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initial version of AMOEBA/HIPPO force field files

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This commit is contained in:
Steve Plimpton
2021-08-25 13:53:31 -06:00
parent 25d9d5dfff
commit b2b807f9b9
52 changed files with 59025 additions and 422 deletions
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14
src/atom.cpp
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@ -203,6 +203,12 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
rho = drho = esph = desph = cv = nullptr;
vest = nullptr;
// AMOEBA package
maxspecial15 = 1;
nspecial15 = nullptr;
special15 = nullptr;
// DIELECTRIC package
area = ed = em = epsilon = curvature = q_unscaled = nullptr;
@ -539,6 +545,11 @@ void Atom::peratom_create()
add_peratom("eff_plastic_strain_rate",&eff_plastic_strain_rate,DOUBLE,0);
add_peratom("damage",&damage,DOUBLE,0);
// AMOEBA package
add_peratom("nspecial15",&nspecial15,INT,0);
add_peratom_vary("special15",&special15,tagintsize,&maxspecial15,&nspecial15,0);
// DIELECTRIC package
add_peratom("area",&area,DOUBLE,0);
@ -654,7 +665,8 @@ void Atom::set_atomflag_defaults()
mesont_flag = 0;
contact_radius_flag = smd_data_9_flag = smd_stress_flag = 0;
eff_plastic_strain_flag = eff_plastic_strain_rate_flag = 0;
nspecial15_flag = 0;
pdscale = 1.0;
}