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123

/dports/science/tinker/tinker/doc/multipoles/
H A Dmultipoles.code12 qkz = qkxz*xr + qkyz*yr + qkzz*zr
13 qkr = qkx*xr + qky*yr + qkz*zr
15 qik = qix*qkx + qiy*qky + qiz*qkz
16 diqk = dix*qkx + diy*qky + diz*qkz
27 qku = qkx*uix + qky*uiy + qkz*uiz
44 qkrx = qkz*yr - qky*zr
45 qkry = qkx*zr - qkz*xr
47 qikx = qky*qiz - qkz*qiy
48 qiky = qkz*qix - qkx*qiz
50 qixk = qixx*qkx + qixy*qky + qixz*qkz
[all …]
/dports/science/tinker/tinker/source/
H A Derepel2.f204 real*8 qkx,qky,qkz,qkr local
360 qkz = qkxz*xr + qkyz*yr + qkzz*zr
361 qkr = qkx*xr + qky*yr + qkz*zr
383 qkrx = qkz*yr - qky*zr
384 qkry = qkx*zr - qkz*xr
386 qikx = qky*qiz - qkz*qiy
387 qiky = qkz*qix - qkx*qiz
692 qkrx = qkz*yr - qky*zr
693 qkry = qkx*zr - qkz*xr
695 qikx = qky*qiz - qkz*qiy
[all …]
H A Derepel1.f95 real*8 qkx,qky,qkz,qkr local
249 qkr = qkx*xr + qky*yr + qkz*zr
271 qkrx = qkz*yr - qky*zr
272 qkry = qkx*zr - qkz*xr
274 qikx = qky*qiz - qkz*qiy
275 qiky = qkz*qix - qkx*qiz
995 real*8 qkx,qky,qkz,qkr local
1181 qkrx = qkz*yr - qky*zr
1182 qkry = qkx*zr - qkz*xr
1184 qikx = qky*qiz - qkz*qiy
[all …]
H A Dempole2.f205 real*8 qkx,qky,qkz,qkr local
380 qkr = qkx*xr + qky*yr + qkz*zr
402 qkrx = qkz*yr - qky*zr
403 qkry = qkx*zr - qkz*xr
405 qikx = qky*qiz - qkz*qiy
406 qiky = qkz*qix - qkx*qiz
713 qkr = qkx*xr + qky*yr + qkz*zr
735 qkrx = qkz*yr - qky*zr
736 qkry = qkx*zr - qkz*xr
738 qikx = qky*qiz - qkz*qiy
[all …]
H A Dempole1.f95 real*8 qkx,qky,qkz,qkr local
288 qkrx = qkz*yr - qky*zr
289 qkry = qkx*zr - qkz*xr
291 qikx = qky*qiz - qkz*qiy
292 qiky = qkz*qix - qkx*qiz
658 qkrx = qkz*yr - qky*zr
659 qkry = qkx*zr - qkz*xr
1063 real*8 qkx,qky,qkz,qkr local
1267 qkrx = qkz*yr - qky*zr
1912 real*8 qkx,qky,qkz,qkr local
[all …]
H A Derepel.f95 real*8 qkx,qky,qkz,qkr local
226 qkz = qkxz*xr + qkyz*yr + qkzz*zr
227 qkr = qkx*xr + qky*yr + qkz*zr
229 qik = qix*qkx + qiy*qky + qiz*qkz
230 diqk = dix*qkx + diy*qky + diz*qkz
415 qkr = qkx*xr + qky*yr + qkz*zr
563 real*8 qkx,qky,qkz,qkr local
706 qkz = qkxz*xr + qkyz*yr + qkzz*zr
707 qkr = qkx*xr + qky*yr + qkz*zr
709 qik = qix*qkx + qiy*qky + qiz*qkz
[all …]
H A Derepel3.f103 real*8 qkx,qky,qkz,qkr local
250 qkz = qkxz*xr + qkyz*yr + qkzz*zr
251 qkr = qkx*xr + qky*yr + qkz*zr
253 qik = qix*qkx + qiy*qky + qiz*qkz
254 diqk = dix*qkx + diy*qky + diz*qkz
468 qkr = qkx*xr + qky*yr + qkz*zr
652 real*8 qkx,qky,qkz,qkr local
812 qkz = qkxz*xr + qkyz*yr + qkzz*zr
813 qkr = qkx*xr + qky*yr + qkz*zr
815 qik = qix*qkx + qiy*qky + qiz*qkz
[all …]
H A Dempole.f91 real*8 qkx,qky,qkz,qkr local
221 qkz = qkxz*xr + qkyz*yr + qkzz*zr
222 qkr = qkx*xr + qky*yr + qkz*zr
