/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_linres_epr_ownutils.F | 299 … REAL(dp) :: eps_r, eps_x, hard_radius, temp_so_soft, & local 417 hard_radius=hard_radius, & 439 IF (grid_atom%rad(ir) >= hard_radius) CYCLE 569 eps_r, eps_x, hard_radius, rho_spin, & local 689 hard_radius=hard_radius, & 711 IF (grid_atom%rad(ir) >= hard_radius) CYCLE
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H A D | qs_epr_hyp.F | 92 REAL(dp) :: arg, esum, hard_radius, hypanisotemp, & local 174 grid_atom=grid_atom, paw_atom=paw_atom, hard_radius=hard_radius) 200 IF (grid_atom%rad(ir) <= hard_radius) THEN 246 IF (grid_atom%rad(ir) <= hard_radius) THEN
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H A D | qs_linres_epr_nablavks.F | 124 hard_radius, hard_value, soft_value, sqrt_alpha, sqrt_rap local 328 hard_radius=hard_radius, & 388 IF (grid_atom%rad(ir) >= hard_radius) CYCLE 481 hard_radius=hard_radius, & 743 IF (grid_atom%rad(ir) >= hard_radius) CYCLE 821 IF (grid_atom%rad(ir) >= hard_radius) CYCLE
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H A D | qs_kind_types.F | 427 paw_atom, hard_radius, hard0_radius, max_rad_local, & argument 638 IF (PRESENT(hard_radius)) hard_radius = qs_kind%hard_radius 1247 CALL get_qs_kind(qs_kind=qs_kind, hard_radius=rc, & 1680 qs_kind%hard_radius = 1.2_dp 1682 qs_kind%hard_radius = 0.8_dp*bohr 1693 qs_kind%hard0_radius = qs_kind%hard_radius 1698 IF (qs_kind%hard_radius < qs_kind%hard0_radius) & 2655 SUBROUTINE set_qs_kind(qs_kind, paw_atom, ghost, floating, hard_radius, hard0_radius, & argument 2663 REAL(dp), INTENT(IN), OPTIONAL :: hard_radius, hard0_radius local 2688 IF (PRESENT(hard_radius)) qs_kind%hard_radius = hard_radius [all …]
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H A D | qs_linres_atom_current.F | 348 hard_radius=hard_radius_c, & 655 REAL(dp) :: hard_radius local 717 hard_radius=hard_radius, & 768 IF (grid_atom%rad(ir) .LE. hard_radius) THEN 1425 REAL(dp) :: hard_radius, r(3) local 1469 hard_radius=hard_radius, & 1487 IF (SUM(r(:)**2) .LE. (4.0_dp*hard_radius*hard_radius)) THEN
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H A D | qs_oce_methods.F | 109 hard_radius=hard_radius_a) 114 hard_radius=hard_radius_b)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_linres_epr_ownutils.F | 299 … REAL(dp) :: eps_r, eps_x, hard_radius, temp_so_soft, & local 417 hard_radius=hard_radius, & 439 IF (grid_atom%rad(ir) >= hard_radius) CYCLE 569 eps_r, eps_x, hard_radius, rho_spin, & local 689 hard_radius=hard_radius, & 711 IF (grid_atom%rad(ir) >= hard_radius) CYCLE
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H A D | qs_epr_hyp.F | 92 REAL(dp) :: arg, esum, hard_radius, hypanisotemp, & local 174 grid_atom=grid_atom, paw_atom=paw_atom, hard_radius=hard_radius) 200 IF (grid_atom%rad(ir) <= hard_radius) THEN 246 IF (grid_atom%rad(ir) <= hard_radius) THEN
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H A D | qs_linres_epr_nablavks.F | 126 gapw_max_alpha, hard_radius, hard_value, soft_value, sqrt_alpha, sqrt_rap local 336 hard_radius=hard_radius, & 396 IF (grid_atom%rad(ir) >= hard_radius) CYCLE 489 hard_radius=hard_radius, & 751 IF (grid_atom%rad(ir) >= hard_radius) CYCLE 829 IF (grid_atom%rad(ir) >= hard_radius) CYCLE
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H A D | qs_kind_types.F | 429 paw_atom, hard_radius, hard0_radius, max_rad_local, & argument 640 IF (PRESENT(hard_radius)) hard_radius = qs_kind%hard_radius 1276 CALL get_qs_kind(qs_kind=qs_kind, hard_radius=rc, & 1668 qs_kind%hard_radius = 1.2_dp 1670 qs_kind%hard_radius = 0.8_dp*bohr 1681 qs_kind%hard0_radius = qs_kind%hard_radius 1686 IF (qs_kind%hard_radius < qs_kind%hard0_radius) & 2645 SUBROUTINE set_qs_kind(qs_kind, paw_atom, ghost, floating, hard_radius, hard0_radius, & argument 2653 REAL(dp), INTENT(IN), OPTIONAL :: hard_radius, hard0_radius local 2678 IF (PRESENT(hard_radius)) qs_kind%hard_radius = hard_radius [all …]
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H A D | qs_linres_atom_current.F | 348 hard_radius=hard_radius_c, & 655 REAL(dp) :: hard_radius local 717 hard_radius=hard_radius, & 768 IF (grid_atom%rad(ir) .LE. hard_radius) THEN 1425 REAL(dp) :: hard_radius, r(3) local 1469 hard_radius=hard_radius, & 1487 IF (SUM(r(:)**2) .LE. (4.0_dp*hard_radius*hard_radius)) THEN
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H A D | qs_oce_methods.F | 104 hard_radius=hard_radius_a) 109 hard_radius=hard_radius_b)
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H A D | hfx_admm_utils.F | 262 admm_kind_set(ikind)%hard_radius = qs_kind_set(ikind)%hard_radius
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