Home
last modified time | relevance | path

Searched defs:build_qs_neighbor_lists (Results 1 – 2 of 2) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_neighbor_lists.F294 CHARACTER(len=*), PARAMETER :: routineN = 'build_qs_neighbor_lists', & argument
298 INTEGER :: handle, ikind, iw, maxatom, nkind, &
300 LOGICAL :: all_potential_present, almo, dftb, do_hfx, dokp, explicit, gth_potential_present, &
301 lri_optbas, lrigpw, mic, molecule_only, nddo, paw_atom, paw_atom_present, rigpw, &
304 core_present, default_present, oce_present, orb_present, ppl_present, ppnl_present, &
305 ri_present, xb1_atom, xb2_atom
308 REAL(dp), ALLOCATABLE, DIMENSION(:) :: all_pot_rad, aux_fit_radius, c_radius, calpha, &
309 core_radius, oce_radius, orb_radius, ppl_radius, ppnl_radius, ri_radius, zeff
326 sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, sab_cn, sab_core, sab_gcp, sab_kp, &
327 sab_lrc, sab_orb, sab_scp, sab_se, sab_tbe, sab_vdw, sab_xb, sac_ae, sac_lri, sac_ppl, &
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_neighbor_lists.F295 CHARACTER(len=*), PARAMETER :: routineN = 'build_qs_neighbor_lists', & argument
299 INTEGER :: handle, ikind, iw, maxatom, nkind, &
301 LOGICAL :: all_potential_present, almo, dftb, do_hfx, dokp, explicit, gth_potential_present, &
302 lri_optbas, lrigpw, mic, molecule_only, nddo, paw_atom, paw_atom_present, rigpw, &
305 core_present, default_present, oce_present, orb_present, ppl_present, ppnl_present, &
306 ri_present, xb1_atom, xb2_atom
309 REAL(dp), ALLOCATABLE, DIMENSION(:) :: all_pot_rad, aux_fit_radius, c_radius, calpha, &
310 core_radius, oce_radius, orb_radius, ppl_radius, ppnl_radius, ri_radius, zeff
327 sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, sab_cn, sab_core, sab_gcp, sab_kp, &
328 sab_lrc, sab_orb, sab_scp, sab_se, sab_tbe, sab_vdw, sab_xb, sac_ae, sac_lri, sac_ppl, &
[all …]