| /dports/science/tinker/tinker/source/ |
| H A D | temper.f | 188 vnh(3) = expterm * (vnh(3)*expterm+gnh(3)*dt4)
191 vnh(2) = expterm * (vnh(2)*expterm+gnh(2)*dt4)
194 vnh(1) = expterm * (vnh(1)*expterm+gnh(1)*dt4)
197 eksum = eksum * expterm * expterm
200 vnh(1) = expterm * (vnh(1)*expterm+gnh(1)*dt4)
203 vnh(2) = expterm * (vnh(2)*expterm+gnh(2)*dt4)
206 vnh(3) = expterm * (vnh(3)*expterm+gnh(3)*dt4)
306 vnh(3) = expterm * (vnh(3)*expterm+gnh(3)*dt4)
309 vnh(2) = expterm * (vnh(2)*expterm+gnh(2)*dt4)
312 vnh(1) = expterm * (vnh(1)*expterm+gnh(1)*dt4)
[all …]
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| H A D | nose.f | 46 real*8 term,expterm
78 eterm2 = expterm * expterm
229 vnh(3) = expterm * (vnh(3)*expterm+gnh(3)*dt4)
232 vnh(2) = expterm * (vnh(2)*expterm+gnh(2)*dt4)
235 vnh(1) = expterm * (vnh(1)*expterm+gnh(1)*dt4)
238 vbar = expterm * (vbar*expterm+gbar*dt4)
244 eksum = eksum * expterm * expterm
250 vbar = expterm * (vbar*expterm+gbar*dt4)
253 vnh(1) = expterm * (vnh(1)*expterm+gnh(1)*dt4)
256 vnh(2) = expterm * (vnh(2)*expterm+gnh(2)*dt4)
[all …]
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| H A D | bussi.f | 45 real*8 expterm,sinhterm local
101 expterm = exp(term)
108 x(k) = x(k)*expterm + v(1,k)*sinhterm/eta
109 y(k) = y(k)*expterm + v(2,k)*sinhterm/eta
110 z(k) = z(k)*expterm + v(3,k)*sinhterm/eta
112 v(j,k) = v(j,k) / expterm
119 xbox = xbox * expterm
120 ybox = ybox * expterm
121 zbox = zbox * expterm
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| H A D | egauss1.f | 79 real*8 expcut,expterm local
199 expterm = a(j)*exp(expterm)
200 e = e + expterm
378 expterm = a(j)*exp(expterm)
533 real*8 expcut,expterm local
714 expterm = a(j)*exp(expterm)
871 real*8 expcut,expterm local
1001 expterm = a(j)*exp(expterm)
1153 real*8 expterm,expterm2 local
1283 expterm = exp(expterm)
[all …]
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| H A D | egauss.f | 73 real*8 expcut,expterm local
177 expterm = -b(j) * rik2
178 if (expterm .gt. expcut)
293 expterm = -b(j) * rik2
386 real*8 expcut,expterm local
551 expterm = -b(j) * rik2
647 real*8 expcut,expterm local
761 expterm = -b(j) * rik2
849 real*8 expterm,expterm2 local
967 expterm = exp(expterm)
[all …]
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| H A D | ebond2.f | 33 real*8 expterm,bde local
85 expterm = exp(-2.0d0*dt)
87 deddt = 4.0d0 * bde * (1.0d0-expterm) * expterm
88 d2eddt2 = -8.0d0 * bde * (1.0d0-2.0d0*expterm) * expterm
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| H A D | sigmoid.f | 27 real*8 expterm local
37 expterm = 1.0d0 / (exp(beta*(2.0d0*x-1.0d0)) + 1.0d0)
38 sigmoid = (expmax - expterm) / (expmax - expmin)
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| H A D | esolv2.f | 319 real*8 expterm,shift local
372 expterm = exp(-0.25d0*r2/rb2)
373 fgb2 = r2 + rb2*expterm
375 dfgb = (1.0d0-0.25d0*expterm) * r / fgb
479 real*8 sterm,expterm local
526 expterm = exp(-0.25d0*r2/rb2)
527 fgb2 = r2 + rb2*expterm
529 dfgb = (1.0d0-0.25d0*expterm) * r / fgb
532 & + 0.125d0*(r2/rb2)*expterm/fgb
543 de = de * (erfterm-2.0d0*expterm*fgb)
[all …]
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| H A D | egauss3.f | 81 real*8 expcut,expterm local
