/dports/math/sisl/SISL-SISL-4.6.0-44-g9114631/src/ |
H A D | s9iterimp.c | 245 tdum = max(tdum,fabs(tb2)); 246 if (DEQUAL(tdum,DZERO)) tdum = (double)1.0; 262 tdum = max(tdum,fabs(tb1)); 263 if (DEQUAL(tdum,DZERO)) tdum = (double)1.0; 273 tdum = MAX(fabs(ta12),tdum); 274 tdum = MAX(fabs(ta21),tdum); 290 tdum = max(tdum,fabs(tb1)); 291 if (DEQUAL(tdum,DZERO)) tdum = (double)1.0; 300 tdum = MAX(fabs(ta12),tdum); 301 tdum = MAX(fabs(ta21),tdum); [all …]
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H A D | s9iterate.c | 210 tdum = MAX(tdum,fabs(tb1)); 211 if (tdum == DZERO) tdum = (double)1.0; 212 ta11 /= tdum; 220 tdum = MAX(tdum,fabs(tb2)); 221 if (tdum == DZERO) tdum = (double)1.0; 230 tdum = MAX(fabs(ta12),tdum); 231 tdum = MAX(fabs(ta21),tdum); 233 if (DEQUAL((tdum+tdum1),tdum)) tdum1 =DZERO; 269 tdum = MAX(fabs(ta12),tdum); 270 tdum = MAX(fabs(ta21),tdum); [all …]
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H A D | s1304.c | 580 if (DEQUAL(tdum,(double)0.0)) 593 egeop[2] = twdu/tdum; 594 egeop[3] = twdv/tdum; 599 egeop[4] = (twddu/tdum - egeop[2]*tdom/tdum)/tdum; 600 egeop[5] = (twddv/tdum - egeop[3]*tdom/tdum)/tdum; 606 if (DNEQUAL(tdum,(double)0.0)) 619 if (DEQUAL(tdum,(double)0.0)) 632 egeoq[2] = twds/tdum; 633 egeoq[3] = twdt/tdum; 638 egeoq[4] = (twdds/tdum - egeoq[2]*tdom/tdum)/tdum; [all …]
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H A D | sh1467.c | 223 tdenom += tdum*tdum; 235 salpha[ki] = tdum*tdum/tdenom; 293 - ebar[kj]*(sd1bar[kk] + sd1bar[kj])/(tdum*tdum); 295 - ebar[kj]*(sd2bar[kk] + sd2bar[kj])/(tdum*tdum); 411 - sd1bar[kj]*tdum1)/(tdum*tdum); 415 - sd2bar[kj]*tdum2)/(tdum*tdum); 424 - sd1bar[kj]*tdum1)/(tdum*tdum); 428 - sd2bar[kj]*tdum2)/(tdum*tdum); 469 - tdum*tdum*tnom11/(tdenom*tdenom) 474 - tdum*tdum*tnom12/(tdenom*tdenom) [all …]
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H A D | s1618.c | 92 double tdiff, tdum; local 103 tdum = fabs (ematrix[ki]); 104 if (tdum > tmxel) 105 tmxel = tdum; 116 tdum = (double) 0.0; 119 tdum += ematrix[ki * in +kj] *esol[kj]; 121 tdiff = tdum - eright[ki]; 123 tdum = fabs (tdiff) / tmxel; 124 if (tdum > tmax) 125 tmax = tdum;
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H A D | s1307.c | 106 double tdum; /* Dummy variable */ local 143 tdum = s6scpr(ep+k2dim,egeo+idim,idim)/tlength; 147 egeo[kj] = (ep[kj]/tlength - egeo[ki]*tdum)/tlength; 152 tdum = s6length(egeo+k2dim,idim,&kstat); 154 if (tdum!=DZERO && ((double)1.0/tdum) > MAXIMAL_RADIUS_OF_CURVATURE) 157 if (DNEQUAL(tdum,(double)0.0)) 159 egeo[3*idim] = (double)1.0/tdum;
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H A D | s1619.c | 117 double tdum; local 161 tdum = ty1 * tx2 - ty2 * tx1; 168 if (fabs (tdum) <= REL_PAR_RES) 207 tdum = te2 * te2 - ((double) 4.0) * te1 * te3; 212 if (tdum < 0.0) 220 tdum = sqrt (tdum); 221 tys1 = (-te2 - tdum) / (((double) 2.0) * te1); 222 tys2 = (-te2 + tdum) / (((double) 2.0) * te1); 235 tdum = te2 * te2 - ((double) 4.0) * te1 * te3; 240 if (tdum < (double) 0.0) [all …]
