/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/ |
H A D | ai_derivatives.F | 90 coamy, coamz, coapx, coapy, coapz, & local 136 coapy = nda + 3 146 dabdy(coa, cob) = fa*ab(coapy, codb) 163 coapy = nda + coset(ax, ay + 1, az) 177 dabdy(coa, cob) = fa*ab(coapy, codb) - fy*ab(coamy, codb) 371 coamy, coamz, coapx, coapy, coapz, & local 402 coapy = nda + 3 412 dabdy(coa, cob) = fa*ab(coapy, codb) 429 coapy = nda + coset(ax, ay + 1, az) 443 dabdy(coa, cob) = fa*ab(coapy, codb) - fy*ab(coamy, 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 335 coapy = coset(ax, ay + 1, az) 338 s(coa, 3) = s(coapy, 1) - rab(2)*s(coa, 1) 384 coapy = coset(ax, ay + 1, az) 399 s(coa, cob) = s(coapy, cobmy) - rab(2)*s(coa, cobmy)
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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 444 coapy = coset(ax, ay + 1, az) 448 … fs(coa, cob, cday) = ftz*s(coapy, cob, cda) - fay*s(coamy, cob, cda) 569 INTEGER :: ax, ay, az, coa, coamx, coamy, coamz, coapx, coapy, coapz, da_max, i, ipgf, ir, & local 697 coapy = coset(ax, ay + 1, az) 700 dva(na + coa, 2) = dva(na + coa, 2) + ftz*s(coapy, 1) - fay*s(coamy, 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 957 coapy = coset(ax, ay + 1, az) 978 … ftaz*ftbz*(-zc*vnuc(coapy, cobpy, 1) + cerf*verf(coapy, cobpy, 1)) - & 979 … ftaz*fby*(-zc*vnuc(coapy, cobmy, 1) + cerf*verf(coapy, cobmy, 1)) - & 991 ftaz*ftbz*(-zc*vnuc(coapy, cobpy, 1)) - & 992 ftaz*fby*(-zc*vnuc(coapy, cobmy, 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 310 coapy = coset(ax, ay + 1, az) 313 s(coa, 3, 1) = s(coapy, 1, 1) - rab(2)*s(coa, 1, 1) 359 coapy = coset(ax, ay + 1, az) 374 s(coa, cob, 1) = s(coapy, cobmy, 1) - rab(2)*s(coa, cobmy, 1) 580 coapy = coset(ax, ay + 1, az) 589 s(coa, cob, cday) = ftz*s(coapy, 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 1126 coapy = coset(ax, ay + 1, az) 1150 sda(coa, cob, coc, devy) = fexpa*s(coapy, 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 737 coapy = coset(ax, ay + 1, az) 745 … dscos(coa, cob, cday) = ftz*sc(coapy, cob) - fay*sc(coamy, cob) 748 … dssin(coa, cob, cday) = ftz*ss(coapy, cob) - fay*ss(coamy, 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 136 coapy = nda + 3 146 dabdy(coa, cob) = fa*ab(coapy, codb) 163 coapy = nda + coset(ax, ay + 1, az) 177 dabdy(coa, cob) = fa*ab(coapy, codb) - fy*ab(coamy, codb) 371 coamy, coamz, coapx, coapy, coapz, & local 402 coapy = nda + 3 412 dabdy(coa, cob) = fa*ab(coapy, codb) 429 coapy = nda + coset(ax, ay + 1, az) 443 dabdy(coa, cob) = fa*ab(coapy, codb) - fy*ab(coamy, 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 335 coapy = coset(ax, ay + 1, az) 338 s(coa, 3) = s(coapy, 1) - rab(2)*s(coa, 1) 384 coapy = coset(ax, ay + 1, az) 399 s(coa, cob) = s(coapy, cobmy) - rab(2)*s(coa, cobmy)
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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 444 coapy = coset(ax, ay + 1, az) 448 … fs(coa, cob, cday) = ftz*s(coapy, cob, cda) - fay*s(coamy, cob, cda) 569 INTEGER :: ax, ay, az, coa, coamx, coamy, coamz, coapx, coapy, coapz, da_max, i, ipgf, ir, & local 697 coapy = coset(ax, ay + 1, az) 700 dva(na + coa, 2) = dva(na + coa, 2) + ftz*s(coapy, 1) - fay*s(coamy, 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 957 coapy = coset(ax, ay + 1, az) 978 … ftaz*ftbz*(-zc*vnuc(coapy, cobpy, 1) + cerf*verf(coapy, cobpy, 1)) - & 979 … ftaz*fby*(-zc*vnuc(coapy, cobmy, 1) + cerf*verf(coapy, cobmy, 1)) - & 991 ftaz*ftbz*(-zc*vnuc(coapy, cobpy, 1)) - & 992 ftaz*fby*(-zc*vnuc(coapy, cobmy, 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 310 coapy = coset(ax, ay + 1, az) 313 s(coa, 3, 1) = s(coapy, 1, 1) - rab(2)*s(coa, 1, 1) 359 coapy = coset(ax, ay + 1, az) 374 s(coa, cob, 1) = s(coapy, cobmy, 1) - rab(2)*s(coa, cobmy, 1) 580 coapy = coset(ax, ay + 1, az) 589 s(coa, cob, cday) = ftz*s(coapy, 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 1109 coapy = coset(ax, ay + 1, az) 1133 sda(coa, cob, coc, devy) = fexpa*s(coapy, 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 737 coapy = coset(ax, ay + 1, az) 745 … dscos(coa, cob, cday) = ftz*sc(coapy, cob) - fay*sc(coamy, cob) 748 … dssin(coa, cob, cday) = ftz*ss(coapy, cob) - fay*ss(coamy, 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 321 coapy = nap + coset(ax, ay + 1, az) - ofa 334 comabr(coa, cob, 2) = ab(coap, cobpy) - ab(coapy, 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 321 coapy = nap + coset(ax, ay + 1, az) - ofa 334 comabr(coa, cob, 2) = ab(coap, cobpy) - ab(coapy, cobp)
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