/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | mp2_direct_method.F | 172 POINTER :: screen_coeffs_kind, tmp_R_1, tmp_R_2, & local 200 … private_lib, p_work, screen_coeffs_set, screen_coeffs_kind, screen_coeffs_pgf, & 214 coeffs_kind_max0 = MAXVAL(screen_coeffs_kind(:, :)%x(2)) 236 do_periodic, screen_coeffs_set, screen_coeffs_kind, & 243 do_periodic, screen_coeffs_set, screen_coeffs_kind, & 437 screen_kind_ij = screen_coeffs_kind(jkind, ikind)%x(1)*rab2 + & 438 screen_coeffs_kind(jkind, ikind)%x(2) 439 screen_kind_kl = screen_coeffs_kind(lkind, kkind)%x(1)*rcd2 + & 440 screen_coeffs_kind(lkind, kkind)%x(2)
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H A D | hfx_derivatives.F | 206 POINTER :: screen_coeffs_kind, tmp_R_1, tmp_R_2, & local 563 screen_coeffs_kind => actual_x_data%screen_funct_coeffs_kind 578 screen_coeffs_set, screen_coeffs_kind, & 720 coeffs_kind_max0 = MAXVAL(screen_coeffs_kind(:, :)%x(2)) 941 … do_periodic, screen_coeffs_set, screen_coeffs_kind, coeffs_kind_max0, & 947 … do_periodic, screen_coeffs_set, screen_coeffs_kind, coeffs_kind_max0, & 1018 IF ((screen_coeffs_kind(jkind, ikind)%x(1)*rab2 + & 1019 screen_coeffs_kind(jkind, ikind)%x(2)) + & 1020 (screen_coeffs_kind(lkind, kkind)%x(1)*rcd2 + & 1021 screen_coeffs_kind(lkind, kkind)%x(2)) + pmax_atom < log10_eps_schwarz) CYCLE [all …]
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H A D | mp2_ri_libint.F | 480 POINTER :: screen_coeffs_kind, tmp_R_1, tmp_R_2, & local 506 … private_lib, p_work, screen_coeffs_set, screen_coeffs_kind, screen_coeffs_pgf, & 714 coeffs_kind_max0 = MAXVAL(screen_coeffs_kind(:, :)%x(2)) 735 do_periodic, screen_coeffs_set, screen_coeffs_kind, & 1003 … private_lib, p_work, screen_coeffs_set, screen_coeffs_kind, screen_coeffs_pgf, & argument 1038 POINTER :: screen_coeffs_kind local 1187 screen_coeffs_kind => shm_master_x_data%screen_funct_coeffs_kind
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H A D | hfx_energy_potential.F | 234 POINTER :: screen_coeffs_kind, tmp_R_1, tmp_R_2, & local 839 screen_coeffs_kind => shm_master_x_data%screen_funct_coeffs_kind 862 screen_coeffs_set, screen_coeffs_kind, & 1042 coeffs_kind_max0 = MAXVAL(screen_coeffs_kind(:, :)%x(2)) 1066 … do_periodic, screen_coeffs_kind, coeffs_kind_max0, log10_eps_schwarz, cell, & 1166 do_periodic, screen_coeffs_set, screen_coeffs_kind, & 1173 do_periodic, screen_coeffs_set, screen_coeffs_kind, & 1236 screen_kind_ij = screen_coeffs_kind(jkind, ikind)%x(1)*rab2 + & 1237 screen_coeffs_kind(jkind, ikind)%x(2) 1238 screen_kind_kl = screen_coeffs_kind(lkind, kkind)%x(1)*rcd2 + & [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | mp2_direct_method.F | 172 POINTER :: screen_coeffs_kind, tmp_R_1, tmp_R_2, & local 200 … private_lib, p_work, screen_coeffs_set, screen_coeffs_kind, screen_coeffs_pgf, & 214 coeffs_kind_max0 = MAXVAL(screen_coeffs_kind(:, :)%x(2)) 236 do_periodic, screen_coeffs_set, screen_coeffs_kind, & 243 do_periodic, screen_coeffs_set, screen_coeffs_kind, & 437 screen_kind_ij = screen_coeffs_kind(jkind, ikind)%x(1)*rab2 + & 438 screen_coeffs_kind(jkind, ikind)%x(2) 439 screen_kind_kl = screen_coeffs_kind(lkind, kkind)%x(1)*rcd2 + & 440 screen_coeffs_kind(lkind, kkind)%x(2)
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H A D | hfx_derivatives.F | 203 POINTER :: screen_coeffs_kind, tmp_R_1, tmp_R_2, & local 557 screen_coeffs_kind => actual_x_data%screen_funct_coeffs_kind 572 screen_coeffs_set, screen_coeffs_kind, & 714 coeffs_kind_max0 = MAXVAL(screen_coeffs_kind(:, :)%x(2)) 935 … do_periodic, screen_coeffs_set, screen_coeffs_kind, coeffs_kind_max0, & 941 … do_periodic, screen_coeffs_set, screen_coeffs_kind, coeffs_kind_max0, & 1012 IF ((screen_coeffs_kind(jkind, ikind)%x(1)*rab2 + & 1013 screen_coeffs_kind(jkind, ikind)%x(2)) + & 1014 (screen_coeffs_kind(lkind, kkind)%x(1)*rcd2 + & 1015 screen_coeffs_kind(lkind, kkind)%x(2)) + pmax_atom < log10_eps_schwarz) CYCLE [all …]
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H A D | mp2_ri_libint.F | 480 POINTER :: screen_coeffs_kind, tmp_R_1, tmp_R_2, & local 506 … private_lib, p_work, screen_coeffs_set, screen_coeffs_kind, screen_coeffs_pgf, & 714 coeffs_kind_max0 = MAXVAL(screen_coeffs_kind(:, :)%x(2)) 735 do_periodic, screen_coeffs_set, screen_coeffs_kind, & 1003 … private_lib, p_work, screen_coeffs_set, screen_coeffs_kind, screen_coeffs_pgf, & argument 1038 POINTER :: screen_coeffs_kind local 1187 screen_coeffs_kind => shm_master_x_data%screen_funct_coeffs_kind
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H A D | hfx_energy_potential.F | 234 POINTER :: screen_coeffs_kind, tmp_R_1, tmp_R_2, & local 839 screen_coeffs_kind => shm_master_x_data%screen_funct_coeffs_kind 862 screen_coeffs_set, screen_coeffs_kind, & 1042 coeffs_kind_max0 = MAXVAL(screen_coeffs_kind(:, :)%x(2)) 1066 … do_periodic, screen_coeffs_kind, coeffs_kind_max0, log10_eps_schwarz, cell, & 1166 do_periodic, screen_coeffs_set, screen_coeffs_kind, & 1173 do_periodic, screen_coeffs_set, screen_coeffs_kind, & 1236 screen_kind_ij = screen_coeffs_kind(jkind, ikind)%x(1)*rab2 + & 1237 screen_coeffs_kind(jkind, ikind)%x(2) 1238 screen_kind_kl = screen_coeffs_kind(lkind, kkind)%x(1)*rcd2 + & [all …]
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