/dports/science/tinker/tinker/other/ |
H A D | eopbend2.full | 35 real*8 deddt,d2eddt2 151 deddt = opbunit * force * dt * radian 294 hessx(1,ia) = hessx(1,ia) + deddt*dxiaxia 296 hessy(1,ia) = hessy(1,ia) + deddt*dxiayia 298 hessz(1,ia) = hessz(1,ia) + deddt*dxiazia 300 hessx(2,ia) = hessx(2,ia) + deddt*dxiayia 302 hessy(2,ia) = hessy(2,ia) + deddt*dyiayia 304 hessz(2,ia) = hessz(2,ia) + deddt*dyiazia 306 hessx(3,ia) = hessx(3,ia) + deddt*dxiazia 308 hessy(3,ia) = hessy(3,ia) + deddt*dyiazia [all …]
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H A D | ebond4.f | 24 real*8 rik,rik2,rikx,riky,rikz,deddt,d2eddt2 local 60 deddt = d2eddt2 * dt 63 deddt = deddt * (1.0d0+1.5d0*cstr*dt) 68 de = deddt / rik
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H A D | hessfull.f | 138 real*8 rik,rik2,rikx,riky,rikz,deddt,d2eddt2 local 174 deddt = d2eddt2 * dt 177 deddt = deddt * (1.0d0+1.5d0*cstr*dt) 182 de = deddt / rik 2946 real*8 deddt,ddtdcos,term,terma,termb,sine local 3536 deddt = 0.02191418d0 * acon(kang) * dt 3543 hea(1,i,1,i) = hea(1,i,1,i) + deddt*dtxixi 3545 hea(1,i,2,i) = hea(1,i,2,i) + deddt*dtxiyi 3547 hea(1,i,3,i) = hea(1,i,3,i) + deddt*dtxizi 3549 hea(2,i,2,i) = hea(2,i,2,i) + deddt*dtyiyi [all …]
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H A D | eopbend.alt | 182 real*8 deddt,dedcos 296 deddt = opbunit * force * dt * radian 299 dedcos = -deddt * sign(1.0d0,ee) / sqrt(cc*bkk2) 524 real*8 deddt,dedcos 630 deddt = opbunit * force * dt * radian 633 dedcos = -deddt * sign(1.0d0,ee) / sqrt(cc*bkk2)
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H A D | embed.old | 3018 real*8 error,dt,deddt,dedphi 3172 deddt = 2.0d0 * radian * scale * dt 3181 terma = -deddt / (rba*rba*rp) 3182 termc = deddt / (rcb*rcb*rp) 3227 deddt = 2.0d0 * radian * scale * dt 3236 termb = -deddt / (rcb*rcb*rp) 3237 termd = deddt / (rdc*rdc*rp)
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/dports/science/tinker/tinker/source/ |
H A D | eangle2.f | 202 real*8 deddt,d2eddt2 local 289 deddt = angunit * force * dt * radian 298 deddt = -factor * force * sine 305 deddt = -factor * force * sine 312 deddt = deddt * fgrp 426 hessx(1,ia) = hessx(1,ia) + deddt*dxiaxia 428 hessx(2,ia) = hessx(2,ia) + deddt*dxiayia 635 real*8 deddt,term local 752 deddt = angunit * force * dt * radian 758 terma = -deddt / (rap2*rm) [all …]
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H A D | egeom2.f | 45 real*8 dt,dt2,deddt local 180 deddt = 2.0d0 * force 184 if (use_group) deddt = deddt * fgrp 190 de = deddt * dt/r 191 term = (deddt-de) / r2 242 deddt = 2.0d0 * force 246 if (use_group) deddt = deddt * fgrp 252 de = deddt * dt/r 330 deddt = deddt * fgrp 1265 de = deddt * dt/r [all …]
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H A D | eopdist1.f | 33 real*8 dot,deddt local 134 deddt = opdunit * force * drt2 142 deddt = deddt * fgrp 153 dedxia = deddt * xt 154 dedyia = deddt * yt 155 dedzia = deddt * zt 156 dedxib = deddt * (ycd*ztd-zcd*ytd) 157 dedyib = deddt * (zcd*xtd-xcd*ztd) 158 dedzib = deddt * (xcd*ytd-ycd*xtd) 159 dedxic = deddt * (zbd*ytd-ybd*ztd) [all …]
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H A D | ebond1.f | 33 real*8 dt,dt2,deddt local 88 deddt = 2.0d0 * bndunit * force * dt 99 deddt = 4.0d0 * bde * (1.0d0-expterm) * expterm 106 deddt = deddt * fgrp 114 de = deddt / rab
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H A D | ebond2.f | 36 real*8 de,deddt,d2eddt2 local 75 deddt = 2.0d0 * bndunit * force * dt 87 deddt = 4.0d0 * bde * (1.0d0-expterm) * expterm 94 deddt = deddt * fgrp 104 de = deddt / rab
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H A D | eurey1.f | 33 real*8 dt,dt2,deddt,fgrp local 83 deddt = 2.0d0 * ureyunit * force * dt 90 deddt = deddt * fgrp 95 de = deddt / rac
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H A D | eurey2.f | 34 real*8 de,deddt,d2eddt2 local 68 deddt = 2.0d0 * ureyunit * force * dt 76 deddt = deddt * fgrp 82 de = deddt / rac
