get_ith_nl Subroutine

public subroutine get_ith_nl(nl, i, c, neigh, dist, nn)

Once that the neighbor list have been initialized and updated, this function provide a logical array for atom i with all interactions that should be computed and corresponding distances.

Arguments

Type IntentOptional Attributes Name
type(ommp_neigh_list), intent(in) :: nl

Neigh list object
integer(kind=ip), intent(in) :: i

Index of atom for which the neigbor list is required
real(kind=rp), intent(in) :: c(3,nl%n)

Coordinates in input
integer(kind=ip), intent(out) :: neigh(nl%n)

Integer array with neighbors' indexes. Only the first nn elements are valid
real(kind=rp), intent(out) :: dist(nl%n)

Array for returning distances. Only the first nn elements are valid
integer(kind=ip), intent(out) :: nn

Number of neighbors

Called by

proc~~get_ith_nl~~CalledByGraph proc~get_ith_nl get_ith_nl proc~vdw_potential vdw_potential proc~vdw_potential->proc~get_ith_nl proc~vdw_geomgrad vdw_geomgrad proc~vdw_geomgrad->proc~get_ith_nl proc~ommp_get_vdw_energy ommp_get_vdw_energy proc~ommp_get_vdw_energy->proc~vdw_potential proc~ommp_vdw_geomgrad ommp_vdw_geomgrad proc~ommp_vdw_geomgrad->proc~vdw_geomgrad proc~ommp_full_geomgrad ommp_full_geomgrad proc~ommp_full_geomgrad->proc~vdw_geomgrad proc~ommp_get_full_energy ommp_get_full_energy proc~ommp_get_full_energy->proc~ommp_get_vdw_energy proc~c_ommp_vdw_geomgrad C_ommp_vdw_geomgrad proc~c_ommp_vdw_geomgrad->proc~ommp_vdw_geomgrad proc~c_ommp_get_vdw_energy C_ommp_get_vdw_energy proc~c_ommp_get_vdw_energy->proc~ommp_get_vdw_energy proc~c_ommp_full_geomgrad C_ommp_full_geomgrad proc~c_ommp_full_geomgrad->proc~ommp_full_geomgrad proc~c_ommp_get_full_energy C_ommp_get_full_energy proc~c_ommp_get_full_energy->proc~ommp_get_full_energy

Contents