554 real*8 qkx,qky,qkz,qkr local
696 qkr = qkx*xr + qky*yr + qkz*zr
960 real*8 qkx,qky,qkz,qkr local
1063 qkz = qkxz*xr + qkyz*yr + qkzz*zr
1064 qkr = qkx*xr + qky*yr + qkz*zr
1066 qik = qix*qkx + qiy*qky + qiz*qkz
1515 real*8 qkx,qky,qkz,qkr local
[all …]
H A Dempole3.f98 real*8 qkx,qky,qkz,qkr local
245 qkz = qkxz*xr + qkyz*yr + qkzz*zr
246 qkr = qkx*xr + qky*yr + qkz*zr
636 real*8 qkx,qky,qkz,qkr local
794 qkr = qkx*xr + qky*yr + qkz*zr
1109 real*8 qkx,qky,qkz,qkr local
1224 qkz = qkxz*xr + qkyz*yr + qkzz*zr
1225 qkr = qkx*xr + qky*yr + qkz*zr
1227 qik = qix*qkx + qiy*qky + qiz*qkz
1807 real*8 qkx,qky,qkz,qkr local
[all …]
H A Depolar.f96 real*8 qkx,qky,qkz,qkr local
232 qkz = qkxz*xr + qkyz*yr + qkzz*zr
233 qkr = qkx*xr + qky*yr + qkz*zr
238 qku = qkx*uix + qky*uiy + qkz*uiz
532 real*8 qkx,qky,qkz,qkr local
679 qkz = qkxz*xr + qkyz*yr + qkzz*zr
680 qkr = qkx*xr + qky*yr + qkz*zr
922 real*8 qkx,qky,qkz,qkr local
1042 qkr = qkx*xr + qky*yr + qkz*zr
1489 real*8 qkx,qky,qkz,qkr local
[all …]
H A Depolar3.f102 real*8 qkx,qky,qkz,qkr local
254 qkz = qkxz*xr + qkyz*yr + qkzz*zr
255 qkr = qkx*xr + qky*yr + qkz*zr
260 qku = qkx*uix + qky*uiy + qkz*uiz
612 real*8 qkx,qky,qkz,qkr local
776 qkz = qkxz*xr + qkyz*yr + qkzz*zr
777 qkr = qkx*xr + qky*yr + qkz*zr
1067 real*8 qkx,qky,qkz,qkr local
1199 qkr = qkx*xr + qky*yr + qkz*zr
1738 real*8 qkx,qky,qkz,qkr local
[all …]
H A Depolar1.f118 real*8 qkx,qky,qkz,qkr local
421 qkz = qkxz*xr + qkyz*yr + qkzz*zr
422 qkr = qkx*xr + qky*yr + qkz*zr
1499 qkr = qkx*xr + qky*yr + qkz*zr
2566 real*8 qkx,qky,qkz,qkr local
2886 qkr = qkx*xr + qky*yr + qkz*zr
4190 real*8 qkx,qky,qkz,qkr local
4470 qkr = qkx*xr + qky*yr + qkz*zr
5646 qkr = qkx*xr + qky*yr + qkz*zr
7050 real*8 qkx,qky,qkz,qkr local
[all …]
H A Depolar2.f238 real*8 qkx,qky,qkz,qkr local
542 qkz = qkxz*xr + qkyz*yr + qkzz*zr
543 qkr = qkx*xr + qky*yr + qkz*zr
753 & + (qky*yr+qkz*zr)*sc7*rr7
765 & + (qkx*xr+qkz*zr)*sc7*rr7
844 & + (qky*yr+qkz*zr)*rr7*dmpk(7)
865 & + (qkx*xr+qkz*zr)*rr7*dmpk(7)
1603 qkz = qkxz*xr + qkyz*yr + qkzz*zr
1604 qkr = qkx*xr + qky*yr + qkz*zr
1814 & + (qky*yr+qkz*zr)*sc7*rr7
[all …]
H A Dinduce.f600 real*8 qkx,qky,qkz,qkr local
771 qkz = qkxz*xr + qkyz*yr + qkzz*zr
772 qkr = qkx*xr + qky*yr + qkz*zr
1575 real*8 qkx,qky,qkz,qkr local
1762 qkr = qkx*xr + qky*yr + qkz*zr
2471 real*8 qkx,qky,qkz,qkr local
2644 qkr = qkx*xr + qky*yr + qkz*zr
3197 real*8 qkx,qky,qkz,qkr local
3437 qkr = qkx*xr + qky*yr + qkz*zr
4931 real*8 qkx,qky,qkz,qkr local
[all …]
H A Desolv.f1045 real*8 qkx,qky,qkz local
1181 qkz = qkxz*xr + qkyz*yr + qkzz*zr
1188 sc(6) = qkx*xr + qky*yr + qkz*zr
1197 sci(8) = qkx*uix + qky*uiy + qkz*uiz
