/dports/science/cp2k-data/cp2k-7.1.0/src/eri_mme/ |
H A D | eri_mme_integrate.F | 378 IF (lc_min == 0) THEN 412 CALL eri_mme_3c_collect_ortho(vol, la_min, la_max, lb_min, lb_max, lc_min, lc_max, & 521 IF (lc_min == 0) THEN 610 DO kco = ncoset(lc_min - 1) + 1, ncoset(lc_max) 649 CALL eri_mme_3c_collect_nonortho(vol, la_min, la_max, lb_min, lb_max, lc_min, lc_max, & 702 resc_c_init = (2.0_dp*zetc)**lc_min 705 lc_prev = lc_min 706 DO kco = ncoset(lc_min - 1) + 1, ncoset(lc_max) 793 resc_c_init = (2.0_dp*zetc)**lc_min 796 lc_prev = lc_min [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/eri_mme/ |
H A D | eri_mme_integrate.F | 378 IF (lc_min == 0) THEN 412 CALL eri_mme_3c_collect_ortho(vol, la_min, la_max, lb_min, lb_max, lc_min, lc_max, & 521 IF (lc_min == 0) THEN 610 DO kco = ncoset(lc_min - 1) + 1, ncoset(lc_max) 649 CALL eri_mme_3c_collect_nonortho(vol, la_min, la_max, lb_min, lb_max, lc_min, lc_max, & 702 resc_c_init = (2.0_dp*zetc)**lc_min 705 lc_prev = lc_min 706 DO kco = ncoset(lc_min - 1) + 1, ncoset(lc_max) 793 resc_c_init = (2.0_dp*zetc)**lc_min 796 lc_prev = lc_min [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_coulomb_test.F | 52 lc_min, ll, n, npgfa, npgfb, npgfc, & local 126 lc_min = l 133 …CALL coulomb2(la_max, npgfa, zeta, rpgf, la_min, lc_max, npgfc, zetc, rpgf, lc_min, rc, rac2, vac,…
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H A D | ai_coulomb.F | 88 INTEGER, INTENT(IN) :: lc_min local 134 DO j = nc + ncoset(lc_min - 1) + 1, nc + ncoset(lc_max) 391 DO j = ncoset(lc_min - 1) + 1, ncoset(lc_max) 398 DO j = ncoset(lc_min - 1) + 1, ncoset(lc_max) 445 INTEGER, INTENT(IN) :: lc_min local 737 DO j = ncoset(lc_min - 1) + 1, ncoset(lc_max - maxder_local) 806 INTEGER, INTENT(IN) :: lc_min local 1925 DO k = ncoset(lc_min - 1) + 1, ncoset(lc_max) 1926 kk = k - ncoset(lc_min - 1) 1936 DO k = ncoset(lc_min - 1) + 1, ncoset(lc_max) [all …]
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H A D | ai_operators_r12.F | 106 SUBROUTINE operator2(cps_operator2, la_max, npgfa, zeta, la_min, lc_max, npgfc, zetc, lc_min, & argument 113 INTEGER, INTENT(IN) :: lc_min local 398 DO j = ncoset(lc_min - 1) + 1, ncoset(lc_max - maxder_local)
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | ai_coulomb_test.F | 52 lc_min, ll, n, npgfa, npgfb, npgfc, & local 126 lc_min = l 133 …CALL coulomb2(la_max, npgfa, zeta, rpgf, la_min, lc_max, npgfc, zetc, rpgf, lc_min, rc, rac2, vac,…
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H A D | ai_coulomb.F | 88 INTEGER, INTENT(IN) :: lc_min local 134 DO j = nc + ncoset(lc_min - 1) + 1, nc + ncoset(lc_max) 391 DO j = ncoset(lc_min - 1) + 1, ncoset(lc_max) 398 DO j = ncoset(lc_min - 1) + 1, ncoset(lc_max) 445 INTEGER, INTENT(IN) :: lc_min local 737 DO j = ncoset(lc_min - 1) + 1, ncoset(lc_max - maxder_local) 806 INTEGER, INTENT(IN) :: lc_min local 1925 DO k = ncoset(lc_min - 1) + 1, ncoset(lc_max) 1926 kk = k - ncoset(lc_min - 1) 1936 DO k = ncoset(lc_min - 1) + 1, ncoset(lc_max) [all …]