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H A D | s6mvec.c | 85 register double tdum; /* Temporary storage of real */ local 104 tdum = DZERO; 107 tdum += emat[kp]*svec1[kj]; 112 svec2[ki] = tdum + emat[kp]; 121 tdum = evec1[0]*emat[3] + evec1[1]*emat[7] + evec1[2]*emat[11]; 122 if (DNEQUAL(tdum,DZERO)) 125 svec2[ki] /= tdum;
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H A D | s6rotmat.c | 90 double tdum, tdum1, tdum2, tdum3; local 117 tdum = s6scpr (sxaxis, sxaxis, idim); 118 tdum1 = sqrt (tdum); 122 tdum = s6scpr (syaxis, syaxis, idim); 123 tdum2 = sqrt (tdum); 127 tdum = s6scpr (enorm, enorm, idim); 128 tdum3 = sqrt (tdum);
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H A D | s6mulvec.c | 82 double tdum; local 99 tdum = (double) 0.0; 102 tdum += ematrix[4 * ki + kj] * svect[kj]; 104 sright[ki] = tdum; 121 tdum = sright[3]; 124 eright[ki] = sright[ki] / tdum;
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H A D | s9adstep.c | 127 double tdum; /* Variable for storage of reals */ local 148 tdum = s6scpr(sdiff,etang,kdim); 151 if (tdum > DZERO) 169 tdum = s6scpr(scr1,scr2,kdim); 173 if (tdum > DZERO) goto stepthrough; 174 else if (tdum == DZERO)
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H A D | s1917.c | 147 double tdum; /* parametrization. */ local 223 tdum = (double) 0.0; 229 tdum += tdiff * tdiff; 231 tsum += sqrt (tdum); 397 tdum = (double) 0.0; 403 tdum += tdiff * tdiff; 405 tsum += sqrt (tdum); 455 tdum = ecoef[dummy1 + kj]; 457 ecoef[dummy2 + kj] = tdum; 491 tdum = ecoef[dummy1 + kj]; [all …]
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H A D | s1903.c | 124 double tdum; /* Help parameter used for parameter interval. */ local 204 tdum = tparint; 211 tdum += tparint; 214 (*eknots)[ki] = epar[kpar] + tdum; 234 tdum = tparint; 241 tdum += tparint; 244 (*eknots)[ki] = (double) 0.5 *(epar[kpar] + epar[kpar + 1]) + tdum;
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H A D | sh1782.c | 339 tdum = tsign * sder[1]; 341 tdum = -tsign * sder[2]; 343 if (tdum > DZERO) 345 else if (tdum < 0) 388 if ((double) kant * tdum > DZERO) 573 tdum = s6scpr (sdir, stang, kdim); 575 if (tdum > 0) 577 else if (tdum < 0) 746 tdum = s6scpr (sdir, stang, kdim); 748 if (tdum > 0) [all …]
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H A D | s9adsimp.c | 135 double tdum; /* Variable for storage of reals */ local 165 tdum = s6scpr(sdiff,etang,kdim); 170 if (tdum > DZERO) 199 tdum = s6scpr(scr1,scr2,kdim); 204 if (tdum > DZERO) goto stepthrough; 205 else if (tdum == DZERO)
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H A D | s6curvrad.c | 109 double tdum; /* Denominator in expression to find local 131 tdum = sqrt(2-2*cos(tang)); 132 trad = (tdum > REL_COMP_RES) ? tdist/tdum : -1.0;