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H A D | emm3hb1.f | 324 deddt = deddt * fgrp 370 deddt = deddt * term 373 deddt = deddt * taper 602 deddt = deddt * fgrp 651 deddt = deddt * term 1076 deddt = deddt * fgrp 1122 deddt = deddt * term 1125 deddt = deddt * taper 1487 deddt = deddt * fgrp 1533 deddt = deddt * term [all …]
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H A D | eangle1.f | 40 real*8 deddt,term local 163 deddt = angunit * force * dt * radian 170 deddt = -factor * force * sine 177 deddt = -factor * force * fold * sine 184 deddt = deddt * fgrp 189 terma = -deddt / (rab2*rp) 190 termc = deddt / (rcb2*rp) 289 deddt = angunit * force * dt * radian 297 deddt = deddt * fgrp 302 terma = -deddt / (rap2*rm) [all …]
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H A D | egeom1.f | 39 real*8 de,dt,dt2,deddt local 298 deddt = 2.0d0 * force * dt 304 deddt = deddt * fgrp 309 terma = -deddt / (rab2*rp) 310 termc = deddt / (rcb2*rp) 642 deddt = 2.0d0 * force * dt 648 deddt = deddt * fgrp 653 dedxia = deddt * (ybd*zcd - zbd*ycd) 654 dedyia = deddt * (zbd*xcd - xbd*zcd) 655 dedzia = deddt * (xbd*ycd - ybd*xcd) [all …]
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H A D | eopbend1.f | 38 real*8 deddt,dedcos local 173 deddt = opbunit * force * dt * radian 176 dedcos = -deddt * sign(1.0d0,ee) / sqrt(cc*rdb2-ee*ee)
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H A D | eopdist2.f | 32 real*8 deddt,drt2,ddrt local 133 deddt = opdunit * force 140 deddt = deddt * fgrp 145 term = deddt / rt2
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H A D | eopbend2.f | 183 real*8 deddt,dedcos local 303 deddt = opbunit * force * dt * radian 306 dedcos = -deddt * sign(1.0d0,ee) / sqrt(cc*rdb2-ee*ee)
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H A D | embed.f | 3313 real*8 dt,deddt,dedphi local 3484 deddt = 2.0d0 * radian * scale * dt 3493 terma = -deddt / (rba*rba*rp) 3494 termc = deddt / (rcb*rcb*rp) 3539 deddt = 2.0d0 * radian * scale * dt 3548 termb = -deddt / (rcb*rcb*rp) 3549 termd = deddt / (rdc*rdc*rp)
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/dports/science/xtb/xtb-6.4.1/src/ |
H A D | constrain_pot.f90 | 180 real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d local 224 real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d local 249 deddt = 2.d0 * fix%fc * dt 252 rmul1 = -deddt / (rab2*rp) 255 rmul2 = deddt / (rcb2*rp) 282 real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d local
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H A D | qmdff.f90 | 292 real(wp) :: vp(3),dt,deddt,rp,cosa,rab2,rcb2,rmul1,rmul2 local 383 deddt = 2.d0 * kijk * dt 386 deddt=2.*kijk*sin(theta)*(cos(c0)-cosa) 391 rmul1 = -deddt / (rab2*rp) 394 rmul2 = deddt / (rcb2*rp)
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H A D | constr.f90 | 173 real(wp)c0,rab2,rcb2,theta,dt,rmul1,rmul2,deddt,rp,cosa,ea,vlen,d local 299 deddt = 2.d0 * ffc * dt 302 rmul1 = -deddt / (rab2*rp) 305 rmul2 = deddt / (rcb2*rp)
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/dports/biology/molden/molden5.8/ambfor/ |
H A D | bond.f | 192 deddt = 2.0e0 * fk * dt 194 de = deddt / rab
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H A D | angle.f | 510 deddt = 2.d0 * fk * dt * angu * todeg 513 rmul1 = -deddt / (rab2*rp) 517 rmul2 = deddt / (rcb2*rp)
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/dports/science/xtb/xtb-6.4.1/src/gfnff/ |
H A D | gfnff_eg.f90 | 849 deddt = 2.d0 * kijk * dt 852 deddt=2.0d0*kijk*sin(theta)*(cos(c0)-cosa) 857 rmul1 = -deddt / (rab2*rp) 860 rmul2 = deddt / (rcb2*rp) 909 deddt = 2.d0 * kijk * dt 912 deddt=2.0d0*kijk*sin(theta)*(cos(c0)-cosa) 917 rmul1 = -deddt / (rab2*rp) 920 rmul2 = deddt / (rcb2*rp) 971 deddt = 2.d0 * kijk * dt 979 rmul1 = -deddt / (rab2*rp) [all …]
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