manybody_siepmann.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	manybody_siepmann
	implementation of dipole and three-body part of Siepmann-Sprik potential dipole term: 3rd term in Eq. (1) in J. Chem. Phys., Vol. 102, p.511 three-body term: Eq. (4) in J. Chem. Phys., Vol. 102, p. 511 remaining terms of Siepmann-Sprik potential can be given via the GENPOT section

Functions/Subroutines
subroutine, public	manybody_siepmann::siepmann_energy (pot_loc, siepmann, r_last_update_pbc, atom_a, atom_b, nloc_size, full_loc_list, cell_v, cell, drij, particle_set, nr_oh, nr_h3o, nr_o)
	energy of two-body dipole term and three-body term
subroutine, public	manybody_siepmann::siepmann_forces_v3 (siepmann, r_last_update_pbc, cell_v, n_loc_size, full_loc_list, iparticle, jparticle, f_nonbond, use_virial, rcutsq, cell, particle_set)
	forces generated by the three-body term
subroutine, public	manybody_siepmann::siepmann_forces_v2 (siepmann, r_last_update_pbc, cell_v, cell, iparticle, jparticle, f_nonbond, use_virial, rcutsq, particle_set)
	forces generated by the dipole term
subroutine, public	manybody_siepmann::setup_siepmann_arrays (nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, cell)
	...
subroutine, public	manybody_siepmann::destroy_siepmann_arrays (glob_loc_list, glob_cell_v, glob_loc_list_a)
	...
subroutine, public	manybody_siepmann::print_nr_ions_siepmann (nr_ions, mm_section, para_env, print_oh, print_h3o, print_o)
	prints the number of OH- ions or H3O+ ions near surface