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H A D | ai_operators_r12.F | 106 SUBROUTINE operator2(cps_operator2, la_max, npgfa, zeta, la_min, lc_max, npgfc, zetc, lc_min, & argument 113 INTEGER, INTENT(IN) :: lc_min local 398 DO j = ncoset(lc_min - 1) + 1, ncoset(lc_max - maxder_local)
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/dports/science/libint/libint-release-1-2-1-15-gb349524/src/bin/libr12/ |
H A D | emit_vrr_t1_build.c | 57 int la, lc, lc_min, lc_max; in emit_vrr_t1_build() local 78 lc_min = (la >= old_am + 1) ? 0 : old_am + 1; in emit_vrr_t1_build() 80 lc_min = 0; in emit_vrr_t1_build() 82 for(lc=lc_min;lc<=lc_max;lc++) { in emit_vrr_t1_build()
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H A D | emit_vrr_t2_build.c | 57 int la, lc, lc_min, lc_max; in emit_vrr_t2_build() local 78 lc_min = (la >= old_am + 1) ? 0 : old_am + 1; in emit_vrr_t2_build() 80 lc_min = 0; in emit_vrr_t2_build() 82 for(lc=lc_min;lc<=lc_max;lc++) { in emit_vrr_t2_build()
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H A D | emit_vrr_r_build.c | 57 int la, lc, lc_min, lc_max; in emit_vrr_r_build() local 88 lc_min = (la >= old_am + 1) ? 0 : old_am + 1; in emit_vrr_r_build() 90 for(lc=lc_min;lc<=lc_max;lc++) { in emit_vrr_r_build()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | debug_os_integrals.F | 202 lb_max, lb_min, lc_max, lc_min, ma, & local 221 lc_min = 0 245 lc_max_set=lc_max, npgfc=1, zetc=xc_work, rpgfc=rpgfc, lc_min_set=lc_min, & 254 DO mc = lc_min, lc_max 311 lc_max, npgfc, zetc, lc_min, & argument 320 INTEGER, INTENT(IN) :: lc_min local 353 DO mc = lc_min, lc_max
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H A D | qs_o3c_methods.F | 58 lc_min, npgfa, npgfb, npgfc, nsgfa, & local 143 lc_min => basis_set_c%lmin 209 … lc_max(kset), npgfc(kset), zetc(:, kset), rpgfc(:, kset), lc_min(kset), & 214 … lc_max(kset), npgfc(kset), zetc(:, kset), rpgfc(:, kset), lc_min(kset), &
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H A D | libint_2c_3c.F | 102 lc_min, lc_max, npgfc, zetc, rpgfc, rc, & argument 113 INTEGER, INTENT(IN) :: lc_min, lc_max, npgfc local 186 DO lk = lc_min, lc_max 231 DO lk = lc_min, lc_max
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H A D | sap_kind_types.F | 289 l, lc_max, lc_min, ldai, ldsab, lppnl, maxco, maxder, maxl, maxlgto, maxlppnl, maxppnl, & local 519 lc_min = l 526 … lc_max, lc_min, 1, rprjc, zetc, rac, dac, sab, 0, .FALSE., ai_work, ldai) 529 … lc_max, lc_min, 1, rprjc, zetc, rac, dac, sab, nder, .TRUE., ai_work, ldai)
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H A D | mp2_eri.F | 654 lc_min, npgfa, npgfb, npgfc, nsgfa, & local 861 lc_min => basis_set_c%lmin 902 lc_min(kset), lc_max(kset), & 1063 la_min, la_max, lb_min, lb_max, lc_min, lc_max, & argument 1084 … INTEGER, INTENT(IN) :: la_min, la_max, lb_min, lb_max, lc_min, & local 1215 la_min, la_max_d, lb_min, lb_max_d, lc_min, lc_max_d, & 1223 DO lc = lc_min, lc_max 1341 lc_max, zetc(kpgf), rpgfc(kpgf), lc_min, &
