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Searched refs:hard_radius (Results 1 – 13 of 13) sorted by relevance

/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_linres_epr_ownutils.F299 … 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
H A Dqs_epr_hyp.F92 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
H A Dqs_linres_epr_nablavks.F124 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
H A Dqs_kind_types.F427 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 …]
H A Dqs_linres_atom_current.F348 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
H A Dqs_oce_methods.F109 hard_radius=hard_radius_a)
114 hard_radius=hard_radius_b)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_linres_epr_ownutils.F299 … 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
H A Dqs_epr_hyp.F92 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
H A Dqs_linres_epr_nablavks.F126 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
H A Dqs_kind_types.F429 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 …]
H A Dqs_linres_atom_current.F348 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
H A Dqs_oce_methods.F104 hard_radius=hard_radius_a)
109 hard_radius=hard_radius_b)
H A Dhfx_admm_utils.F262 admm_kind_set(ikind)%hard_radius = qs_kind_set(ikind)%hard_radius