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Searched refs:coapz (Results 1 – 16 of 16) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/aobasis/
H A Dai_derivatives.F90 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)
H A Dai_overlap_aabb.F102 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)
H A Dai_oneelectron.F109 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)
H A Dai_verfc.F158 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)) - &
H A Dai_overlap.F92 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) - &
H A Dai_overlap3.F1095 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) - &
H A Dai_moments.F166 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/aobasis/
H A Dai_derivatives.F90 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)
H A Dai_overlap_aabb.F102 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)
H A Dai_oneelectron.F109 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)
H A Dai_verfc.F158 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)) - &
H A Dai_overlap.F92 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) - &
H A Dai_overlap3.F1078 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) - &
H A Dai_moments.F166 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)
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dcommutator_rkinetic.F298 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcommutator_rkinetic.F298 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)