/dports/science/cp2k-data/cp2k-7.1.0/tools/autotune_grid/ |
H A D | l_utils.F | 60 SUBROUTINE return_l_info(l_info,la_min,la_max,lb_min,lb_max,ithread, & argument 65 INTEGER :: la_min, la_max, lb_min, & local 89 lb = (lb_max*(lb_max+1))/2 + lb_min + 1 117 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb 216 DO lb_min=0,lb_max 217 lb = (lb_max*(lb_max+1))/2 + lb_min + 1 236 DO lb_min=0,lb_max 237 lb = (lb_max*(lb_max+1))/2 + lb_min + 1 282 SUBROUTINE init_l_set_info_type(la_min,la_max,lb_min,lb_max,cmax,& argument 310 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb [all …]
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H A D | qs_integrate_potential.F | 41 p(j)%lb_max,p(j)%zetb,p(j)%lb_min, & 54 lb_max,zetb,lb_min,& argument 64 INTEGER, INTENT(IN) :: lb_min local 126 radius=exp_radius_very_extended(la_min,la_max,lb_min,lb_max,ra=ra,rb=rb,rp=rp,& 138 lb_min_local=lb_min 298 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/autotune_grid/ |
H A D | l_utils.F | 60 SUBROUTINE return_l_info(l_info,la_min,la_max,lb_min,lb_max,ithread, & argument 65 INTEGER :: la_min, la_max, lb_min, & local 89 lb = (lb_max*(lb_max+1))/2 + lb_min + 1 117 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb 216 DO lb_min=0,lb_max 217 lb = (lb_max*(lb_max+1))/2 + lb_min + 1 236 DO lb_min=0,lb_max 237 lb = (lb_max*(lb_max+1))/2 + lb_min + 1 282 SUBROUTINE init_l_set_info_type(la_min,la_max,lb_min,lb_max,cmax,& argument 310 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb [all …]
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H A D | qs_integrate_potential.F | 41 p(j)%lb_max,p(j)%zetb,p(j)%lb_min, & 54 lb_max,zetb,lb_min,& argument 64 INTEGER, INTENT(IN) :: lb_min local 126 radius=exp_radius_very_extended(la_min,la_max,lb_min,lb_max,ra=ra,rb=rb,rp=rp,& 138 lb_min_local=lb_min 298 DO lzb=MAX(lb_min-lxb-lyb,0),lb_max-lxb-lyb
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | generic_os_integrals.F | 168 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, & 183 lb_min => fbb%lmin 296 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, & 313 lb_min => fbb%lmin 345 ncob = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)) 423 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, & 438 lb_min => fbb%lmin 554 lb_min => obb%lmin 716 lb_min => obb%lmin 850 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, & [all …]
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H A D | debug_os_integrals.F | 66 lb_min = 0 93 DO mb = lb_min, lb_max 164 DO mb = lb_min, lb_max 220 lb_min = 0 255 DO mb = lb_min, lb_max 310 lb_max, npgfb, zetb, lb_min, & argument 354 DO mb = lb_min, lb_max 458 lb_min = lb_min1 + lb_min2 465 DO mb = lb_min, lb_max 565 lb_min = lb_min1 + lb_min2 [all …]
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H A D | commutator_rkinetic.F | 82 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local 153 lb_min => basis_set_b%lmin 200 ncob = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)) 207 … lb_max(jset) + 1, lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), & 211 lb_max(jset), npgfb(jset), rpgfb(:, jset), lb_min(jset), & 286 SUBROUTINE comab_opr(la_max, npgfa, rpgfa, la_min, lb_max, npgfb, rpgfb, lb_min, & argument 292 INTEGER, INTENT(IN) :: lb_min local 305 ofb = ncoset(lb_min - 1) 323 DO lb = lb_min, lb_max
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H A D | hfx_screening_methods.F | 73 la_min, la_max, lb_min, lb_max, & argument 98 DO lb = lb_min, lb_max 387 NULLIFY (lb_max, lb_min, npgfb, zetb) 390 lb_min => basis_parameter(jkind)%lmin 418 DO lb = lb_min(jset), lb_max(jset) 496 NULLIFY (lb_max, lb_min, npgfb, zetb) 499 lb_min => basis_parameter(jkind)%lmin 579 NULLIFY (lb_max, lb_min, npgfb, zetb) 582 lb_min => basis_parameter(jkind)%lmin 735 NULLIFY (lb_max, lb_min, npgfb, zetb) [all …]
