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 More...

Functions/Subroutines
subroutine, public	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	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	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	setup_siepmann_arrays (nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, cell)
	...

subroutine, public	destroy_siepmann_arrays (glob_loc_list, glob_cell_v, glob_loc_list_a)
	...

subroutine, public	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

Detailed Description

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

History: 12.2012 created

Author: Dorothea Golze

Function/Subroutine Documentation

◆ siepmann_energy()

subroutine, public manybody_siepmann::siepmann_energy	(	real(kind=dp), intent(out)	pot_loc,
		type(siepmann_pot_type), pointer	siepmann,
		type(pos_type), dimension(:), pointer	r_last_update_pbc,
		integer, intent(in)	atom_a,
		integer, intent(in)	atom_b,
		integer, intent(in)	nloc_size,
		integer, dimension(2, 1:nloc_size)	full_loc_list,
		real(kind=dp), dimension(3)	cell_v,
		type(cell_type), pointer	cell,
		real(kind=dp)	drij,
		type(particle_type), dimension(:), pointer	particle_set,
		integer, intent(inout)	nr_oh,
		integer, intent(inout)	nr_h3o,
		integer, intent(inout)	nr_o
	)

energy of two-body dipole term and three-body term

Parameters

pot_loc	...
siepmann	...
r_last_update_pbc	...
atom_a	...
atom_b	...
nloc_size	...
full_loc_list	...
cell_v	...
cell	...
drij	...
particle_set	...
nr_oh	number of OH- ions near surface
nr_h3o	number of hydronium ions near surface
nr_o	number of O^(2-) ions near surface

Author: Dorothea Golze - 11.2012 - University of Zurich

Definition at line 68 of file manybody_siepmann.F.

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◆ siepmann_forces_v3()

subroutine, public manybody_siepmann::siepmann_forces_v3	(	type(siepmann_pot_type), pointer	siepmann,
		type(pos_type), dimension(:), pointer	r_last_update_pbc,
		real(kind=dp), dimension(3)	cell_v,
		integer, intent(in)	n_loc_size,
		integer, dimension(2, 1:n_loc_size)	full_loc_list,
		integer, intent(in)	iparticle,
		integer, intent(in)	jparticle,
		real(kind=dp), dimension(:, :), intent(inout)	f_nonbond,
		logical, intent(in)	use_virial,
		real(kind=dp), intent(in)	rcutsq,
		type(cell_type), pointer	cell,
		type(particle_type), dimension(:), pointer	particle_set
	)

forces generated by the three-body term

Parameters

siepmann	...
r_last_update_pbc	...
cell_v	...
n_loc_size	...
full_loc_list	...
iparticle	...
jparticle	...
f_nonbond	...
use_virial	...
rcutsq	...
cell	...
particle_set	...

History: Using a local list of neighbors

Definition at line 536 of file manybody_siepmann.F.

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◆ siepmann_forces_v2()

subroutine, public manybody_siepmann::siepmann_forces_v2	(	type(siepmann_pot_type), pointer	siepmann,
		type(pos_type), dimension(:), pointer	r_last_update_pbc,
		real(kind=dp), dimension(3)	cell_v,
		type(cell_type), pointer	cell,
		integer, intent(in)	iparticle,
		integer, intent(in)	jparticle,
		real(kind=dp), dimension(:, :), intent(inout)	f_nonbond,
		logical, intent(in)	use_virial,
		real(kind=dp), intent(in)	rcutsq,
		type(particle_type), dimension(:), pointer	particle_set
	)

forces generated by the dipole term

Parameters

siepmann	...
r_last_update_pbc	...
cell_v	...
cell	...
iparticle	...
jparticle	...
f_nonbond	...
use_virial	...
rcutsq	...
particle_set	...

History: Using a local list of neighbors

Definition at line 626 of file manybody_siepmann.F.

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◆ setup_siepmann_arrays()

subroutine, public manybody_siepmann::setup_siepmann_arrays	(	type(fist_neighbor_type), pointer	nonbonded,
		type(pair_potential_pp_type), pointer	potparm,
		integer, dimension(:, :), pointer	glob_loc_list,
		real(kind=dp), dimension(:, :), pointer	glob_cell_v,
		integer, dimension(:), pointer	glob_loc_list_a,
		type(cell_type), pointer	cell
	)

...

Parameters

nonbonded	...
potparm	...
glob_loc_list	...
glob_cell_v	...
glob_loc_list_a	...
cell	...

History

Definition at line 705 of file manybody_siepmann.F.

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◆ destroy_siepmann_arrays()

subroutine, public manybody_siepmann::destroy_siepmann_arrays	(	integer, dimension(:, :), pointer	glob_loc_list,
		real(kind=dp), dimension(:, :), pointer	glob_cell_v,
		integer, dimension(:), pointer	glob_loc_list_a
	)

...

Parameters

glob_loc_list	...
glob_cell_v	...
glob_loc_list_a	...

Definition at line 807 of file manybody_siepmann.F.

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◆ print_nr_ions_siepmann()

subroutine, public manybody_siepmann::print_nr_ions_siepmann	(	integer, intent(inout)	nr_ions,
		type(section_vals_type), pointer	mm_section,
		type(mp_para_env_type), optional, pointer	para_env,
		logical, intent(in)	print_oh,
		logical, intent(in)	print_h3o,
		logical, intent(in)	print_o
	)

prints the number of OH- ions or H3O+ ions near surface

Parameters

nr_ions	number of ions
mm_section	...
para_env	...
print_oh	flag indicating if number OH- is printed
print_h3o	flag indicating if number H3O+ is printed
print_o	flag indicating if number O^(2-) is printed

Definition at line 833 of file manybody_siepmann.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ siepmann_energy()

◆ siepmann_forces_v3()

◆ siepmann_forces_v2()

◆ setup_siepmann_arrays()

◆ destroy_siepmann_arrays()

◆ print_nr_ions_siepmann()