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implementation of get_dipole_moment() function in ase interface#49
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cvmbb wants to merge 3 commits intoisayevlab:mainfrom
Open
implementation of get_dipole_moment() function in ase interface#49cvmbb wants to merge 3 commits intoisayevlab:mainfrom
cvmbb wants to merge 3 commits intoisayevlab:mainfrom
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Contributor
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Hi Christoph. |
Author
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Hi Roman, thanks, I just added the new pull request for the dipoles to the new repo. |
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This change allows for obtaining the dipole moment from the computed charges and hence for the computation of IR intensities, obtaining nice spectra via the ASE vibrations module: https://wiki.fysik.dtu.dk/ase/ase/vibrations/infrared.html
It also adds a small test, and fixes a minor bug in get_potential_energy() function returning the wrong shape and missing argument in _nblist_pbc_cpu.