/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | hfx_screening_methods.F | 169 nsetb = basis_parameter(jkind)%nset 170 nsgfb => basis_parameter(jkind)%nsgf 239 nsetb = basis_parameter(jkind)%nset 375 nseta = basis_parameter(ikind)%nset 376 zeta => basis_parameter(ikind)%zet 485 nseta = basis_parameter(ikind)%nset 486 zeta => basis_parameter(ikind)%zet 568 nseta = basis_parameter(ikind)%nset 569 zeta => basis_parameter(ikind)%zet 724 nseta = basis_parameter(ikind)%nset [all …]
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H A D | hfx_communication.F | 116 nseta = basis_parameter(ikind)%nset 117 nsgfa => basis_parameter(ikind)%nsgf 119 nsetb = basis_parameter(jkind)%nset 120 nsgfb => basis_parameter(jkind)%nsgf 267 nseta = basis_parameter(ikind)%nset 268 nsgfa => basis_parameter(ikind)%nsgf 270 nsetb = basis_parameter(jkind)%nset 271 nsgfb => basis_parameter(jkind)%nsgf 337 basis_parameter => actual_x_data%basis_parameter 478 basis_parameter(ikind)%nsgf_total*basis_parameter(jkind)%nsgf_total [all …]
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H A D | hfx_types.F | 407 POINTER :: basis_parameter component 877 ALLOCATE (basis_parameter(nkind)) 915 basis_parameter(ikind)%nsgfl = 0 916 nset = basis_parameter(ikind)%nset 935 npgfa => basis_parameter(ikind)%npgf 936 nseta = basis_parameter(ikind)%nset 937 nl_a => basis_parameter(ikind)%nsgfl 955 nseta = basis_parameter(ikind)%nset 958 npgfa => basis_parameter(ikind)%npgf 1002 DO i = 1, SIZE(basis_parameter) [all …]
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H A D | mp2_ri_libint.F | 809 zetc => basis_parameter(kkind)%zet 1100 basis_parameter => actual_x_data%basis_parameter 1251 nseta = basis_parameter(ikind)%nset 1252 npgfa => basis_parameter(ikind)%npgf 1253 la_max => basis_parameter(ikind)%lmax 1254 nsgfa => basis_parameter(ikind)%nsgf 1292 lb_max => basis_parameter(jkind)%lmax 1293 nsetb = basis_parameter(jkind)%nset 1294 npgfb => basis_parameter(jkind)%npgf 1296 sphi_b => basis_parameter(jkind)%sphi [all …]
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H A D | hfx_energy_potential.F | 439 basis_parameter => actual_x_data%basis_parameter 497 nseta = basis_parameter(ikind)%nset 498 npgfa => basis_parameter(ikind)%npgf 499 la_max => basis_parameter(ikind)%lmax 500 nsgfa => basis_parameter(ikind)%nsgf 532 lb_max => basis_parameter(jkind)%lmax 533 nsetb = basis_parameter(jkind)%nset 534 npgfb => basis_parameter(jkind)%npgf 537 nsgfb => basis_parameter(jkind)%nsgf 1860 nseta = basis_parameter(ikind)%nset [all …]
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H A D | mp2_direct_method.F | 295 nsgfb => basis_parameter(jkind)%nsgf 296 nsgfa => basis_parameter(ikind)%nsgf 329 nsgfb => basis_parameter(jkind)%nsgf 330 nsgfa => basis_parameter(ikind)%nsgf 378 npgfa => basis_parameter(ikind)%npgf 379 nseta = basis_parameter(ikind)%nset 380 zeta => basis_parameter(ikind)%zet 381 nsgfa => basis_parameter(ikind)%nsgf 390 npgfb => basis_parameter(jkind)%npgf 391 nsetb = basis_parameter(jkind)%nset [all …]
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H A D | hfx_derivatives.F | 377 basis_parameter => actual_x_data%basis_parameter 444 lb_max => basis_parameter(jkind)%lmax 445 npgfb => basis_parameter(jkind)%npgf 446 nsetb = basis_parameter(jkind)%nset 448 sphi_b => basis_parameter(jkind)%sphi 449 nsgfb => basis_parameter(jkind)%nsgf 594 nseta = basis_parameter(ikind)%nset 595 npgfa => basis_parameter(ikind)%npgf 596 la_max => basis_parameter(ikind)%lmax 597 nsgfa => basis_parameter(ikind)%nsgf [all …]