H A Desolv3.f1285 real*8 qkx,qky,qkz local
1424 qkz = qkxz*xr + qkyz*yr + qkzz*zr
1431 sc(6) = qkx*xr + qky*yr + qkz*zr
1440 sci(8) = qkx*uix + qky*uiy + qkz*uiz
H A Dpotential.f1083 real*8 qkx,qky,qkz local
1166 qkz = qkxz*xr + qkyz*yr + qkzz*zr
1168 qkr = qkx*xr + qky*yr + qkz*zr
H A Dpoledit.f3029 real*8 qkx,qky,qkz,qkr
3161 qkz = qkxz*xr + qkyz*yr + qkzz*zr
3162 qkr = qkx*xr + qky*yr + qkz*zr
3190 & - rr3*dkz + 2.0d0*rr5*qkz
3222 & - rr3k*dkz + 2.0d0*rr5k*qkz
/dports/science/tinker/tinker/other/
H A Dempole.taper96 real*8 qkx,qky,qkz
219 qkz = qkxz*xr + qkyz*yr + qkzz*zr
227 sc(6) = qkx*xr + qky*yr + qkz*zr
593 real*8 qkx,qky,qkz
725 sc(6) = qkx*xr + qky*yr + qkz*zr
1013 real*8 qkx,qky,qkz
1118 qkz = qkxz*xr + qkyz*yr + qkzz*zr
1126 sc(6) = qkx*xr + qky*yr + qkz*zr
1583 real*8 qkx,qky,qkz
1689 qkz = qkxz*xr + qkyz*yr + qkzz*zr
[all …]
H A Dempole.both100 real*8 qkx,qky,qkz
238 qkz = qkxz*xr + qkyz*yr + qkzz*zr
246 sc(6) = qkx*xr + qky*yr + qkz*zr
619 real*8 qkx,qky,qkz
784 sc(6) = qkx*xr + qky*yr + qkz*zr
1086 real*8 qkx,qky,qkz
1203 qkz = qkxz*xr + qkyz*yr + qkzz*zr
1211 sc(6) = qkx*xr + qky*yr + qkz*zr
1709 real*8 qkx,qky,qkz
1846 qkz = qkxz*xr + qkyz*yr + qkzz*zr
[all …]
H A Dempole3.taper106 real*8 qkx,qky,qkz
239 qkz = qkxz*xr + qkyz*yr + qkzz*zr
247 sc(6) = qkx*xr + qky*yr + qkz*zr
684 real*8 qkx,qky,qkz
826 sc(6) = qkx*xr + qky*yr + qkz*zr
1175 real*8 qkx,qky,qkz
1286 qkz = qkxz*xr + qkyz*yr + qkzz*zr
1294 sc(6) = qkx*xr + qky*yr + qkz*zr
1836 real*8 qkx,qky,qkz
1948 qkz = qkxz*xr + qkyz*yr + qkzz*zr
[all …]
H A Dempole3.both126 real*8 qkx,qky,qkz
274 qkz = qkxz*xr + qkyz*yr + qkzz*zr
282 sc(6) = qkx*xr + qky*yr + qkz*zr
727 real*8 qkx,qky,qkz
913 sc(6) = qkx*xr + qky*yr + qkz*zr
1286 real*8 qkx,qky,qkz
1410 qkz = qkxz*xr + qkyz*yr + qkzz*zr
1418 sc(6) = qkx*xr + qky*yr + qkz*zr
2014 real*8 qkx,qky,qkz
2170 qkz = qkxz*xr + qkyz*yr + qkzz*zr
[all …]
H A Dinduce.no-tarray504 real*8 qkx,qky,qkz,qkr
635 qkr = qkx*xr + qky*yr + qkz*zr
1097 real*8 qkx,qky,qkz,qkr
1229 qkr = qkx*xr + qky*yr + qkz*zr
1800 real*8 qkx,qky,qkz,qkr
1947 qkz = qkxz*xr + qkyz*yr + qkzz*zr
1948 qkr = qkx*xr + qky*yr + qkz*zr
2264 real*8 qkx,qky,qkz,qkr
2436 qkr = qkx*xr + qky*yr + qkz*zr
3666 real*8 qkx,qky,qkz,qkr
[all …]
H A Dewreg.f799 real*8 dkz(maxatm),qkz(maxatm) local
942 qkz(i) = h2*q1 - h1*q2
1092 trq(3,ii) = trq(3,ii) + dkz(i)*det1 + qkz(i)*det2
1098 & + qkz(i)*det2i
/dports/science/berkeleygw/BGW-2.0.0/Common/
H A Dvcoul_generator.f90129 real(DP) :: kz, zc, qkz(3), dummy, qvec_mod(3)
636 qkz(1:2)=0D0
637 qkz(3)=qk(3)
638 kz=sqrt(DOT_PRODUCT(qkz,MATMUL(bdot,qkz)))

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