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Searched refs:ineigh (Results 1 – 25 of 41) sorted by relevance

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/dports/science/tinker/tinker/source/
H A Demetal1.f226 de(1,ineigh) = de(1,ineigh) +
229 & (xneigh(ineigh)-xmet)*cosmat(ineigh,jneigh)/rneigh(ineigh)**2)
230 de(2,ineigh) = de(2,ineigh) +
233 & (yneigh(ineigh)-ymet)*cosmat(ineigh,jneigh)/rneigh(ineigh)**2)
237 & (zneigh(ineigh)-zmet)*cosmat(ineigh,jneigh)/rneigh(ineigh)**2)
239 de(1,ineigh) = de(1,ineigh)*e0*e0*expfac(ineigh)
241 de(2,ineigh) = de(2,ineigh)*e0*e0*expfac(ineigh)
243 de(3,ineigh) = de(3,ineigh)*e0*e0*expfac(ineigh)
247 de(1,ineigh) = de(1,ineigh) + delfrad(ineigh)
249 de(2,ineigh) = de(2,ineigh) + delfrad(ineigh)
[all …]
H A Demetal.f34 integer nneigh,ineigh,jneigh local
122 do ineigh = 1, nneigh
123 rneigh(ineigh) = (xneigh(ineigh)-xmet)**2
126 rneigh(ineigh) = sqrt(rneigh(ineigh))
127 expfac(ineigh) = exp(-kappa*(rneigh(ineigh)-r0cu))
128 jj = neighnum(ineigh)
130 & expfac(ineigh) = 0.4d0 * expfac(ineigh)
132 do ineigh = 1, nneigh
133 jj = neighnum(ineigh)
135 do ineigh = 1, nneigh
[all …]
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dfix_contact_history_mesh_I.h86 inline void FixContactHistoryMesh::swap(int ilocal,int ineigh, int jneigh, bool keepflag_swap) in swap() argument
91 id_temp = partner_[ilocal][ineigh]; in swap()
92 partner_[ilocal][ineigh] = partner_[ilocal][jneigh]; in swap()
95 …vectorCopyN(&(contacthistory_[ilocal][ineigh*dnum_]),swap_, dnum… in swap()
101 const bool keepflag_temp = keepflag_[ilocal][ineigh]; in swap()
102 keepflag_[ilocal][ineigh] = keepflag_[ilocal][jneigh]; in swap()
105 const bool intersectflag_temp = intersectflag_[ilocal][ineigh]; in swap()
106 intersectflag_[ilocal][ineigh] = intersectflag_[ilocal][jneigh]; in swap()
190 for(int ineigh = 0; ineigh < nneighs; ineigh++) in addNewTriContactToExistingParticle() local
192 if(-1 == partner_[iP][ineigh]) in addNewTriContactToExistingParticle()
[all …]
H A Dfix_contact_history_mesh.h148 void swap(int ilocal,int ineigh, int jneigh, bool keepflag_swap);
/dports/biology/molden/molden5.8/
H A Dproxim.f6 dimension ineigh(mxnb)
12 ineigh(i) = 0
24 if (ineigh(k).eq.iresid(j)) uniq = .false.
28 ineigh(numnb) = iresid(j)
39 print*,i,' ',ineigh(i)
44 call actami(ineigh(i),ikleur,1,idosrf)
/dports/math/alberta/alberta3-920315ae1bbfd1b1fb6672d916619ac37a411e95/alberta/src/3d/
H A Dtraverse_r_3d.c465 int ineigh, ov, j, k; in AI_update_elinfo_3d() local
468 for (ineigh=0; ineigh < N_NEIGH_3D; ineigh++) { in AI_update_elinfo_3d()
469 if ((nb = el_info->neigh[ineigh])) { in AI_update_elinfo_3d()
470 ov = el_info->opp_vertex[ineigh]; in AI_update_elinfo_3d()
480 el_info->opp_coord[ineigh][j] = nb->new_coord[j]; in AI_update_elinfo_3d()
483 el_info->opp_coord[ineigh][j] = in AI_update_elinfo_3d()
484 (el_info->opp_coord[ineigh][j] + el_info->coord[k][j]) / 2; in AI_update_elinfo_3d()
486 el_info->neigh[ineigh] = nb->child[1-ov]; in AI_update_elinfo_3d()
487 el_info->opp_vertex[ineigh] = 3; in AI_update_elinfo_3d()
/dports/science/PETSc/petsc-3.14.1/src/vec/is/is/tests/
H A Dex5.c10 PetscInt nlocal,local[5],nneigh,*neigh,**ineigh,*numneigh; in main() local
26 ierr = ISLocalToGlobalMappingGetInfo(mapping,&nneigh,&neigh,&numneigh,&ineigh);CHKERRQ(ierr); in main()
27 ierr = ISLocalToGlobalMappingRestoreInfo(mapping,&nneigh,&neigh,&numneigh,&ineigh);CHKERRQ(ierr); in main()
/dports/science/plumed/plumed2-2.7.2/src/tools/
H A DBiasRepresentation.cpp173 Grid::index_t ineigh=neighbors[i]; in pushKernel() local
175 BiasGrid_->getPoint(ineigh,xx); in pushKernel()
186 BiasGrid_->addValueAndDerivatives(ineigh,bias,der); in pushKernel()
