514
      &CONSTANT_ENV
        START_STEP 0
        END_STEP 1
      &END CONSTANT_ENV
    &END EFIELD
[...]
    &PRINT
      &MOMENTS
        REFERENCE COM
      &END MOMENTS
    &END PRINT
  &END DFT


You might check the input page for further details. Hanning Chen
published recently a paper where he explains how to get the Raman
spectrum (Chen et al, JPCC, 2010, 114, p. 14384).

Cheers, Roger