/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_interactions.F | 88 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 …]
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H A D | core_ppl.F | 349 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 …]
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H A D | qs_neighbor_lists.F | 309 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)
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H A D | energy_corrections.F | 1663 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_interactions.F | 91 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 …]
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H A D | core_ppl.F | 330 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 …]
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H A D | kg_energy_corrections.F | 841 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)
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H A D | qs_neighbor_lists.F | 310 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
H A D | external_potential_types.F | 130 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
H A D | external_potential_types.F | 130 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 …]
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