195 Grid::index_t ineigh=neighbors[i]; in pushKernel() local
196 BiasGrid_->getPoint(ineigh,xx); in pushKernel()
212 Grid::index_t ineigh=neighbors[i]; in pushKernel() local
214 BiasGrid_->addValueAndDerivatives(ineigh,allbias[i],der); in pushKernel()
/dports/science/plumed/plumed2-2.7.2/src/gridtools/
H A DHistogramOnGrid.cpp133 unsigned ineigh=neighbors[i]; in calculate() local
134 if( inactive( ineigh ) ) continue ; in calculate()
135 getGridPointCoordinates( ineigh, tindices, xx ); in calculate()
147 accumulate( ineigh, weight, newval, der, buffer ); in calculate()
149 accumulateForce( ineigh, weight, der, intforce ); in calculate()
150 totwforce += myvals.get( 1+dimension )*newval*forces[ineigh]; in calculate()
/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/
H A Dpair_buck_long_coul_long.cpp482 ineighn = (ineigh = list->ilist)+list->inum; in compute()
484 for (; ineigh<ineighn; ++ineigh) { // loop over my atoms in compute()
485 i = *ineigh; fi = f0+3*i; in compute()
635 ineighn = (ineigh = list->ilist_inner) + list->inum_inner; in compute_inner()
636 for (; ineigh<ineighn; ++ineigh) { // loop over my atoms in compute_inner()
637 i = *ineigh; fi = f0+3*i; in compute_inner()
726 for (; ineigh<ineighn; ++ineigh) { // loop over my atoms in compute_middle()
727 i = *ineigh; fi = f0+3*i; in compute_middle()
822 ineighn = (ineigh = list->ilist)+list->inum; in compute_outer()
824 for (; ineigh<ineighn; ++ineigh) { // loop over my atoms in compute_outer()
[all …]
H A Dpair_lj_long_coul_long.cpp478 ineighn = (ineigh = list->ilist)+list->inum; in compute()
480 for (; ineigh<ineighn; ++ineigh) { // loop over my atoms in compute()
481 i = *ineigh; fi = f0+3*i; in compute()
632 ineighn = (ineigh = list->ilist_inner)+list->inum_inner; in compute_inner()
633 for (; ineigh<ineighn; ++ineigh) { // loop over my atoms in compute_inner()
634 i = *ineigh; fi = f0+3*i; in compute_inner()
721 for (; ineigh<ineighn; ++ineigh) { // loop over my atoms in compute_middle()
722 i = *ineigh; fi = f0+3*i; in compute_middle()
815 ineighn = (ineigh = list->ilist)+list->inum; in compute_outer()
817 for (; ineigh<ineighn; ++ineigh) { // loop over my atoms in compute_outer()
[all …]
/dports/science/xtb/xtb-6.4.1/src/coulomb/
H A Dgaussian.f90271 integer :: iat, ineigh, img, jat, ish, jsh, ii, jj, iid, jid local
284 do ineigh = 1, wsCell%neighs(iat)
285 img = wsCell%ineigh(ineigh, iat)
289 weight = wsCell%weight(ineigh, iat)
490 integer :: iat, jat, ish, jsh, ii, jj, ineigh, img, iid, jid local
510 do ineigh = 1, wsCell%neighs(iat)
511 img = wsCell%ineigh(ineigh, iat)
515 weight = wsCell%weight(ineigh, iat)
H A Dklopmanohno.f90351 integer :: iat, ineigh, img, jat, ish, jsh, ii, jj, iid, jid local
364 do ineigh = 1, wsCell%neighs(iat)
365 img = wsCell%ineigh(ineigh, iat)
369 weight = wsCell%weight(ineigh, iat)
585 integer :: iat, jat, ish, jsh, ii, jj, ineigh, img, iid, jid local
606 do ineigh = 1, wsCell%neighs(iat)
607 img = wsCell%ineigh(ineigh, iat)
611 weight = wsCell%weight(ineigh, iat)
/dports/science/xtb/xtb-6.4.1/src/type/
H A Dcoulomb.f90430 integer :: iat, ineigh, img, jat, ish, jsh, ii, jj local
441 do ineigh = 1, wsCell%neighs(iat)
442 img = wsCell%ineigh(ineigh, iat)
445 weight = wsCell%weight(ineigh, iat)
616 integer :: iat, jat, ish, jsh, ii, jj, ineigh, img local
632 do ineigh = 1, wsCell%neighs(iat)
633 img = wsCell%ineigh(ineigh, iat)
636 weight = wsCell%weight(ineigh, iat)
/dports/science/openbabel/openbabel-3.1.1/include/inchi/
H A Dichi_bns.h130 #define ALTP_THIS_ATOM_NEIGHBOR(altp,X) (altp)[iALTP_NEIGHBOR+(X)].ineigh[0] /* 0 <= X < path_len …
131 #define ALTP_NEXT_ATOM_NEIGHBOR(altp,X) (altp)[iALTP_NEIGHBOR+(X)].ineigh[1]
