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Axel Kohlmeyer
2020-06-26 11:14:40 -04:00
parent bdb4cc561c
commit 40b62e11b1
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src/MANYBODY/pair_eam.cpp
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@ -669,6 +669,7 @@ void PairEAM::file2array()
// create a z2r array for each file against other files, only for I >= J // create a z2r array for each file against other files, only for I >= J
// interpolate zri and zrj to a single grid and cutoff // interpolate zri and zrj to a single grid and cutoff
// final z2r includes unit conversion of 27.2 eV/Hartree and 0.529 Ang/Bohr
double zri,zrj; double zri,zrj;