/dports/science/tinker/tinker/doc/multipoles/ |
H A D | multipoles.code | 12 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 …]
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/dports/science/tinker/tinker/source/ |
H A D | erepel2.f | 204 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 …]
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H A D | erepel1.f | 95 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 …]
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H A D | empole2.f | 205 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 …]
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H A D | empole1.f | 95 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 …]
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H A D | erepel.f | 95 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 …]
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H A D | erepel3.f | 103 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 …]
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H A D | empole.f | 91 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 …]
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H A D | empole3.f | 98 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 …]
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H A D | epolar.f | 96 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 …]
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H A D | epolar3.f | 102 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 …]
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H A D | epolar1.f | 118 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 …]
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H A D | epolar2.f | 238 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 …]
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H A D | induce.f | 600 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 …]
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H A D | esolv.f | 1045 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
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H A D | esolv3.f | 1285 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
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H A D | potential.f | 1083 real*8 qkx,qky,qkz local 1166 qkz = qkxz*xr + qkyz*yr + qkzz*zr 1168 qkr = qkx*xr + qky*yr + qkz*zr
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H A D | poledit.f | 3029 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
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/dports/science/tinker/tinker/other/ |
H A D | empole.taper | 96 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 …]
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H A D | empole.both | 100 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 …]
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H A D | empole3.taper | 106 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 …]
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H A D | empole3.both | 126 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 …]
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H A D | induce.no-tarray | 504 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 …]
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H A D | ewreg.f | 799 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
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/dports/science/berkeleygw/BGW-2.0.0/Common/ |
H A D | vcoul_generator.f90 | 129 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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