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H A D | pao_potentials.F | 112 la1_min, la2_max, la2_min, lb_max, lb_min, N, na1, na2, nb, ncfga1, ncfga2, ncfgb, & local 143 lb_min = lpot 145 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1) 194 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, & 203 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
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H A D | pao_linpot_rotinv.F | 126 jshell_abs, kterm, la1_max, la1_min, la2_max, la2_min, lb_max, lb_min, lpot, N, na1, na2, & local 160 lb_min = 0 162 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1) 226 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, & 339 jshell_abs, kterm, la1_max, la1_min, la2_max, la2_min, lb_max, lb_min, lpot, N, na1, na2, & local 402 lb_min = 0 404 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1) 471 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
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H A D | qs_overlap.F | 142 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local 300 lb_min => basis_set_b%lmin 373 n2 = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)) 380 … lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), & 486 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local 580 lb_min => basis_set_b%lmin 622 n2 = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)) 627 … lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), & 693 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local 760 lb_min => basis_set_b%lmin [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | generic_os_integrals.F | 168 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, & 183 lb_min => fbb%lmin 296 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, & 313 lb_min => fbb%lmin 345 ncob = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)) 423 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, & 438 lb_min => fbb%lmin 554 lb_min => obb%lmin 716 lb_min => obb%lmin 850 NULLIFY (la_max, la_min, lb_max, lb_min, npgfa, npgfb, nsgfa, nsgfb, & [all …]
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H A D | debug_os_integrals.F | 66 lb_min = 0 93 DO mb = lb_min, lb_max 164 DO mb = lb_min, lb_max 220 lb_min = 0 255 DO mb = lb_min, lb_max 310 lb_max, npgfb, zetb, lb_min, & argument 354 DO mb = lb_min, lb_max 458 lb_min = lb_min1 + lb_min2 465 DO mb = lb_min, lb_max 565 lb_min = lb_min1 + lb_min2 [all …]
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H A D | commutator_rkinetic.F | 82 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local 153 lb_min => basis_set_b%lmin 200 ncob = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)) 207 … lb_max(jset) + 1, lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), & 211 lb_max(jset), npgfb(jset), rpgfb(:, jset), lb_min(jset), & 286 SUBROUTINE comab_opr(la_max, npgfa, rpgfa, la_min, lb_max, npgfb, rpgfb, lb_min, & argument 292 INTEGER, INTENT(IN) :: lb_min local 305 ofb = ncoset(lb_min - 1) 323 DO lb = lb_min, lb_max
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H A D | hfx_screening_methods.F | 73 la_min, la_max, lb_min, lb_max, & argument 98 DO lb = lb_min, lb_max 387 NULLIFY (lb_max, lb_min, npgfb, zetb) 390 lb_min => basis_parameter(jkind)%lmin 418 DO lb = lb_min(jset), lb_max(jset) 496 NULLIFY (lb_max, lb_min, npgfb, zetb) 499 lb_min => basis_parameter(jkind)%lmin 579 NULLIFY (lb_max, lb_min, npgfb, zetb) 582 lb_min => basis_parameter(jkind)%lmin 735 NULLIFY (lb_max, lb_min, npgfb, zetb) [all …]
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H A D | pao_potentials.F | 112 la1_min, la2_max, la2_min, lb_max, lb_min, N, na1, na2, nb, ncfga1, ncfga2, ncfgb, & local 143 lb_min = lpot 145 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1) 194 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, & 203 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
