/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_efield_berry.F | 454 la_max => basis_set_a%lmax 455 la_min => basis_set_a%lmin 456 npgfa => basis_set_a%npgf 457 nseta = basis_set_a%nset 462 zeta => basis_set_a%zet 940 la_max => basis_set_a%lmax 941 la_min => basis_set_a%lmin 942 npgfa => basis_set_a%npgf 943 nseta = basis_set_a%nset 947 sphi_a => basis_set_a%sphi [all …]
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H A D | mp2_eri_gpw.F | 195 TYPE(gto_basis_set_type), POINTER :: basis_set_a local 252 first_sgfa => basis_set_a%first_sgf 253 la_max => basis_set_a%lmax 254 la_min => basis_set_a%lmin 255 npgfa => basis_set_a%npgf 256 nseta = basis_set_a%nset 257 nsgfa => basis_set_a%nsgf_set 258 rpgfa => basis_set_a%pgf_radius 259 set_radius_a => basis_set_a%set_radius 260 sphi_a => basis_set_a%sphi [all …]
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H A D | core_ppl.F | 185 IF (ASSOCIATED(basis_set_a)) THEN 264 first_sgfa => basis_set_a%first_sgf 265 la_max => basis_set_a%lmax 266 la_min => basis_set_a%lmin 267 npgfa => basis_set_a%npgf 268 nseta = basis_set_a%nset 269 nsgfa => basis_set_a%nsgf_set 270 rpgfa => basis_set_a%pgf_radius 271 set_radius_a => basis_set_a%set_radius 272 sphi_a => basis_set_a%sphi [all …]
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H A D | cp_dbcsr_cp2k_link.F | 581 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local 589 basis_set_list_b, basis_set_a, basis_set_b, nl_iterator, & 628 basis_set_a => basis_set_list_a(ikind)%gto_basis_set 629 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE 636 nset_a = basis_set_a%nset 638 npgf_a => basis_set_a%npgf 640 nshell_a => basis_set_a%nshell 643 l_a => basis_set_a%l 645 gcc_a => basis_set_a%gcc 647 zet_a => basis_set_a%zet [all …]
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H A D | mao_basis.F | 100 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local 178 NULLIFY (basis_set_a, basis_set_b) 179 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a, basis_type="ORB") 180 IF (ASSOCIATED(basis_set_a)) orb_basis_set_list(ikind)%gto_basis_set => basis_set_a
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H A D | mp2_eri.F | 219 la_max => basis_set_a%lmax 220 la_min => basis_set_a%lmin 221 nseta = basis_set_a%nset 223 sphi_a => basis_set_a%sphi 224 zeta => basis_set_a%zet 225 npgfa => basis_set_a%npgf 759 la_max => basis_set_a%lmax 760 la_min => basis_set_a%lmin 761 npgfa => basis_set_a%npgf 762 nseta = basis_set_a%nset [all …]
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H A D | mp2_ri_grad.F | 500 la_max => basis_set_a%lmax 501 la_min => basis_set_a%lmin 502 npgfa => basis_set_a%npgf 503 nseta = basis_set_a%nset 507 sphi_a => basis_set_a%sphi 508 zeta => basis_set_a%zet 741 la_max => basis_set_a%lmax 742 la_min => basis_set_a%lmin 743 npgfa => basis_set_a%npgf 744 nseta = basis_set_a%nset [all …]
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H A D | xtb_coulomb.F | 909 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE 913 first_sgfa => basis_set_a%first_sgf 914 la_max => basis_set_a%lmax 915 la_min => basis_set_a%lmin 916 npgfa => basis_set_a%npgf 917 nseta = basis_set_a%nset 918 nsgfa => basis_set_a%nsgf_set 919 rpgfa => basis_set_a%pgf_radius 920 set_radius_a => basis_set_a%set_radius 921 scon_a => basis_set_a%scon [all …]
