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Searched refs:deddt (Results 1 – 25 of 25) sorted by relevance

/dports/science/tinker/tinker/other/
H A Deopbend2.full35 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
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H A Debond4.f24 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
H A Dhessfull.f138 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
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H A Deopbend.alt182 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)
H A Dembed.old3018 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)
/dports/science/tinker/tinker/source/
H A Deangle2.f202 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)
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H A Degeom2.f45 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
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H A Deopdist1.f33 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 …]
H A Debond1.f33 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
H A Debond2.f36 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
H A Deurey1.f33 real*8 dt,dt2,deddt,fgrp local
83 deddt = 2.0d0 * ureyunit * force * dt
90 deddt = deddt * fgrp
95 de = deddt / rac
H A Deurey2.f34 real*8 de,deddt,d2eddt2 local
68 deddt = 2.0d0 * ureyunit * force * dt
76 deddt = deddt * fgrp
82 de = deddt / rac
H A Demm3hb1.f324 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 …]
H A Deangle1.f40 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 …]
H A Degeom1.f39 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 …]
H A Deopbend1.f38 real*8 deddt,dedcos local
173 deddt = opbunit * force * dt * radian
176 dedcos = -deddt * sign(1.0d0,ee) / sqrt(cc*rdb2-ee*ee)
H A Deopdist2.f32 real*8 deddt,drt2,ddrt local
133 deddt = opdunit * force
140 deddt = deddt * fgrp
145 term = deddt / rt2
H A Deopbend2.f183 real*8 deddt,dedcos local
303 deddt = opbunit * force * dt * radian
306 dedcos = -deddt * sign(1.0d0,ee) / sqrt(cc*rdb2-ee*ee)
H A Dembed.f3313 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)
/dports/science/xtb/xtb-6.4.1/src/
H A Dconstrain_pot.f90180 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
H A Dqmdff.f90292 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)
H A Dconstr.f90173 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)
/dports/biology/molden/molden5.8/ambfor/
H A Dbond.f192 deddt = 2.0e0 * fk * dt
194 de = deddt / rab
H A Dangle.f510 deddt = 2.d0 * fk * dt * angu * todeg
513 rmul1 = -deddt / (rab2*rp)
517 rmul2 = deddt / (rcb2*rp)
/dports/science/xtb/xtb-6.4.1/src/gfnff/
H A Dgfnff_eg.f90849 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 …]