201 expterm = -b(j) * rik2
202 if (expterm .gt. expcut)
346 expterm = -b(j) * rik2
480 real*8 expcut,expterm local
661 expterm = -b(j) * rik2
805 real*8 expcut,expterm local
936 expterm = -b(j) * rik2
1061 real*8 expterm,expterm2 local
1196 expterm = exp(expterm)
[all …]
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| H A D | ebond1.f | 32 real*8 expterm,bde,fgrp local
96 expterm = exp(-2.0d0*dt)
98 e = bde * (1.0d0-expterm)**2
99 deddt = 4.0d0 * bde * (1.0d0-expterm) * expterm
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| H A D | egauss2.f | 78 real*8 expcut,expterm local
211 expterm = -b(j) * rik2
212 if (expterm .gt. expcut) then
213 expterm = a(j)*b(j)*exp(expterm)
434 expterm = -b(j) * rik2
436 expterm = a(j)*b(j)*exp(expterm)
650 real*8 expterm local
795 expterm = exp(expterm)
797 expterm = 0.0d0
823 expterm = -b(j) * rik2 / t1
[all …]
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| H A D | echarge2.f | 821 real*8 erfterm,expterm local
900 expterm = exp(-rew**2)
973 expterm = exp(-rew**2)
1065 real*8 erfterm,expterm local
1153 expterm = exp(-rew**2)
1240 real*8 expcut,expterm local
1336 expterm = -rb2 * width2
1338 expterm = 2.0d0*fik*width*exp(expterm)
1341 expterm = 0.0d0
1354 expterm = 2.0d0*fik*width*exp(expterm)
[all …]
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| H A D | ebond.f | 29 real*8 expterm,bde local
83 expterm = exp(-2.0d0*dt)
85 e = bde * (1.0d0-expterm)**2
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| H A D | evcorr.f | 53 real*8 expterm local
157 expterm = abuck * exp(-bbuck/p)
158 e = eps * (expterm - cbuck*p6)
230 real*8 rvterm,expterm local
342 expterm = abuck * exp(-bbuck/p)
343 e = eps * (expterm - cbuck*p6)
344 de = eps * (rvterm*expterm+6.0d0*cbuck*p6/r)
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| H A D | ebond3.f | 35 real*8 expterm,bde local
106 expterm = exp(-2.0d0*dt)
108 e = bde * (1.0d0-expterm)**2
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| H A D | ebuck.f | 92 real*8 expterm,expmerge local
198 expterm = abuck * exp(-bbuck/p)
199 e = eps * (expterm - cbuck*p6)
314 expterm = abuck * exp(-bbuck/p)
315 e = eps * (expterm - cbuck*p6)
411 real*8 expterm,expmerge local
578 expterm = abuck * exp(-bbuck/p)
579 e = eps * (expterm - cbuck*p6)
678 real*8 expterm,expmerge local
794 expterm = abuck * exp(-bbuck/p)
[all …]
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| H A D | freefix.f | 93 real*8 term,expterm local
205 expterm = 0.0d0
208 expterm = cube * exp(term)
209 dexpterm = expterm * (force*dist2)/(kt*temp)
211 vol = vol + expterm
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| H A D | ebuck1.f | 104 real*8 expterm,expmerge local
221 expterm = abuck * exp(-bbuck/p)
222 e = eps * (expterm - cbuck*p6)
399 expterm = abuck * exp(-bbuck/p)
400 e = eps * (expterm - cbuck*p6)
561 real*8 expterm,expmerge local
739 expterm = abuck * exp(-bbuck/p)
740 e = eps * (expterm - cbuck*p6)
903 real*8 expterm,expmerge local
1030 expterm = abuck * exp(-bbuck/p)
[all …]
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| /dports/science/xtb/xtb-6.4.1/src/coulomb/ |
| H A D | ewald.f90 | 83 real(wp) :: rik2, rik(3), expterm local
89 expterm = exp(-rik2/(4.0_wp*alpha**2))/rik2
