Lines Matching defs:collocate_gauge
1416 SUBROUTINE collocate_gauge(current_env, qs_env, rs_grid_x, rs_grid_y, rs_grid_z) subroutine
1418 TYPE(current_env_type) :: current_env
1419 TYPE(qs_environment_type), POINTER :: qs_env
1420 TYPE(realspace_grid_type), POINTER :: rs_grid_x, rs_grid_y, rs_grid_z
1422 … INTEGER :: i, iatom, ibeg, ibox, iend, imax, imin, &
1423 j, jatom, jbox, jmax, jmin, k, kbox, &
1424 kmax, kmin, lb(3), lb_local(3), natms, &
1425 natms_local, ng(3)
1426 REAL(KIND=dp) :: ab, buf_tmp, dist, dr(3), &
1427 gauge_atom_radius, offset(3), pa, pb, &
1428 point(3), pra(3), r(3), res(3), summe, &
1429 tmp, x, y, z local
1430 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: buf, nrm_atms_pnt
1431 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: atms_pnt, ratom
1432 REAL(kind=dp), DIMENSION(:, :, :), POINTER :: grid_x, grid_y, grid_z
1433 TYPE(cell_type), POINTER :: cell
1434 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
1435 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set