Home
last modified time | relevance | path

Searched refs:dedr (Results 1 – 25 of 30) sorted by relevance

12

/dports/science/tinker/tinker/source/
H A Dechgtrn2.f38 real*8 e,dedr,d2edr2 local
150 dedr = -e * alphaik
154 dedr = f * dedr * mscale(k)
170 dedr = e*dtaper + dedr*taper
176 dedr = dedr * fgrp
183 dedr = 0.0d0
186 dedr = dedr / r
304 dedr = f * dedr * mscale(k)
321 dedr = e*dtaper + dedr*taper
327 dedr = dedr * fgrp
[all …]
H A Dedipole1.f45 real*8 de,dedr,dedrirk local
148 dedr = de * (3.0d0*dotp-15.0d0*doti*dotk/r2)
155 termx = dedr*xr + deddoti*xi + deddotk*xk
156 termy = dedr*yr + deddoti*yi + deddotk*yk
157 termz = dedr*zr + deddoti*zi + deddotk*zk
335 dedr = de * (3.0d0*dotp-15.0d0*doti*dotk/r2)
342 termx = dedr*xr + deddoti*xi + deddotk*xk
343 termy = dedr*yr + deddoti*yi + deddotk*yk
344 termz = dedr*zr + deddoti*zi + deddotk*zk
H A Degeom2.f129 real*8 dedr,d2edr2,expterm local
1572 dedr = -2.0d0 * expterm
1578 dedr = dedr * fgrp
1592 d2e(1,1) = termx*xr + dedr
1596 d2e(2,2) = termy*yr + dedr
1600 d2e(3,3) = termz*zr + dedr
1644 dedr = dedr * fgrp
1650 d2edr2 = d2edr2 - dedr/ri2
1654 d2e(1,1) = termx*xi + dedr
1658 d2e(2,2) = termy*yi + dedr
[all …]
H A Dedipole2.f38 real*8 de,dedr,dedrirk local
220 dedr = de * (3.0d0*dotp-15.0d0*dotik/r2)
225 termx = dedr*xr + deddoti*xi + deddotk*xk
226 termy = dedr*yr + deddoti*yi + deddotk*yk
227 termz = dedr*zr + deddoti*zi + deddotk*zk
858 dedr = de * (3.0d0*dotp-15.0d0*dotik/r2)
863 termx = dedr*xr + deddoti*xi + deddotk*xk
864 termy = dedr*yr + deddoti*yi + deddotk*yk
865 termz = dedr*zr + deddoti*zi + deddotk*zk
/dports/devel/ga/ga-5.8/global/examples/md_cluster/
H A Dpairs.F119 dedr = (dedrr + dedrd) * rsqi
120 ft(j,1) = dedr * dx(j)
121 ft(j,2) = dedr * dy(j)
122 ft(j,3) = dedr * dz(j)
123 tprssr(j,1) = dedr*dx(j)**2
124 tprssr(j,2) = dedr*dy(j)**2
125 tprssr(j,3) = dedr*dz(j)**2
229 ft(j,1) = dedr * bdx(j)
230 ft(j,2) = dedr * bdy(j)
231 ft(j,3) = dedr * bdz(j)
[all …]
/dports/science/openkim-models/openkim-models-2021-01-28/model-drivers/SNAP__MD_536750310735_000/
H A DSNA.cpp440 void SNA::compute_deidrj(double *const dedr) in compute_deidrj() argument
442 dedr[0] = 0.0; in compute_deidrj()
443 dedr[1] = 0.0; in compute_deidrj()
444 dedr[2] = 0.0; in compute_deidrj()
460 dedr[0] += dudr_r[0] * jjjmambyarray_r + dudr_i[0] * jjjmambyarray_i; in compute_deidrj()
461 dedr[1] += dudr_r[1] * jjjmambyarray_r + dudr_i[1] * jjjmambyarray_i; in compute_deidrj()
462 dedr[2] += dudr_r[2] * jjjmambyarray_r + dudr_i[2] * jjjmambyarray_i; in compute_deidrj()
479 dedr[0] += dudr_r[0] * jjjmambyarray_r + dudr_i[0] * jjjmambyarray_i; in compute_deidrj()
498 dedr[0] *= 2.0; in compute_deidrj()
499 dedr[1] *= 2.0; in compute_deidrj()
[all …]
H A DSNA.hpp270 void compute_deidrj(double *const dedr);
H A DSNAPImplementation.cpp2672 …double dedr = lsnap ? std::sqrt(deidrj[0] * deidrj[0] + deidrj[1] * deidrj[1] + deidrj[2] * deidrj… in Compute() local
2676 dedr += dEidr_ZBL; in Compute()
2681 dedr += dEidrByR_TABLE * rrsq; in Compute()
2684 ier = modelComputeArguments->ProcessDEDrTerm(dedr, rrsq, rij_const, i, j); in Compute()
