 |
(git:3add494)
|
|
(git:3add494)
|
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. More... | |
| subroutine, public | gal_forces (gal, r_last_update_pbc, iparticle, jparticle, f_nonbond, use_virial, cell, particle_set) |
| forces generated by the GAL19 potential More... | |
| subroutine, public | setup_gal_arrays (nonbonded, potparm, glob_loc_list, glob_cell_v, glob_loc_list_a, cell) |
| ... More... | |
| subroutine, public | destroy_gal_arrays (glob_loc_list, glob_cell_v, glob_loc_list_a) |
| ... More... | |
| 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 More... | |
Implementation of the GAL19 potential.
| 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.
| 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 | ... |
Definition at line 59 of file manybody_gal.F.
| 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
| 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 |
Definition at line 372 of file manybody_gal.F.
| 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 | ||
| ) |
...
| nonbonded | ... |
| potparm | ... |
| glob_loc_list | ... |
| glob_cell_v | ... |
| glob_loc_list_a | ... |
| cell | ... |
Definition at line 641 of file manybody_gal.F.
| 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 | ||
| ) |
...
| glob_loc_list | ... |
| glob_cell_v | ... |
| glob_loc_list_a | ... |
Definition at line 743 of file manybody_gal.F.
| 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
| 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.
1.9.1