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subroutine, public | fist_nonbond_env_types::fist_nonbond_env_get (fist_nonbond_env, potparm14, potparm, nonbonded, rlist_cut, rlist_lowsq, aup, lup, ei_scale14, vdw_scale14, shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, rcore_last_update_pbc, cell_last_update, num_update, last_update, counter, natom_types, long_range_correction, ij_kind_full_fac, eam_data, quip_data, nequip_data, allegro_data, deepmd_data, charges) |
| sets a fist_nonbond_env More...
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subroutine, public | fist_nonbond_env_types::fist_nonbond_env_set (fist_nonbond_env, potparm14, potparm, rlist_cut, rlist_lowsq, nonbonded, aup, lup, ei_scale14, vdw_scale14, shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, rcore_last_update_pbc, cell_last_update, num_update, last_update, counter, natom_types, long_range_correction, eam_data, quip_data, nequip_data, allegro_data, deepmd_data, charges) |
| sets a fist_nonbond_env More...
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subroutine, public | fist_nonbond_env_types::fist_nonbond_env_create (fist_nonbond_env, atomic_kind_set, potparm14, potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, vdw_scale14, shift_cutoff) |
| allocates and intitializes a fist_nonbond_env More...
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subroutine, public | fist_nonbond_env_types::fist_nonbond_env_release (fist_nonbond_env) |
| releases the given fist_nonbond_env (see doc/ReferenceCounting.html) More...
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