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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_interactions.F407 kind_radius = 0.0_dp
427 kind_radius = MAX(kind_radius, set_radius(iset))
433 kind_radius=kind_radius, &
476 kind_radius=kind_radius)
478 kind_radius = MAX(kind_radius, se_control%cutoff_exc)
481 kind_radius=kind_radius)
530 kind_radius=kind_radius)
532 ikind, name, kind_radius*conv
664 kind_radius=kind_radius, &
671 kind_radius=kind_radius)
[all …]
H A Dec_environment.F176 harris_basis%kind_radius = basis_set%kind_radius
H A Dqs_tensors.F184 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, kind_radius=i_radius(ikind))
188 CALL get_gto_basis_set(basis_j(ikind)%gto_basis_set, kind_radius=j_radius(ikind))
213 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, kind_radius=i_radius(ikind))
218 CALL get_gto_basis_set(basis_j(ikind)%gto_basis_set, kind_radius=j_radius(ikind))
723 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, kind_radius=kind_radius_i)
724 CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, kind_radius=kind_radius_j)
725 CALL get_gto_basis_set(basis_k(kkind)%gto_basis_set, kind_radius=kind_radius_k)
1134 sphi=sphi_i, zet=zeti, kind_radius=kind_radius_i)
1138 sphi=sphi_j, zet=zetj, kind_radius=kind_radius_j)
1142 sphi=sphi_k, zet=zetk, kind_radius=kind_radius_k)
H A Dmp2_ri_libint.F225 kind_radius=RI_basis_parameter(ikind)%kind_radius)
229 basis_S0(ikind)%kind_radius = RI_basis_parameter(ikind)%kind_radius
233 basis_S0(ikind)%set_radius(1) = RI_basis_parameter(ikind)%kind_radius
245 basis_S0(ikind)%pgf_radius(1, 1) = RI_basis_parameter(ikind)%kind_radius
H A Dmao_methods.F559 pbasis%kind_radius = basis_set%kind_radius
569 basis_set%kind_radius = orb_basis_set_list(ikind)%gto_basis_set%kind_radius
H A Dqs_fb_env_methods.F794 REAL(KIND=dp) :: auto_cutoff_scale, kind_radius local
830 CALL get_gto_basis_set(gto_basis_set=basis_set, kind_radius=kind_radius)
831 rcut(ikind) = kind_radius*auto_cutoff_scale
H A Dxas_tdp_integrals.F703 CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind))
708 CALL get_gto_basis_set(basis_b(ikind)%gto_basis_set, kind_radius=b_radius(ikind))
809 CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind))
814 CALL get_gto_basis_set(basis_c(ikind)%gto_basis_set, kind_radius=c_radius(ikind))
835 CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind))
839 CALL get_gto_basis_set(basis_c(ikind)%gto_basis_set, kind_radius=c_radius(ikind))
H A Dkg_environment.F185 CALL get_gto_basis_set(gto_basis_set=lri_aux_basis, kind_radius=radb)
366 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
H A Dqs_tddfpt2_stda_types.F169 kind_radius=stda_kernel%kind_param_set(ikind)%kind_param%rcut)
H A Dqs_neighbor_lists.F500 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
514 … CALL get_gto_basis_set(gto_basis_set=aux_fit_basis_set, kind_radius=aux_fit_radius(ikind))
866 CALL get_gto_basis_set(gto_basis_set=ri_basis_set, kind_radius=ri_radius(ikind))
1481 CALL get_gto_basis_set(gto_basis_set=abas, kind_radius=a_radius(ikind))
1486 CALL get_gto_basis_set(gto_basis_set=bbas, kind_radius=b_radius(ikind))
H A Dhfx_screening_methods.F570 kind_radius_a = basis_parameter(ikind)%kind_radius
586 kind_radius_b = basis_parameter(jkind)%kind_radius
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_interactions.F408 kind_radius = 0.0_dp
430 kind_radius = MAX(kind_radius, set_radius(iset))
436 kind_radius=kind_radius, &
479 kind_radius=kind_radius)
481 kind_radius = MAX(kind_radius, se_control%cutoff_exc)
484 kind_radius=kind_radius)
533 kind_radius=kind_radius)
535 ikind, name, kind_radius*conv
667 kind_radius=kind_radius, &
674 kind_radius=kind_radius)
[all …]
H A Dqs_tensors.F179 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, kind_radius=i_radius(ikind))
183 CALL get_gto_basis_set(basis_j(ikind)%gto_basis_set, kind_radius=j_radius(ikind))
208 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, kind_radius=i_radius(ikind))