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H A D | xas_tdp_integrals.F | 507 basis_set_a => basis_set_list_a(ikind)%gto_basis_set 508 first_sgfa => basis_set_a%first_sgf 509 la_max => basis_set_a%lmax 510 la_min => basis_set_a%lmin 511 npgfa => basis_set_a%npgf 512 nseta = basis_set_a%nset 513 nsgfa => basis_set_a%nsgf_set 514 zeta => basis_set_a%zet 515 rpgf_a => basis_set_a%pgf_radius 516 set_radius_a => basis_set_a%set_radius [all …]
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H A D | qs_loc_utils.F | 783 IF (ASSOCIATED(basis_set_a)) THEN 799 first_sgfa => basis_set_a%first_sgf 800 la_max => basis_set_a%lmax 801 la_min => basis_set_a%lmin 802 npgfa => basis_set_a%npgf 803 nseta = basis_set_a%nset 804 nsgfa => basis_set_a%nsgf_set 805 rpgfa => basis_set_a%pgf_radius 806 set_radius_a => basis_set_a%set_radius 807 sphi_a => basis_set_a%sphi [all …]
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H A D | kpoint_coulomb_2c.F | 349 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local 353 NULLIFY (basis_set_a, basis_set_b, data_block) 374 CALL get_qs_kind(qs_kind=qs_kind_set(kind_a), basis_set=basis_set_a, basis_type=basis_type) 382 CALL contraction_matrix_shg(basis_set_a, contr_a) 388 … fba=basis_set_a, fbb=basis_set_b, scona_shg=contr_a, sconb_shg=contr_b, omega=cutoff, &
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H A D | xtb_matrices.F | 508 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE 514 first_sgfa => basis_set_a%first_sgf 515 la_max => basis_set_a%lmax 516 la_min => basis_set_a%lmin 517 npgfa => basis_set_a%npgf 518 nseta = basis_set_a%nset 519 nsgfa => basis_set_a%nsgf_set 520 rpgfa => basis_set_a%pgf_radius 521 set_radius_a => basis_set_a%set_radius 522 scon_a => basis_set_a%scon [all …]
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H A D | qs_ks_atom.F | 148 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b, orb_basis local 258 CALL get_qs_kind(my_kind_set(ikind), basis_set=basis_set_a) 259 IF (ASSOCIATED(basis_set_a)) THEN 260 basis_set_list(ikind)%gto_basis_set => basis_set_a 354 basis_set_a => basis_set_list(ikind)%gto_basis_set 355 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_efield_berry.F | 454 la_max => basis_set_a%lmax 455 la_min => basis_set_a%lmin 456 npgfa => basis_set_a%npgf 457 nseta = basis_set_a%nset 462 zeta => basis_set_a%zet 940 la_max => basis_set_a%lmax 941 la_min => basis_set_a%lmin 942 npgfa => basis_set_a%npgf 943 nseta = basis_set_a%nset 947 sphi_a => basis_set_a%sphi [all …]
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H A D | mp2_eri_gpw.F | 194 TYPE(gto_basis_set_type), POINTER :: basis_set_a local 251 first_sgfa => basis_set_a%first_sgf 252 la_max => basis_set_a%lmax 253 la_min => basis_set_a%lmin 254 npgfa => basis_set_a%npgf 255 nseta = basis_set_a%nset 256 nsgfa => basis_set_a%nsgf_set 257 rpgfa => basis_set_a%pgf_radius 258 set_radius_a => basis_set_a%set_radius 259 sphi_a => basis_set_a%sphi [all …]
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H A D | core_ppl.F | 175 IF (ASSOCIATED(basis_set_a)) THEN 239 first_sgfa => basis_set_a%first_sgf 240 la_max => basis_set_a%lmax 241 la_min => basis_set_a%lmin 242 npgfa => basis_set_a%npgf 243 nseta = basis_set_a%nset 244 nsgfa => basis_set_a%nsgf_set 245 rpgfa => basis_set_a%pgf_radius 246 set_radius_a => basis_set_a%set_radius 247 sphi_a => basis_set_a%sphi [all …]
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H A D | cp_dbcsr_cp2k_link.F | 581 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local 589 basis_set_list_b, basis_set_a, basis_set_b, nl_iterator, & 628 basis_set_a => basis_set_list_a(ikind)%gto_basis_set 629 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE 636 nset_a = basis_set_a%nset 638 npgf_a => basis_set_a%npgf 640 nshell_a => basis_set_a%nshell 643 l_a => basis_set_a%l 645 gcc_a => basis_set_a%gcc 647 zet_a => basis_set_a%zet [all …]
