/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_interactions.F | 407 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 …]
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H A D | ec_environment.F | 176 harris_basis%kind_radius = basis_set%kind_radius
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H A D | qs_tensors.F | 184 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)
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H A D | mp2_ri_libint.F | 225 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
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H A D | mao_methods.F | 559 pbasis%kind_radius = basis_set%kind_radius 569 basis_set%kind_radius = orb_basis_set_list(ikind)%gto_basis_set%kind_radius
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H A D | qs_fb_env_methods.F | 794 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
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H A D | xas_tdp_integrals.F | 703 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))
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H A D | kg_environment.F | 185 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))
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H A D | qs_tddfpt2_stda_types.F | 169 kind_radius=stda_kernel%kind_param_set(ikind)%kind_param%rcut)
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H A D | qs_neighbor_lists.F | 500 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))
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H A D | hfx_screening_methods.F | 570 kind_radius_a = basis_parameter(ikind)%kind_radius 586 kind_radius_b = basis_parameter(jkind)%kind_radius
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_interactions.F | 408 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 …]
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H A D | qs_tensors.F | 179 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)
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H A D | kg_environment.F | 241 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))
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H A D | mp2_ri_libint.F | 225 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
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H A D | mao_methods.F | 559 pbasis%kind_radius = basis_set%kind_radius 569 basis_set%kind_radius = orb_basis_set_list(ikind)%gto_basis_set%kind_radius
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H A D | qs_fb_env_methods.F | 794 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
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H A D | qs_neighbor_lists.F | 501 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))
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H A D | hfx_screening_methods.F | 570 kind_radius_a = basis_parameter(ikind)%kind_radius 586 kind_radius_b = basis_parameter(jkind)%kind_radius
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H A D | hfx_types.F | 262 REAL(dp) :: kind_radius component 911 kind_radius=basis_parameter(ikind)%kind_radius)
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H A D | xas_tdp_utils.F | 2044 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))
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | basis_set_types.F | 69 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
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H A D | aux_basis_set.F | 211 aux_basis%kind_radius = 0.0_dp
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | basis_set_types.F | 73 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
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H A D | aux_basis_set.F | 211 aux_basis%kind_radius = 0.0_dp
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