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