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H A D | s1385.c | 125 double tdum; /* Homogenous coordinate */ local 143 tdum = as/((double)1.0-as); 144 scoef[2*idim+1] = tdum; 147 if (DEQUAL(tdum,DZERO)) 153 scoef[idim+1+ki] = tdum*ept[ki];
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H A D | s1902.c | 122 double tdum; /* Help parameter used for parameter interval. */ local 249 tdum = tparint; 256 tdum += tparint; 259 (*eknots)[ki] = epar[kpar] + tdum; 280 tdum = tparint; 287 tdum += tparint; 290 (*eknots)[ki] = (double) 0.5 *(epar[kpar] + epar[kpar + 1]) + tdum;
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H A D | s1388.c | 147 double tdum; /* Temporary variable */ local 262 tdum = tdiff1*tdiff2; 266 scorn1[kj] *= tdum; 267 scorn2[kj] *= tdum; 268 scorn3[kj] *= tdum; 269 scorn4[kj] *= tdum;
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H A D | s1614.c | 119 double tdum; local 196 tdum = spoint[kp]; 198 spoint[kp + idim] = tdum; 220 tdum = spoint[kk + kp]; 222 spoint[kk - idim + kp] = tdum;
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H A D | s1313.c | 804 tstep = MIN(tstep,tdum); 859 tdum = s6scpr(s3dinf+10*(knbinf-1)+3, 862 tdum = s6scpr(startg,s3dinf+3,kdim); 865 if (tdum < DZERO) 1000 tdum = s6scpr(snorm1,snorm2,kdim); 1010 tdum = s6scpr(sdum1,sdum2,kdim); 1019 tdum = -tdum; 1021 if (tdum == DZERO) 1075 if (tdum < DZERO) 1227 tdum = -tdum; [all …]
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H A D | s1251.c | 111 double tdum; /* Help variable. */ local 136 if (DEQUAL(tpol + tdist,(double)0.0)) tdum = (double)0.0; 137 else tdum = (tpol - tdist)/(tpol + tdist); 139 if (tdum < aepsco)
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H A D | s1360.c | 179 double tdum; /* Temporary variable */ local 320 tdum = MAX(tl1,tl2); 323 if(DEQUAL(tl1*tl2+tdum,tscal+tdum)) kmult = 0; /* G1 continuity*/ 334 if (kmult > kk-2) tdum = tx2 * ((double)1.0-REL_COMP_RES); 335 else tdum = tx2; 342 s1362(pc,aoffset,enorm,idim,kder,tdum,&kleft,sder,&kstat);
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/ddscf/ |
H A D | fock_xc.F | 63 double precision rho_n_dum,tdum 275 tdum = 0 326 & nfock_xc, calc_type, tdum, .true., triplet) 332 & nfock_xc, calc_type, tdum, l3d, triplet) 387 tdum=ga_ddot(g_xc,g_xc) 388 if(ga_nodeid().eq.0)write(luout,*)'g_xc dotproduct',tdum 392 tdum=nga_ddot_patch(g_xc, 'N', alo, ahi, 395 write(luout,*) ' matrix no. ',i,tdum 398 if(abs(tdum).gt.1d-6) then
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/ddscf/ |
H A D | fock_xc.F | 63 double precision rho_n_dum,tdum 275 tdum = 0 326 & nfock_xc, calc_type, tdum, .true., triplet) 332 & nfock_xc, calc_type, tdum, l3d, triplet) 387 tdum=ga_ddot(g_xc,g_xc) 388 if(ga_nodeid().eq.0)write(luout,*)'g_xc dotproduct',tdum 392 tdum=nga_ddot_patch(g_xc, 'N', alo, ahi, 395 write(luout,*) ' matrix no. ',i,tdum 398 if(abs(tdum).gt.1d-6) then
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