132 #define ALTP_CUR_THIS_ATOM_NEIGHBOR(altp) (altp)[iALTP_NEIGHBOR+ALTP_PATH_LEN(altp)].ineigh[0] /* …
133 #define ALTP_CUR_NEXT_ATOM_NEIGHBOR(altp) (altp)[iALTP_NEIGHBOR+ALTP_PATH_LEN(altp)].ineigh[1]
220 AT_NUMB ineigh[2]; member
/dports/science/lammps/lammps-stable_29Sep2021/src/OPT/
H A Dpair_lj_long_coul_long_opt.cpp557 int *ineigh, *ineighn, *jneigh, *jneighn, typei, typej, ni; in eval() local
564 ineighn = (ineigh = list->ilist)+list->inum; in eval()
566 for (; ineigh<ineighn; ++ineigh) { // loop over my atoms in eval()
567 i = *ineigh; fi = f0+3*i; in eval()
717 int *ineigh, *ineighn, *jneigh, *jneighn, typei, typej, ni, respa_flag; in eval_outer() local
732 ineighn = (ineigh = list->ilist)+list->inum; in eval_outer()
734 for (; ineigh<ineighn; ++ineigh) { // loop over my atoms in eval_outer()
735 i = *ineigh; fi = f0+3*i; in eval_outer()
/dports/devel/ga/ga-5.8/tcgmsg/examples/
H A Dmd.f45 ineigh = 10 * (1 + islow/4)
51 & iprint,ineigh,movemx
111 if (mod(move-1,ineigh).eq.0) then
157 $ ineigh)
350 subroutine prnpdf(lenpdf, pdf, side, delpdf, npart, nmove, ineigh) argument
363 facnn = 2.0d0 / dble(npart*nmove/ineigh)
/dports/cad/calculix-ccx/CalculiX/ccx_2.18/src/
H A Dlinkdissimilar.f31 & nzcg(*),nterms,ineigh(20),itrimax,i,netri,
45 & netri,ineigh,nneigh)
50 itri=ineigh(j)
/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/
H A Dpair_lj_long_coul_long_dielectric.cpp118 int *ineigh, *ineighn, *jneigh, *jneighn, ni; in compute() local
127 ineighn = (ineigh = list->ilist) + list->inum; in compute()
129 for (; ineigh < ineighn; ++ineigh) { // loop over my atoms in compute()
130 i = *ineigh; in compute()
/dports/science/plumed/plumed2-2.7.2/src/bias/
H A DPBMetaD.cpp830 Grid::index_t ineigh=neighbors[i]; in addGaussian() local
832 BiasGrids_[iarg]->getPoint(ineigh,xx); in addGaussian()
834 BiasGrids_[iarg]->addValueAndDerivatives(ineigh,bias,der); in addGaussian()
842 Grid::index_t ineigh=neighbors[i]; in addGaussian() local
843 BiasGrids_[iarg]->getPoint(ineigh,xx); in addGaussian()
849 Grid::index_t ineigh=neighbors[i]; in addGaussian() local
851 BiasGrids_[iarg]->addValueAndDerivatives(ineigh,allbias[i],der); in addGaussian()
/dports/science/lammps/lammps-stable_29Sep2021/src/DIPOLE/
H A Dpair_lj_long_dipole_long.cpp423 int *ineigh, *ineighn, *jneigh, *jneighn, typei, typej, ni; in compute() local
435 ineighn = (ineigh = list->ilist)+list->inum; in compute()
437 for (; ineigh<ineighn; ++ineigh) { // loop over all neighs in compute()
438 i = *ineigh; fi = f0+3*i; tqi = tq0+3*i; in compute()
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dcompute_orientorder_atom.cpp450 for (int ineigh = 0; ineigh < ncount; ineigh++) { in calc_boop() local
451 const double * const r = rlist[ineigh]; in calc_boop()
/dports/science/lammps/lammps-stable_29Sep2021/src/ORIENT/
H A Dfix_orient_fcc.cpp574 FixOrientFCC::Sort *ineigh = (FixOrientFCC::Sort *) pi; in compare() local
577 if (ineigh->rsq < jneigh->rsq) return -1; in compare()
578 else if (ineigh->rsq > jneigh->rsq) return 1; in compare()
H A Dfix_orient_bcc.cpp576 FixOrientBCC::Sort *ineigh = (FixOrientBCC::Sort *) pi; in compare() local
579 if (ineigh->rsq < jneigh->rsq) return -1; in compare()
580 else if (ineigh->rsq > jneigh->rsq) return 1; in compare()
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dcompute_orientorder_atom_kokkos.cpp437 void ComputeOrientOrderAtomKokkos<DeviceType>::calc_boop1(int /*ncount*/, int ii, int ineigh) const in calc_boop1()
439 const double r0 = d_rlist(ii,ineigh,0); in calc_boop1()
440 const double r1 = d_rlist(ii,ineigh,1); in calc_boop1()
441 const double r2 = d_rlist(ii,ineigh,2); in calc_boop1()

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