90 Amat = Amat + cos(dot_product(rik, vec)) * expterm * (1.0_wp + 2*rik2*qpc**2)
125 real(wp) :: rik2, rik(3), dtmp, expterm, arg local
138 expterm = exp(-rik2/(4.0_wp*alpha**2))/rik2
140 dtmp = -sin(arg) * expterm
143 sigma = sigma + expterm * cos(arg) * ( &
181 real(wp) :: rik2, rik(3), dtmp, expterm, arg local
193 expterm = exp(-rik2/(4.0_wp*alpha**2))/rik2
195 dtmp = -sin(arg) * expterm
[all …]
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| /dports/science/xtb/xtb-6.4.1/src/ |
| H A D | sphereparam.f90 | 354 real(wp) :: r(3),w(3),dist,R0,expterm,fermi local
366 expterm = exp(alpha*(dist-R0))
367 fermi = 1.0_wp/(1.0_wp+expterm)
368 efix = efix + kB*temp * log( 1.0_wp+expterm )
390 real(wp) :: r(3),w(3),dist,R0,expterm,fermi local
402 expterm = exp(alpha*(dist-R0))
403 fermi = 1.0_wp/(1.0_wp+expterm)
404 efix = efix + kB*temp * log( 1.0_wp+expterm )
424 real(wp) :: r(3),w(3),dist,R0,expterm,fermi local
435 expterm = exp(alpha*(dist-R0))
[all …]
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| /dports/science/tinker/tinker/other/ |
| H A D | ewreg.f | 240 real*8 expterm,cut local
415 real*8 expterm,cut local
581 real*8 eterm,expterm local
719 e = expterm * (t1*t1+t2*t2)
720 ei = expterm * (t1*t3+t2*t4)
772 real*8 expterm,term,eterm local
1016 e = expterm * (t1*t1+t2*t2)
1017 ei = expterm * (t1*t3+t2*t4)
1067 expterm = 2.0d0 * expterm
1279 real*8 eterm,expterm local
[all …]
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| /dports/science/xtb/xtb-6.4.1/src/disp/ |
| H A D | dftd3.f | 60 real(wp) expterm,dcni
326 expterm=exp(-k1*(rcovij/r-1.d0))
327 dcn=-k1*rcovij*expterm/
328 . (r*r*(expterm+1.d0)*(expterm+1.d0))
407 expterm=exp(k3*r)
408 zaehler=zaehler+c6ref*expterm
409 nenner=nenner+expterm
410 expterm=expterm*2.d0*k3
411 term=expterm*(cni-cn_refi)
415 term=expterm*(cnj-cn_refj)
[all …]
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyCluster_Gong__MD_065419309200_000/ |
| H A D | cluster_aux.inc | 145 double expterm;
161 expterm = exp(gamma / (r - a) + gamma / (s - a));
165 * (expterm * dgdcos * dcostheta_dr
166 + gval * expterm * (-gamma / ((r - a) * (r - a))));
168 * (expterm * dgdcos * dcostheta_ds
169 + gval * expterm * (-gamma / ((s - a) * (s - a))));
170 *dh_dt = lambda1 * expterm * dgdcos * dcostheta_dt;
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| /dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/ThreeBodyCluster_SRS__MD_814842199451_000/ |
| H A D | cluster_aux.inc | 143 double expterm;
159 expterm = exp(gamma / (r - a) + gamma / (s - a));
163 * (expterm * dgdcos * dcostheta_dr
164 + gval * expterm * (-gamma / ((r - a) * (r - a))));
166 * (expterm * dgdcos * dcostheta_ds
167 + gval * expterm * (-gamma / ((s - a) * (s - a))));
168 *dh_dt = lambda * expterm * dgdcos * dcostheta_dt;
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| /dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/ |
| H A D | function.f90 | 216 expterm=0D0
224 GTFval=expterm
226 GTFval=sftx*expterm
228 GTFval=sfty*expterm
230 GTFval=sftz*expterm
232 GTFval=sftx2*expterm
234 GTFval=sfty2*expterm
236 GTFval=sftz2*expterm
417 expterm=exp(-ep*rr)
1910 tmp2=1/r2/(expterm*expterm)
[all …]
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