manybody_gal Module Reference

Implementation of the GAL19 potential. More...

Functions/Subroutines
subroutine, public	gal_energy (pot_loc, gal, r_last_update_pbc, iparticle, jparticle, cell, particle_set, mm_section)
	Main part of the energy evaluation of GAL19.
subroutine, public	gal_forces (gal, r_last_update_pbc, iparticle, jparticle, f_nonbond, use_virial, cell, particle_set)
	forces generated by the GAL19 potential
subroutine, public	setup_gal_arrays (nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, cell)
	...
subroutine, public	destroy_gal_arrays (glob_loc_list, glob_cell_v, glob_loc_list_a)
	...
subroutine, public	print_nr_ions_gal (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 GAL19 potential.

Author

Clabaut Paul

Function/Subroutine Documentation

gal_energy()

subroutine, public manybody_gal::gal_energy	(	real(kind=dp), intent(out)	pot_loc,
		type(gal_pot_type), pointer	gal,
		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 GAL19.

Parameters

pot_loc	value of total potential energy
gal	all parameters of GAL19
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_gal.F.

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gal_forces()

subroutine, public manybody_gal::gal_forces	(	type(gal_pot_type), pointer	gal,
		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,
		logical, intent(in)	use_virial,
		type(cell_type), pointer	cell,
		type(particle_type), dimension(:), pointer	particle_set
	)

forces generated by the GAL19 potential

Parameters

gal	all parameters of GAL19
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
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 372 of file manybody_gal.F.

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setup_gal_arrays()

subroutine, public manybody_gal::setup_gal_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 641 of file manybody_gal.F.

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destroy_gal_arrays()

subroutine, public manybody_gal::destroy_gal_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 743 of file manybody_gal.F.

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print_nr_ions_gal()

subroutine, public manybody_gal::print_nr_ions_gal	(	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 769 of file manybody_gal.F.

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