|
subroutine, public | qs_neighbor_list_types::neighbor_list_iterator_create (iterator_set, nl, search, nthread) |
| Neighbor list iterator functions.
|
|
subroutine, public | qs_neighbor_list_types::neighbor_list_iterator_release (iterator_set) |
| ...
|
|
subroutine, public | qs_neighbor_list_types::nl_set_sub_iterator (iterator_set, ikind, jkind, iatom, mepos) |
| ...
|
|
integer function, public | qs_neighbor_list_types::neighbor_list_iterate (iterator_set, mepos) |
| ...
|
|
integer function, public | qs_neighbor_list_types::nl_sub_iterate (iterator_set, mepos) |
| ...
|
|
subroutine, public | qs_neighbor_list_types::get_iterator_info (iterator_set, mepos, ikind, jkind, nkind, ilist, nlist, inode, nnode, iatom, jatom, r, cell) |
| ...
|
|
subroutine, public | qs_neighbor_list_types::get_iterator_task (iterator_set, task, mepos) |
| Captures the current state of the iterator in a neighbor_list_task_type.
|
|
subroutine, public | qs_neighbor_list_types::add_neighbor_list (neighbor_list_set, atom, neighbor_list) |
| Add a new neighbor list to a neighbor list set.
|
|
subroutine, public | qs_neighbor_list_types::add_neighbor_node (neighbor_list, neighbor, cell, r, exclusion_list, nkind) |
| Add a new neighbor list node to a neighbor list.
|
|
subroutine, public | qs_neighbor_list_types::allocate_neighbor_list_set (neighbor_list_set, symmetric) |
| Allocate and initialize a set of neighbor lists.
|
|
subroutine, public | qs_neighbor_list_types::deallocate_neighbor_list_set (neighbor_list_set) |
| Deallocate a neighbor list set.
|
|
subroutine, public | qs_neighbor_list_types::get_neighbor_list_set (neighbor_list_set, nlist, symmetric) |
| Return the components of a neighbor list set.
|
|
subroutine, public | qs_neighbor_list_types::get_neighbor_list_set_p (neighbor_list_sets, nlist, symmetric) |
| Return the components of the first neighbor list set.
|
|
subroutine, public | qs_neighbor_list_types::release_neighbor_list_sets (nlists) |
| releases an array of neighbor_list_sets
|
|