213 CALL get_gto_basis_set(basis_j(ikind)%gto_basis_set, kind_radius=j_radius(ikind))
681 CALL get_gto_basis_set(basis_i(ikind)%gto_basis_set, kind_radius=kind_radius_i)
682 CALL get_gto_basis_set(basis_j(jkind)%gto_basis_set, kind_radius=kind_radius_j)
683 CALL get_gto_basis_set(basis_k(kkind)%gto_basis_set, kind_radius=kind_radius_k)
987 sphi=sphi_i, zet=zeti, kind_radius=kind_radius_i)
991 sphi=sphi_j, zet=zetj, kind_radius=kind_radius_j)
995 sphi=sphi_k, zet=zetk, kind_radius=kind_radius_k)
H A Dkg_environment.F241 harris_basis%kind_radius = basis_set%kind_radius
315 CALL get_gto_basis_set(gto_basis_set=lri_aux_basis, kind_radius=radb)
496 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
H A Dmp2_ri_libint.F225 kind_radius=RI_basis_parameter(ikind)%kind_radius)
229 basis_S0(ikind)%kind_radius = RI_basis_parameter(ikind)%kind_radius
233 basis_S0(ikind)%set_radius(1) = RI_basis_parameter(ikind)%kind_radius
245 basis_S0(ikind)%pgf_radius(1, 1) = RI_basis_parameter(ikind)%kind_radius
H A Dmao_methods.F559 pbasis%kind_radius = basis_set%kind_radius
569 basis_set%kind_radius = orb_basis_set_list(ikind)%gto_basis_set%kind_radius
H A Dqs_fb_env_methods.F794 REAL(KIND=dp) :: auto_cutoff_scale, kind_radius local
830 CALL get_gto_basis_set(gto_basis_set=basis_set, kind_radius=kind_radius)
831 rcut(ikind) = kind_radius*auto_cutoff_scale
H A Dqs_neighbor_lists.F501 CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
515 … CALL get_gto_basis_set(gto_basis_set=aux_fit_basis_set, kind_radius=aux_fit_radius(ikind))
867 CALL get_gto_basis_set(gto_basis_set=ri_basis_set, kind_radius=ri_radius(ikind))
1447 CALL get_gto_basis_set(gto_basis_set=abas, kind_radius=a_radius(ikind))
1452 CALL get_gto_basis_set(gto_basis_set=bbas, kind_radius=b_radius(ikind))
H A Dhfx_screening_methods.F570 kind_radius_a = basis_parameter(ikind)%kind_radius
586 kind_radius_b = basis_parameter(jkind)%kind_radius
H A Dhfx_types.F262 REAL(dp) :: kind_radius component
911 kind_radius=basis_parameter(ikind)%kind_radius)
H A Dxas_tdp_utils.F2044 CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind))
2049 CALL get_gto_basis_set(basis_b(ikind)%gto_basis_set, kind_radius=b_radius(ikind))
2150 CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind))
2155 CALL get_gto_basis_set(basis_c(ikind)%gto_basis_set, kind_radius=c_radius(ikind))
2176 CALL get_gto_basis_set(basis_a(ikind)%gto_basis_set, kind_radius=a_radius(ikind))
2180 CALL get_gto_basis_set(basis_c(ikind)%gto_basis_set, kind_radius=c_radius(ikind))
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dbasis_set_types.F69 REAL(KIND=dp) :: kind_radius component
264 bout%kind_radius = bin%kind_radius
379 pbasis%kind_radius = basis_set%kind_radius
663 SUBROUTINE get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, & argument
677 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: kind_radius local
706 IF (PRESENT(kind_radius)) kind_radius = gto_basis_set%kind_radius
1858 SUBROUTINE set_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, & argument
1872 REAL(KIND=dp), INTENT(IN), OPTIONAL :: kind_radius local
1895 IF (PRESENT(kind_radius)) gto_basis_set%kind_radius = kind_radius
H A Daux_basis_set.F211 aux_basis%kind_radius = 0.0_dp
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dbasis_set_types.F73 REAL(KIND=dp) :: kind_radius component
269 bout%kind_radius = bin%kind_radius
384 pbasis%kind_radius = basis_set%kind_radius
668 SUBROUTINE get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, & argument
682 REAL(KIND=dp), INTENT(OUT), OPTIONAL :: kind_radius local
711 IF (PRESENT(kind_radius)) kind_radius = gto_basis_set%kind_radius
1871 SUBROUTINE set_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, & argument
1885 REAL(KIND=dp), INTENT(IN), OPTIONAL :: kind_radius local
1908 IF (PRESENT(kind_radius)) gto_basis_set%kind_radius = kind_radius
H A Daux_basis_set.F211 aux_basis%kind_radius = 0.0_dp

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