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H A D | hfx_load_balance_methods.F | 239 kind_of, basis_parameter, pmax_set, pmax_atom, & 2016 kind_of, basis_parameter, particle_set, & 2021 kind_of, basis_parameter, particle_set, & 2034 nsgfa => basis_parameter(ikind)%nsgf 2035 nsgfb => basis_parameter(jkind)%nsgf 2036 npgfa => basis_parameter(ikind)%npgf 2037 npgfb => basis_parameter(jkind)%npgf 2059 nsgfc => basis_parameter(kkind)%nsgf 2060 nsgfd => basis_parameter(lkind)%nsgf 2061 npgfc => basis_parameter(kkind)%npgf [all …]
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H A D | hfx_pair_list_methods.F | 457 …list(natom, list, set_list, i_start, i_end, j_start, j_end, kind_of, basis_parameter, particle_set… argument 467 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local 491 nseta = basis_parameter(ikind)%nset 496 nsetb = basis_parameter(jkind)%nset 552 …SUBROUTINE build_atomic_pair_list(natom, atomic_pair_list, kind_of, basis_parameter, particle_set,… argument 558 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local 583 nseta = basis_parameter(ikind)%nset 588 nsetb = basis_parameter(jkind)%nset 644 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local 673 nseta = basis_parameter(ikind)%nset [all …]
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H A D | mp2.F | 184 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local 351 CALL hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, do_admm_rpa_exx) 357 dimen = dimen + SUM(basis_parameter(ikind)%nsgf) 358 max_nset = MAX(max_nset, basis_parameter(ikind)%nset) 452 CALL build_index_table(natom, max_nset, mp2_biel%index_table, basis_parameter, kind_of) 788 CALL hfx_release_basis_types(basis_parameter) 817 PURE SUBROUTINE build_index_table(natom, max_nset, index_table, basis_parameter, kind_of) argument 820 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local 829 nset = basis_parameter(ikind)%nset 832 counter = counter + basis_parameter(ikind)%nsgf(iset)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | hfx_screening_methods.F | 169 nsetb = basis_parameter(jkind)%nset 170 nsgfb => basis_parameter(jkind)%nsgf 239 nsetb = basis_parameter(jkind)%nset 375 nseta = basis_parameter(ikind)%nset 376 zeta => basis_parameter(ikind)%zet 485 nseta = basis_parameter(ikind)%nset 486 zeta => basis_parameter(ikind)%zet 568 nseta = basis_parameter(ikind)%nset 569 zeta => basis_parameter(ikind)%zet 724 nseta = basis_parameter(ikind)%nset [all …]
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H A D | hfx_communication.F | 116 nseta = basis_parameter(ikind)%nset 117 nsgfa => basis_parameter(ikind)%nsgf 119 nsetb = basis_parameter(jkind)%nset 120 nsgfb => basis_parameter(jkind)%nsgf 267 nseta = basis_parameter(ikind)%nset 268 nsgfa => basis_parameter(ikind)%nsgf 270 nsetb = basis_parameter(jkind)%nset 271 nsgfb => basis_parameter(jkind)%nsgf 337 basis_parameter => actual_x_data%basis_parameter 478 basis_parameter(ikind)%nsgf_total*basis_parameter(jkind)%nsgf_total [all …]
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H A D | mp2_ri_libint.F | 809 zetc => basis_parameter(kkind)%zet 1100 basis_parameter => actual_x_data%basis_parameter 1251 nseta = basis_parameter(ikind)%nset 1252 npgfa => basis_parameter(ikind)%npgf 1253 la_max => basis_parameter(ikind)%lmax 1254 nsgfa => basis_parameter(ikind)%nsgf 1292 lb_max => basis_parameter(jkind)%lmax 1293 nsetb = basis_parameter(jkind)%nset 1294 npgfb => basis_parameter(jkind)%npgf 1296 sphi_b => basis_parameter(jkind)%sphi [all …]
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H A D | hfx_energy_potential.F | 439 basis_parameter => actual_x_data%basis_parameter 497 nseta = basis_parameter(ikind)%nset 498 npgfa => basis_parameter(ikind)%npgf 499 la_max => basis_parameter(ikind)%lmax 500 nsgfa => basis_parameter(ikind)%nsgf 532 lb_max => basis_parameter(jkind)%lmax 533 nsetb = basis_parameter(jkind)%nset 534 npgfb => basis_parameter(jkind)%npgf 537 nsgfb => basis_parameter(jkind)%nsgf 1860 nseta = basis_parameter(ikind)%nset [all …]
