Home
last modified time | relevance | path

Searched refs:ppl_radius (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_interactions.F88 cval, ppl_radius, ppnl_radius, rcprj, zeta local
184 ppl_radius = MAX(ppl_radius, &
200 ppl_radius = MAX(ppl_radius, &
216 ppl_radius = MAX(ppl_radius, &
238 ppl_radius=ppl_radius, &
251 ppl_radius = core_charge_radius
257 ppl_radius = MAX(ppl_radius, &
263 ppl_radius = MAX(ppl_radius, &
283 ppl_radius=ppl_radius, &
830 ppl_radius=ppl_radius)
[all …]
H A Dcore_ppl.F349 lpot_present=lpotextended, ppl_radius=ppl_radius)
367 … CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ppl_radius=ppl_radius)
397 IF ((MAXVAL(set_radius_a(:)) + ppl_radius < dac) .OR. &
398 (MAXVAL(set_radius_b(:)) + ppl_radius < dbc)) THEN
403 IF (set_radius_a(iset) + ppl_radius < dac) CYCLE
407 IF (set_radius_b(jset) + ppl_radius < dbc) CYCLE
693 lpot_present=lpotextended, ppl_radius=ppl_radius)
710 CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ppl_radius=ppl_radius)
732 IF ((MAXVAL(set_radius_a(:)) + ppl_radius < dac)) CYCLE
737 IF (set_radius_a(iset) + ppl_radius < dac) CYCLE
[all …]
H A Dqs_neighbor_lists.F309 core_radius, oce_radius, orb_radius, ppl_radius, ppnl_radius, ri_radius, zeff local
456 ALLOCATE (ppl_present(nkind), ppl_radius(nkind))
457 ppl_radius = 0.0_dp
535 ppl_radius=ppl_radius(ikind), &
541 ppl_radius=ppl_radius(ikind), &
664 CALL pair_radius_setup(orb_present, ppl_present, orb_radius, ppl_radius, pair_radius)
932 DEALLOCATE (ppl_present, ppl_radius)
H A Denergy_corrections.F1663 REAL(dp), ALLOCATABLE, DIMENSION(:) :: orb_radius, ppl_radius, ppnl_radius local
1686 ALLOCATE (orb_radius(nkind), ppl_radius(nkind), ppnl_radius(nkind))
1718 ppl_radius=ppl_radius(ikind), &
1724 ppl_radius=ppl_radius(ikind), &
1729 ppl_radius(ikind) = 0.0_dp
1745 CALL pair_radius_setup(orb_present, ppl_present, orb_radius, ppl_radius, pair_radius)
1761 DEALLOCATE (orb_radius, ppl_radius, ppnl_radius)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_interactions.F91 cval, ppl_radius, ppnl_radius, rcprj, zeta local
189 ppl_radius = MAX(ppl_radius, &
204 ppl_radius = MAX(ppl_radius, &
219 ppl_radius = MAX(ppl_radius, &
239 ppl_radius=ppl_radius, &
252 ppl_radius = core_charge_radius
258 ppl_radius = MAX(ppl_radius, &
264 ppl_radius = MAX(ppl_radius, &
284 ppl_radius=ppl_radius, &
833 ppl_radius=ppl_radius)
[all …]
H A Dcore_ppl.F330 lpot_present=lpotextended, ppl_radius=ppl_radius)
347 … CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ppl_radius=ppl_radius)
377 IF ((MAXVAL(set_radius_a(:)) + ppl_radius < dac) .OR. &
378 (MAXVAL(set_radius_b(:)) + ppl_radius < dbc)) THEN
383 IF (set_radius_a(iset) + ppl_radius < dac) CYCLE
387 IF (set_radius_b(jset) + ppl_radius < dbc) CYCLE
644 lpot_present=lpotextended, ppl_radius=ppl_radius)
661 CALL get_potential(potential=sgp_potential, ecp_local=ecp_local, ppl_radius=ppl_radius)
683 IF ((MAXVAL(set_radius_a(:)) + ppl_radius < dac)) CYCLE
688 IF (set_radius_a(iset) + ppl_radius < dac) CYCLE
[all …]
H A Dkg_energy_corrections.F841 REAL(dp), ALLOCATABLE, DIMENSION(:) :: orb_radius, ppl_radius, ppnl_radius local
864 ALLOCATE (orb_radius(nkind), ppl_radius(nkind), ppnl_radius(nkind))
896 ppl_radius=ppl_radius(ikind), &
902 ppl_radius=ppl_radius(ikind), &
907 ppl_radius(ikind) = 0.0_dp
923 CALL pair_radius_setup(orb_present, ppl_present, orb_radius, ppl_radius, pair_radius)
939 DEALLOCATE (orb_radius, ppl_radius, ppnl_radius)
H A Dqs_neighbor_lists.F310 core_radius, oce_radius, orb_radius, ppl_radius, ppnl_radius, ri_radius, zeff local
457 ALLOCATE (ppl_present(nkind), ppl_radius(nkind))
458 ppl_radius = 0.0_dp
536 ppl_radius=ppl_radius(ikind), &
542 ppl_radius=ppl_radius(ikind), &
665 CALL pair_radius_setup(orb_present, ppl_present, orb_radius, ppl_radius, pair_radius)
933 DEALLOCATE (ppl_present, ppl_radius)
/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/
H A Dexternal_potential_types.F130 ppl_radius, ppnl_radius, & component
176 REAL(KIND=dp) :: ppl_radius, ppnl_radius component
456 potential%ppl_radius = 0.0_dp
842 core_charge_radius, ppl_radius, ppnl_radius, & argument
898 IF (PRESENT(ppl_radius)) ppl_radius = potential%ppl_radius
987 ppl_radius, ppnl_radius, ppl_present, ppnl_present, & argument
1042 IF (PRESENT(ppl_radius)) ppl_radius = potential%ppl_radius
2625 ppl_radius, ppnl_radius, lppnl, lprj_ppnl_max, & argument
2658 IF (PRESENT(ppl_radius)) potential%ppl_radius = ppl_radius
2729 ppl_radius, ppnl_radius, & argument
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/
H A Dexternal_potential_types.F130 ppl_radius, ppnl_radius, & component
176 REAL(KIND=dp) :: ppl_radius, ppnl_radius component
463 potential%ppl_radius = 0.0_dp
849 core_charge_radius, ppl_radius, ppnl_radius, & argument
905 IF (PRESENT(ppl_radius)) ppl_radius = potential%ppl_radius
1049 IF (PRESENT(ppl_radius)) ppl_radius = potential%ppl_radius
2666 IF (PRESENT(ppl_radius)) potential%ppl_radius = ppl_radius
2737 ppl_radius, ppnl_radius, & argument
2796 IF (PRESENT(ppl_radius)) potential%ppl_radius = ppl_radius
3078 pot_out%ppl_radius = pot_in%ppl_radius
[all …]