2961 …double const dedr = std::sqrt(deidrj[0] * deidrj[0] + deidrj[1] * deidrj[1] + deidrj[2] * deidrj[2… in Compute() local
2963 ier = modelComputeArguments->ProcessDEDrTerm(dedr, rrsq, rij_const, i, j); in Compute()
/dports/science/siesta/siesta-4.1.5/Src/
H A Datmfuncs.f855 subroutine psover(is1,is2,r,energ,dedr) argument
860 real(dp), intent(out) :: dedr ! Radial derivative of the correction local
875 dedr=0.0_dp
886 call rad_get(func,r,energ,dedr)
889 dedr=(-energ + 2.0_dp*dedr)/r_local
/dports/science/lammps/lammps-stable_29Sep2021/src/ML-SNAP/
H A Dsna.cpp561 void SNA::compute_deidrj(double* dedr) in compute_deidrj() argument
565 dedr[k] = 0.0; in compute_deidrj()
580 dedr[k] += in compute_deidrj()
598 dedr[k] += in compute_deidrj()
610 dedr[k] += in compute_deidrj()
620 dedr[k] *= 2.0; in compute_deidrj()
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dsna_kokkos_impl.h300 dedr = t_sna_3d(Kokkos::NoInit("sna:dedr"),natom,nmax,3); in grow_rij()
438 dedr(iatom_mod + vector_length * iatom_div, jnbor, 0) = static_cast<real_type>(0.); in compute_cayley_klein()
439 dedr(iatom_mod + vector_length * iatom_div, jnbor, 1) = static_cast<real_type>(0.); in compute_cayley_klein()
440 dedr(iatom_mod + vector_length * iatom_div, jnbor, 2) = static_cast<real_type>(0.); in compute_cayley_klein()
987 …Kokkos::atomic_add(&(dedr(iatom_mod + vector_length * iatom_div, jnbor, dir)), static_cast<real_ty… in compute_fused_deidrj_small()
1030 …dedr(iatom_mod + vector_length * iatom_div, jnbor, dir) = static_cast<real_type>(2.0) * dedr_full_… in compute_fused_deidrj_large()
1607 dedr(iatom,jnbor,0) = final_sum.x*2.0; in compute_deidrj_cpu()
1608 dedr(iatom,jnbor,1) = final_sum.y*2.0; in compute_deidrj_cpu()
1609 dedr(iatom,jnbor,2) = final_sum.z*2.0; in compute_deidrj_cpu()
H A Dsna_kokkos.h216 t_sna_3d dedr; variable
H A Dpair_snap_kokkos_impl.h1273 fij[0] = my_sna.dedr(ii,jj,0); in operator()
1274 fij[1] = my_sna.dedr(ii,jj,1); in operator()
1275 fij[2] = my_sna.dedr(ii,jj,2); in operator()
/dports/science/tinker/tinker/other/
H A Dhessfull.f2122 real*8 term,dedr,dedrirk,deddoti,deddotk,deddotp local
2274 dedr = term * (1.5d0*dotp-7.5d0*dotik/r2)
2279 termx = dedr*xr + 0.5d0*(deddoti*xi + deddotk*xk)
2280 termy = dedr*yr + 0.5d0*(deddoti*yi + deddotk*yk)
2281 termz = dedr*zr + 0.5d0*(deddoti*zi + deddotk*zk)
/dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/
H A Dwfn.f90639 read(*,*) dedr
H A Dsurfana.f90176 read(*,*) dedr
H A Dfunction.f9070 read(*,*) dedr
/dports/textproc/sv-mythes/sv-mythes-2008.06.10_1/
H A Dth_sv_SE.idx6192 kl�dedr�kt|193660
H A Dth_sv_SE.dat4263 |utstyrsel|plagg|kl�dedr�kt|kl�dsel
12388 kl�dedr�kt|1
/dports/chinese/ibus-table-chinese/ibus-table-chinese-1.8.3/tables/wubi-haifeng/
H A DWord.tab40708 其貌不扬 dedr aegr 424000 78300 502300 0 4
/dports/www/dooble/dooble-2021.12.05/Dictionaries/no/
H A Dnn_NO.dic210828 v�dedr�p/BC
210829 v�dedr�pi
/dports/editors/texstudio/texstudio-4.1.2/utilities/dictionaries/
H A Dnn_NN-NorwegianNynorsk.dic230054 vådedråp/BC
230055 vådedråpi
H A Dsv_FI-SwedishFinland.dic61949 klädedräkt/ADHY
/dports/textproc/sv-hunspell/sv-hunspell-2.40/dictionaries/
H A Dsv_FI.dic61239 klädedräkt/ADHY
H A Dsv_SE.dic61356 klädedräkt/ADHY

12