/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_derivatives.F | 90 coamy, coamz, coapx, coapy, coapz, & local 137 coapz = nda + 4 147 dabdz(coa, cob) = fa*ab(coapz, codb) 164 coapz = nda + coset(ax, ay, az + 1) 178 dabdz(coa, cob) = fa*ab(coapz, codb) - fz*ab(coamz, codb) 371 coamy, coamz, coapx, coapy, coapz, & local 403 coapz = nda + 4 413 dabdz(coa, cob) = fa*ab(coapz, codb) 430 coapz = nda + coset(ax, ay, az + 1) 444 dabdz(coa, cob) = fa*ab(coapz, codb) - fz*ab(coamz, codb)
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H A D | ai_overlap_aabb.F | 102 INTEGER :: ax, ay, az, bx, by, bz, coa, coamx, coamy, coamz, coapx, coapy, coapz, cob, & local 336 coapz = coset(ax, ay, az + 1) 339 s(coa, 4) = s(coapz, 1) - rab(3)*s(coa, 1) 385 coapz = coset(ax, ay, az + 1) 391 s(coa, cob) = s(coapz, cobmz) - rab(3)*s(coa, cobmz)
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H A D | ai_oneelectron.F | 109 coamy, coamz, coapx, coapy, coapz, cob, cobmx, cobmy, cobmz, cobpx, cobpy, cobpz, da, & local 445 coapz = coset(ax, ay, az + 1) 449 … fs(coa, cob, cdaz) = ftz*s(coapz, cob, cda) - faz*s(coamz, cob, cda) 569 INTEGER :: ax, ay, az, coa, coamx, coamy, coamz, coapx, coapy, coapz, da_max, i, ipgf, ir, & local 698 coapz = coset(ax, ay, az + 1) 701 dva(na + coa, 3) = dva(na + coa, 3) + ftz*s(coapz, 1) - faz*s(coamz, 1)
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H A D | ai_verfc.F | 158 INTEGER :: ax, ay, az, bx, by, bz, coamx, coamy, coamz, coapx, coapy, coapz, cobmx, cobmy, & local 958 coapz = coset(ax, ay, az + 1) 982 … ftaz*ftbz*(-zc*vnuc(coapz, cobpz, 1) + cerf*verf(coapz, cobpz, 1)) - & 983 … ftaz*fbz*(-zc*vnuc(coapz, cobmz, 1) + cerf*verf(coapz, cobmz, 1)) - & 995 ftaz*ftbz*(-zc*vnuc(coapz, cobpz, 1)) - & 996 ftaz*fbz*(-zc*vnuc(coapz, cobmz, 1)) - &
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H A D | ai_overlap.F | 92 coapy, coapz, cob, cobm2x, cobm2y, cobm2z, cobmx, cobmy, cobmz, da, da_max, dax, day, & local 311 coapz = coset(ax, ay, az + 1) 314 s(coa, 4, 1) = s(coapz, 1, 1) - rab(3)*s(coa, 1, 1) 360 coapz = coset(ax, ay, az + 1) 366 s(coa, cob, 1) = s(coapz, cobmz, 1) - rab(3)*s(coa, cobmz, 1) 581 coapz = coset(ax, ay, az + 1) 591 s(coa, cob, cdaz) = ftz*s(coapz, cob, cda) - &
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H A D | ai_overlap3.F | 1095 INTEGER :: ax, ay, az, bx, by, bz, coa, coamx, coamy, coamz, coapx, coapy, coapz, cob, coc, & local 1127 coapz = coset(ax, ay, az + 1) 1152 sda(coa, cob, coc, devz) = fexpa*s(coapz, cob, coc) - &
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H A D | ai_moments.F | 166 coapy, coapz, cob, da, da_max, dax, day, daz, i, ipgf, j, jpgf, k, la, la_max, la_min, & local 738 coapz = coset(ax, ay, az + 1) 746 … dscos(coa, cob, cdaz) = ftz*sc(coapz, cob) - faz*sc(coamz, cob) 749 … dssin(coa, cob, cdaz) = ftz*ss(coapz, cob) - faz*ss(coamz, cob)
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/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/ |
