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Mode calc with tot_virial calculation

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Alex Selimov 2020-11-01 21:08:42 -05:00
parent 4dcaddb2cb
commit 153b95194f
5 changed files with 119 additions and 0 deletions
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8
src/functions.f90
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@ -391,4 +391,12 @@ END FUNCTION StrDnCase
end if
end function permutation
pure function evtogp(virial)
real(kind=dp), dimension(6), intent(in) :: virial
real(kind=dp), dimension(6) :: evtogp
evtogp = virial * 1e21_dp * 1.602176565e-19_dp
end function
end module functions