bond order potential 计算在 bondordermd.f90
ReaxFF
1444
eij = - 0.5_dp*scale*(reaxFFDe(1,nboij)*BOij_s*expij + reaxFFDe(2,nboij)*BOij_pi + reaxFFDe(3,nboij)*BOij_pipi)
bond order potential 计算在 bondordermd.f90
1444
eij = - 0.5_dp*scale*(reaxFFDe(1,nboij)*BOij_s*expij + reaxFFDe(2,nboij)*BOij_pi + reaxFFDe(3,nboij)*BOij_pipi)
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