H A D | ai_derivatives.F | 90 coamy, coamz, coapx, coapy, coapz, & local 137 coapz = nda + 4 147 dabdz(coa, cob) = fa*ab(coapz, codb) 164 coapz = nda + coset(ax, ay, az + 1) 178 dabdz(coa, cob) = fa*ab(coapz, codb) - fz*ab(coamz, codb) 371 coamy, coamz, coapx, coapy, coapz, & local 403 coapz = nda + 4 413 dabdz(coa, cob) = fa*ab(coapz, codb) 430 coapz = nda + coset(ax, ay, az + 1) 444 dabdz(coa, cob) = fa*ab(coapz, codb) - fz*ab(coamz, codb)
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H A D | ai_overlap_aabb.F | 102 INTEGER :: ax, ay, az, bx, by, bz, coa, coamx, coamy, coamz, coapx, coapy, coapz, cob, & local 336 coapz = coset(ax, ay, az + 1) 339 s(coa, 4) = s(coapz, 1) - rab(3)*s(coa, 1) 385 coapz = coset(ax, ay, az + 1) 391 s(coa, cob) = s(coapz, cobmz) - rab(3)*s(coa, cobmz)
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H A D | ai_oneelectron.F | 109 coamy, coamz, coapx, coapy, coapz, cob, cobmx, cobmy, cobmz, cobpx, cobpy, cobpz, da, & local 445 coapz = coset(ax, ay, az + 1) 449 … fs(coa, cob, cdaz) = ftz*s(coapz, cob, cda) - faz*s(coamz, cob, cda) 569 INTEGER :: ax, ay, az, coa, coamx, coamy, coamz, coapx, coapy, coapz, da_max, i, ipgf, ir, & local 698 coapz = coset(ax, ay, az + 1) 701 dva(na + coa, 3) = dva(na + coa, 3) + ftz*s(coapz, 1) - faz*s(coamz, 1)
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H A D | ai_verfc.F | 158 INTEGER :: ax, ay, az, bx, by, bz, coamx, coamy, coamz, coapx, coapy, coapz, cobmx, cobmy, & local 958 coapz = coset(ax, ay, az + 1) 982 … ftaz*ftbz*(-zc*vnuc(coapz, cobpz, 1) + cerf*verf(coapz, cobpz, 1)) - & 983 … ftaz*fbz*(-zc*vnuc(coapz, cobmz, 1) + cerf*verf(coapz, cobmz, 1)) - & 995 ftaz*ftbz*(-zc*vnuc(coapz, cobpz, 1)) - & 996 ftaz*fbz*(-zc*vnuc(coapz, cobmz, 1)) - &
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H A D | ai_overlap.F | 92 coapy, coapz, cob, cobm2x, cobm2y, cobm2z, cobmx, cobmy, cobmz, da, da_max, dax, day, & local 311 coapz = coset(ax, ay, az + 1) 314 s(coa, 4, 1) = s(coapz, 1, 1) - rab(3)*s(coa, 1, 1) 360 coapz = coset(ax, ay, az + 1) 366 s(coa, cob, 1) = s(coapz, cobmz, 1) - rab(3)*s(coa, cobmz, 1) 581 coapz = coset(ax, ay, az + 1) 591 s(coa, cob, cdaz) = ftz*s(coapz, cob, cda) - &
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H A D | ai_overlap3.F | 1078 INTEGER :: ax, ay, az, bx, by, bz, coa, coamx, coamy, coamz, coapx, coapy, coapz, cob, coc, & local 1110 coapz = coset(ax, ay, az + 1) 1135 sda(coa, cob, coc, devz) = fexpa*s(coapz, cob, coc) - &
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H A D | ai_moments.F | 166 coapy, coapz, cob, da, da_max, dax, day, daz, i, ipgf, j, jpgf, k, la, la_max, la_min, & local 738 coapz = coset(ax, ay, az + 1) 746 … dscos(coa, cob, cdaz) = ftz*sc(coapz, cob) - faz*sc(coamz, cob) 749 … dssin(coa, cob, cdaz) = ftz*ss(coapz, cob) - faz*ss(coamz, cob)
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | commutator_rkinetic.F | 298 coapx, coapy, coapz, cob, cobp, cobpx, & local 322 coapz = nap + coset(ax, ay, az + 1) - ofa 335 comabr(coa, cob, 3) = ab(coap, cobpz) - ab(coapz, cobp)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | commutator_rkinetic.F | 298 coapx, coapy, coapz, cob, cobp, cobpx, & local 322 coapz = nap + coset(ax, ay, az + 1) - ofa 335 comabr(coa, cob, 3) = ab(coap, cobpz) - ab(coapz, cobp)
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