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H A D | core_ppnl.F | 104 irow, iset, j, jatom, jkind, jneighbor, kac, katom, kbc, kkind, l, lc_max, lc_min, ldai, & local 355 lc_min = l 361 … lc_max, lc_min, 1, rprjc, zetc, rac, dac, sab, nder, .TRUE., ai_work, ldai)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | debug_os_integrals.F | 202 lb_max, lb_min, lc_max, lc_min, ma, & local 221 lc_min = 0 245 lc_max_set=lc_max, npgfc=1, zetc=xc_work, rpgfc=rpgfc, lc_min_set=lc_min, & 254 DO mc = lc_min, lc_max 311 lc_max, npgfc, zetc, lc_min, & argument 320 INTEGER, INTENT(IN) :: lc_min local 353 DO mc = lc_min, lc_max
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H A D | qs_o3c_methods.F | 77 lc_min, npgfa, npgfb, npgfc, nsgfa, & local 162 lc_min => basis_set_c%lmin 228 … lc_max(kset), npgfc(kset), zetc(:, kset), rpgfc(:, kset), lc_min(kset), & 233 … lc_max(kset), npgfc(kset), zetc(:, kset), rpgfc(:, kset), lc_min(kset), & 350 lc_min, npgfa, npgfb, npgfc, nsgfa, & local 373 NULLIFY (lb_min, lc_max, lc_min, npgfa, npgfb, npgfc, nsgfa, nsgfb, nsgfc) 539 lc_min => basis_set_c%lmin 594 … rj, lc_min(kset), lc_max(kset), npgfc(kset), zetc(:, kset), rpgf_c(:, kset), &
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H A D | libint_2c_3c.F | 101 lc_min, lc_max, npgfc, zetc, rpgfc, rc, & argument 111 INTEGER, INTENT(IN) :: lc_min, lc_max, npgfc local 179 DO lk = lc_min, lc_max 210 DO lk = lc_min, lc_max
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H A D | commutator_rpnl.F | 76 jkind, jneighbor, kac, katom, kbc, kkind, l, lc_max, lc_min, ldai, ldsab, lppnl, maxco, & local 256 lc_min = l 261 … lc_max, lc_min, 1, rprjc, zetc, rac, dac, sab(:, :, 1), 0, .FALSE., ai_work, ldai)
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H A D | mp2_eri.F | 655 lc_min, npgfa, npgfb, npgfc, nsgfa, & local 862 lc_min => basis_set_c%lmin 903 lc_min(kset), lc_max(kset), & 1064 la_min, la_max, lb_min, lb_max, lc_min, lc_max, & argument 1085 … INTEGER, INTENT(IN) :: la_min, la_max, lb_min, lb_max, lc_min, & local 1216 la_min, la_max_d, lb_min, lb_max_d, lc_min, lc_max_d, & 1224 DO lc = lc_min, lc_max 1342 lc_max, zetc(kpgf), rpgfc(kpgf), lc_min, &
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H A D | core_ppnl.F | 107 lc_max, lc_min, ldai, ldsab, lppnl, maxco, maxder, maxl, maxlgto, maxlppnl, maxppnl, & local 335 lc_min = l 341 … lc_max, lc_min, 1, rprjc, zetc, rac, dac, sab, nder, .TRUE., ai_work, ldai)
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/dports/science/libint/libint-release-1-2-1-15-gb349524/src/bin/libint/ |
H A D | emit_vrr_build_macro.c | 59 int la, lc, lc_min, lc_max; in emit_vrr_build_macro() local 94 lc_min = (la >= old_am + 1) ? 0 : old_am + 1; in emit_vrr_build_macro() 96 for(lc=lc_min;lc<=lc_max;lc++) { in emit_vrr_build_macro()
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H A D | emit_vrr_build.c | 59 int la, lc, lc_min, lc_max; in emit_vrr_build() local 91 lc_min = (la >= old_am + 1) ? 0 : old_am + 1; in emit_vrr_build() 93 for(lc=lc_min;lc<=lc_max;lc++) { in emit_vrr_build()
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