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H A D | hfx_types.F | 525 POINTER :: basis_parameter component 1544 ALLOCATE (basis_parameter(nkind)) 1582 basis_parameter(ikind)%nsgfl = 0 1583 nset = basis_parameter(ikind)%nset 1602 npgfa => basis_parameter(ikind)%npgf 1603 nseta = basis_parameter(ikind)%nset 1604 nl_a => basis_parameter(ikind)%nsgfl 1622 nseta = basis_parameter(ikind)%nset 1625 npgfa => basis_parameter(ikind)%npgf 1669 DO i = 1, SIZE(basis_parameter) [all …]
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H A D | mp2_direct_method.F | 295 nsgfb => basis_parameter(jkind)%nsgf 296 nsgfa => basis_parameter(ikind)%nsgf 329 nsgfb => basis_parameter(jkind)%nsgf 330 nsgfa => basis_parameter(ikind)%nsgf 378 npgfa => basis_parameter(ikind)%npgf 379 nseta = basis_parameter(ikind)%nset 380 zeta => basis_parameter(ikind)%zet 381 nsgfa => basis_parameter(ikind)%nsgf 390 npgfb => basis_parameter(jkind)%npgf 391 nsetb = basis_parameter(jkind)%nset [all …]
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H A D | hfx_derivatives.F | 383 basis_parameter => actual_x_data%basis_parameter 450 lb_max => basis_parameter(jkind)%lmax 451 npgfb => basis_parameter(jkind)%npgf 452 nsetb = basis_parameter(jkind)%nset 454 sphi_b => basis_parameter(jkind)%sphi 455 nsgfb => basis_parameter(jkind)%nsgf 600 nseta = basis_parameter(ikind)%nset 601 npgfa => basis_parameter(ikind)%npgf 602 la_max => basis_parameter(ikind)%lmax 603 nsgfa => basis_parameter(ikind)%nsgf [all …]
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H A D | hfx_load_balance_methods.F | 236 kind_of, basis_parameter, pmax_set, pmax_atom, & 2006 kind_of, basis_parameter, particle_set, & 2011 kind_of, basis_parameter, particle_set, & 2024 nsgfa => basis_parameter(ikind)%nsgf 2025 nsgfb => basis_parameter(jkind)%nsgf 2026 npgfa => basis_parameter(ikind)%npgf 2027 npgfb => basis_parameter(jkind)%npgf 2049 nsgfc => basis_parameter(kkind)%nsgf 2050 nsgfd => basis_parameter(lkind)%nsgf 2051 npgfc => basis_parameter(kkind)%npgf [all …]
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H A D | hfx_pair_list_methods.F | 457 …list(natom, list, set_list, i_start, i_end, j_start, j_end, kind_of, basis_parameter, particle_set… argument 467 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local 491 nseta = basis_parameter(ikind)%nset 496 nsetb = basis_parameter(jkind)%nset 552 …SUBROUTINE build_atomic_pair_list(natom, atomic_pair_list, kind_of, basis_parameter, particle_set,… argument 558 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local 583 nseta = basis_parameter(ikind)%nset 588 nsetb = basis_parameter(jkind)%nset 644 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local 673 nseta = basis_parameter(ikind)%nset [all …]
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H A D | mp2.F | 180 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local 328 CALL hfx_create_basis_types(basis_parameter, basis_info, qs_kind_set, do_admm_rpa_exx) 334 dimen = dimen + SUM(basis_parameter(ikind)%nsgf) 335 max_nset = MAX(max_nset, basis_parameter(ikind)%nset) 451 CALL build_index_table(natom, max_nset, mp2_biel%index_table, basis_parameter, kind_of) 787 CALL hfx_release_basis_types(basis_parameter) 816 PURE SUBROUTINE build_index_table(natom, max_nset, index_table, basis_parameter, kind_of) argument 819 TYPE(hfx_basis_type), DIMENSION(:), POINTER :: basis_parameter local 828 nset = basis_parameter(ikind)%nset 831 counter = counter + basis_parameter(ikind)%nsgf(iset)
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