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H A D | mao_basis.F | 100 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local 178 NULLIFY (basis_set_a, basis_set_b) 179 CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set_a, basis_type="ORB") 180 IF (ASSOCIATED(basis_set_a)) orb_basis_set_list(ikind)%gto_basis_set => basis_set_a
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H A D | mp2_eri.F | 220 la_max => basis_set_a%lmax 221 la_min => basis_set_a%lmin 222 nseta = basis_set_a%nset 224 sphi_a => basis_set_a%sphi 225 zeta => basis_set_a%zet 226 npgfa => basis_set_a%npgf 760 la_max => basis_set_a%lmax 761 la_min => basis_set_a%lmin 762 npgfa => basis_set_a%npgf 763 nseta = basis_set_a%nset [all …]
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H A D | mp2_ri_grad.F | 499 la_max => basis_set_a%lmax 500 la_min => basis_set_a%lmin 501 npgfa => basis_set_a%npgf 502 nseta = basis_set_a%nset 506 sphi_a => basis_set_a%sphi 507 zeta => basis_set_a%zet 737 la_max => basis_set_a%lmax 738 la_min => basis_set_a%lmin 739 npgfa => basis_set_a%npgf 740 nseta = basis_set_a%nset [all …]
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H A D | xtb_coulomb.F | 909 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE 913 first_sgfa => basis_set_a%first_sgf 914 la_max => basis_set_a%lmax 915 la_min => basis_set_a%lmin 916 npgfa => basis_set_a%npgf 917 nseta = basis_set_a%nset 918 nsgfa => basis_set_a%nsgf_set 919 rpgfa => basis_set_a%pgf_radius 920 set_radius_a => basis_set_a%set_radius 921 scon_a => basis_set_a%scon [all …]
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H A D | qs_loc_utils.F | 753 IF (ASSOCIATED(basis_set_a)) THEN 769 first_sgfa => basis_set_a%first_sgf 770 la_max => basis_set_a%lmax 771 la_min => basis_set_a%lmin 772 npgfa => basis_set_a%npgf 773 nseta = basis_set_a%nset 774 nsgfa => basis_set_a%nsgf_set 775 rpgfa => basis_set_a%pgf_radius 776 set_radius_a => basis_set_a%set_radius 777 sphi_a => basis_set_a%sphi [all …]
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H A D | kpoint_coulomb_2c.F | 349 TYPE(gto_basis_set_type), POINTER :: basis_set_a, basis_set_b local 353 NULLIFY (basis_set_a, basis_set_b, data_block) 374 CALL get_qs_kind(qs_kind=qs_kind_set(kind_a), basis_set=basis_set_a, basis_type=basis_type) 382 CALL contraction_matrix_shg(basis_set_a, contr_a) 388 … fba=basis_set_a, fbb=basis_set_b, scona_shg=contr_a, sconb_shg=contr_b, omega=cutoff, &
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H A D | mp2_integrals.F | 2124 la_max => basis_set_a%lmax 2125 la_min => basis_set_a%lmin 2126 npgfa => basis_set_a%npgf 2127 nseta = basis_set_a%nset 2131 sphi_a => basis_set_a%sphi 2132 zeta => basis_set_a%zet 2823 la_max => basis_set_a%lmax 2824 la_min => basis_set_a%lmin 2825 npgfa => basis_set_a%npgf 2826 nseta = basis_set_a%nset [all …]
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H A D | xtb_matrices.F | 507 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE 513 first_sgfa => basis_set_a%first_sgf 514 la_max => basis_set_a%lmax 515 la_min => basis_set_a%lmin 516 npgfa => basis_set_a%npgf 517 nseta = basis_set_a%nset 518 nsgfa => basis_set_a%nsgf_set 519 rpgfa => basis_set_a%pgf_radius 520 set_radius_a => basis_set_a%set_radius 521 scon_a => basis_set_a%scon [all …]
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