exercises:2018_ethz_mmm:infrared_2018
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exercises:2018_ethz_mmm:infrared_2018 [2018/04/20 10:40] – dpasserone | exercises:2018_ethz_mmm:infrared_2018 [2018/04/20 14:09] – dpasserone | ||
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You will find a fortran program in the repository, called ** dipole_correlation.f90 ** | You will find a fortran program in the repository, called ** dipole_correlation.f90 ** | ||
- | Compile it (module load gcc; gfortran -o dipole.x dipole_correlation.f90 ). This program computes the correlation function of the (derivative of) the dipole moment and performs the Fourier transform. | + | This program computes the correlation function of the (derivative of) the dipole moment and performs the Fourier transform. |
- | Run ** cp2k ** with the ** md*.inp ** input files (for the two molecules). Note that the dipole moment and derivatives are extracted from simulation and saved in a file dip*traj (check the input). Run first 5000 steps, then edit the file dipole.in | + | Run ** cp2k ** with the ** md*.inp ** input files (for the two molecules). Note that the dipole moment and derivatives are extracted from simulation and saved in a file dip*traj (check the input). Run first 5000 steps, then edit the file dipole.in |
This will generate the autocorrelation function of the dipole derivative (why?) and its Fourier transform (frequency domain). | This will generate the autocorrelation function of the dipole derivative (why?) and its Fourier transform (frequency domain). | ||
exercises/2018_ethz_mmm/infrared_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1