/dports/science/tinker/tinker/source/ |
H A D | emetal1.f | 226 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 …]
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H A D | emetal.f | 34 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 …]
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/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | fix_contact_history_mesh_I.h | 86 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 …]
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H A D | fix_contact_history_mesh.h | 148 void swap(int ilocal,int ineigh, int jneigh, bool keepflag_swap);
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/dports/biology/molden/molden5.8/ |
H A D | proxim.f | 6 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)
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/dports/math/alberta/alberta3-920315ae1bbfd1b1fb6672d916619ac37a411e95/alberta/src/3d/ |
H A D | traverse_r_3d.c | 465 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()
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/dports/science/PETSc/petsc-3.14.1/src/vec/is/is/tests/ |
H A D | ex5.c | 10 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()
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/dports/science/plumed/plumed2-2.7.2/src/tools/ |
H A D | BiasRepresentation.cpp | 173 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()
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/dports/science/plumed/plumed2-2.7.2/src/gridtools/ |
H A D | HistogramOnGrid.cpp | 133 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KSPACE/ |
H A D | pair_buck_long_coul_long.cpp | 482 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 …]
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H A D | pair_lj_long_coul_long.cpp | 478 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 …]
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/dports/science/xtb/xtb-6.4.1/src/coulomb/ |
H A D | gaussian.f90 | 271 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)
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H A D | klopmanohno.f90 | 351 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)
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/dports/science/xtb/xtb-6.4.1/src/type/ |
H A D | coulomb.f90 | 430 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)
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/dports/science/openbabel/openbabel-3.1.1/include/inchi/ |
H A D | ichi_bns.h | 130 #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
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/dports/science/lammps/lammps-stable_29Sep2021/src/OPT/ |
H A D | pair_lj_long_coul_long_opt.cpp | 557 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()
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/dports/devel/ga/ga-5.8/tcgmsg/examples/ |
H A D | md.f | 45 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)
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/dports/cad/calculix-ccx/CalculiX/ccx_2.18/src/ |
H A D | linkdissimilar.f | 31 & nzcg(*),nterms,ineigh(20),itrimax,i,netri, 45 & netri,ineigh,nneigh) 50 itri=ineigh(j)
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/dports/science/lammps/lammps-stable_29Sep2021/src/DIELECTRIC/ |
H A D | pair_lj_long_coul_long_dielectric.cpp | 118 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()
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/dports/science/plumed/plumed2-2.7.2/src/bias/ |
H A D | PBMetaD.cpp | 830 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/DIPOLE/ |
H A D | pair_lj_long_dipole_long.cpp | 423 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | compute_orientorder_atom.cpp | 450 for (int ineigh = 0; ineigh < ncount; ineigh++) { in calc_boop() local 451 const double * const r = rlist[ineigh]; in calc_boop()
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/dports/science/lammps/lammps-stable_29Sep2021/src/ORIENT/ |
H A D | fix_orient_fcc.cpp | 574 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()
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H A D | fix_orient_bcc.cpp | 576 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/ |
H A D | compute_orientorder_atom_kokkos.cpp | 437 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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