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H A D | pao_linpot_rotinv.F | 126 jshell_abs, kterm, la1_max, la1_min, la2_max, la2_min, lb_max, lb_min, lpot, N, na1, na2, & local 160 lb_min = 0 162 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1) 226 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, & 339 jshell_abs, kterm, la1_max, la1_min, la2_max, la2_min, lb_max, lb_min, lpot, N, na1, na2, & local 402 lb_min = 0 404 ncfgb = ncoset(lb_max) - ncoset(lb_min - 1) 471 lb_max=lb_max, lb_min=lb_min, npgfb=npgfb, rpgfb=rpgfb, zetb=zetb, &
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H A D | qs_overlap.F | 188 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local 363 lb_min => basis_set_b%lmin 439 n2 = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)) 446 … lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), & 573 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local 677 lb_min => basis_set_b%lmin 722 n2 = npgfb(jset)*(ncoset(lb_max(jset)) - ncoset(lb_min(jset) - 1)) 727 … lb_max(jset), lb_min(jset), npgfb(jset), rpgfb(:, jset), zetb(:, jset), & 800 INTEGER, DIMENSION(:), POINTER :: la_max, la_min, lb_max, lb_min, npgfa, & local 885 lb_min => basis_set_b%lmin [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/eri_mme/ |
H A D | eri_mme_integrate.F | 68 SUBROUTINE eri_mme_2c_integrate(param, la_min, la_max, lb_min, lb_max, zeta, zetb, rab, & argument 71 INTEGER, INTENT(IN) :: la_min, la_max, lb_min, lb_max local 215 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max) 412 CALL eri_mme_3c_collect_ortho(vol, la_min, la_max, lb_min, lb_max, lc_min, lc_max, & 612 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max) 701 resc_b_init = (2.0_dp*zetb)**lb_min 711 lb_prev = lb_min 712 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max) 792 resc_b_init = (2.0_dp*zetb)**lb_min 802 lb_prev = lb_min [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/eri_mme/ |
H A D | eri_mme_integrate.F | 68 SUBROUTINE eri_mme_2c_integrate(param, la_min, la_max, lb_min, lb_max, zeta, zetb, rab, & argument 71 INTEGER, INTENT(IN) :: la_min, la_max, lb_min, lb_max local 215 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max) 412 CALL eri_mme_3c_collect_ortho(vol, la_min, la_max, lb_min, lb_max, lc_min, lc_max, & 612 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max) 701 resc_b_init = (2.0_dp*zetb)**lb_min 711 lb_prev = lb_min 712 DO jco = ncoset(lb_min - 1) + 1, ncoset(lb_max) 792 resc_b_init = (2.0_dp*zetb)**lb_min 802 lb_prev = lb_min [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/grid/ |
H A D | grid_collocate.F | 88 lb_max, zetb, lb_min, & argument 98 INTEGER, INTENT(IN) :: lb_min local 125 lb_min_local = MAX(lb_min - 1, 0) 137 DO lzb = MAX(lb_min - lxb - lyb, 0), lb_max - lxb - lyb 156 lb_min_local = MAX(lb_min - 1, 0) 188 lb_min_local = MAX(lb_min - 1, 0) 220 lb_min_local = MAX(lb_min - 1, 0) 254 lb_min_local = MAX(lb_min - 2, 0) 282 lb_min_local = MAX(lb_min - 2, 0) 314 lb_min_local = MAX(lb_min - 1, 0) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_fermi_contact.F | 69 lb_max, lb_min, npgfb, rpgfb, zetb, & argument 73 INTEGER, INTENT(IN) :: lb_max, lb_min, npgfb local 120 DO lb = lb_min, lb_max
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H A D | ai_operator_ra2m.F | 71 lb_max, lb_min, npgfb, zetb, & argument 75 INTEGER, INTENT(IN) :: lb_max, lb_min, npgfb local 115 ofb = ncoset(lb_min - 1) 141 DO lb = lb_min, lb_max
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | ai_fermi_contact.F | 69 lb_max, lb_min, npgfb, rpgfb, zetb, & argument 73 INTEGER, INTENT(IN) :: lb_max, lb_min, npgfb local 120 DO lb = lb_min, lb_max
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H A D | ai_operator_ra2m.F | 71 lb_max, lb_min, npgfb, zetb, & argument 75 INTEGER, INTENT(IN) :: lb_max, lb_min, npgfb local 115 ofb = ncoset(lb_min - 1) 141 DO lb = lb_min, lb_max
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