manybody_gal21 Module Reference

Implementation of the GAL21 potential. More...

Functions/Subroutines
subroutine, public	gal21_energy (pot_loc, gal21, r_last_update_pbc, iparticle, jparticle, cell, particle_set, mm_section)
	Main part of the energy evaluation of GAL2119.
subroutine, public	gal21_forces (gal21, r_last_update_pbc, iparticle, jparticle, f_nonbond, pv_nonbond, use_virial, cell, particle_set)
	forces generated by the GAL2119 potential
subroutine, public	setup_gal21_arrays (nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, cell)
	...
subroutine, public	destroy_gal21_arrays (glob_loc_list, glob_cell_v, glob_loc_list_a)
	...
subroutine, public	print_nr_ions_gal21 (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 the GAL21 potential.

Author

Clabaut Paul

Function/Subroutine Documentation

gal21_energy()

subroutine, public manybody_gal21::gal21_energy	(	real(kind=dp), intent(out)	pot_loc,
		type(gal21_pot_type), pointer	gal21,
		type(pos_type), dimension(:), pointer	r_last_update_pbc,
		integer, intent(in)	iparticle,
		integer, intent(in)	jparticle,
		type(cell_type), pointer	cell,
		type(particle_type), dimension(:), pointer	particle_set,
		type(section_vals_type), pointer	mm_section
	)

Main part of the energy evaluation of GAL2119.

Parameters

pot_loc	value of total potential energy
gal21	all parameters of GAL2119
r_last_update_pbc	position of every atoms on previous frame
iparticle	first index of the atom of the evaluated pair
jparticle	second index of the atom of the evaluated pair
cell	dimension of the pbc cell
particle_set	full list of atoms of the system
mm_section	...

Author

Clabaut Paul - 2019 - ENS de Lyon

Definition at line 59 of file manybody_gal21.F.

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gal21_forces()

subroutine, public manybody_gal21::gal21_forces	(	type(gal21_pot_type), pointer	gal21,
		type(pos_type), dimension(:), pointer	r_last_update_pbc,
		integer, intent(in)	iparticle,
		integer, intent(in)	jparticle,
		real(kind=dp), dimension(:, :), intent(inout)	f_nonbond,
		real(kind=dp), dimension(:, :), intent(inout)	pv_nonbond,
		logical, intent(in)	use_virial,
		type(cell_type), pointer	cell,
		type(particle_type), dimension(:), pointer	particle_set
	)

forces generated by the GAL2119 potential

Parameters

gal21	all parameters of GAL2119
r_last_update_pbc	position of every atoms on previous frame
iparticle	first index of the atom of the evaluated pair
jparticle	second index of the atom of the evaluated pair
f_nonbond	all the forces applying on the system
pv_nonbond	...
use_virial	request of usage of virial (for barostat)
cell	dimension of the pbc cell
particle_set	full list of atoms of the system

Author

Clabaut Paul - 2019 - ENS de Lyon

Definition at line 396 of file manybody_gal21.F.

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setup_gal21_arrays()

subroutine, public manybody_gal21::setup_gal21_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 741 of file manybody_gal21.F.

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destroy_gal21_arrays()

subroutine, public manybody_gal21::destroy_gal21_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 843 of file manybody_gal21.F.

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print_nr_ions_gal21()

subroutine, public manybody_gal21::print_nr_ions_gal21	(	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 869 of file manybody_gal21.F.

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