forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11394 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
1ba04dabf6
commit
1631ff7a4c
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@ -1,479 +0,0 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Common functionality for the CMM coarse grained MD potentials.
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Contributing author: Axel Kohlmeyer <akohlmey@gmail.com>
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------------------------------------------------------------------------- */
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#include "pair_cmm_common.h"
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#include "memory.h"
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#include "stdlib.h"
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#include "string.h"
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#include "ctype.h"
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#include "math.h"
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#include "math_const.h"
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using namespace LAMMPS_NS;
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using namespace MathConst;
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#define SMALL 1.0e-6
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/* ---------------------------------------------------------------------- */
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PairCMMCommon::PairCMMCommon(class LAMMPS *lmp) : Pair(lmp)
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{
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ftable = NULL;
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allocated_coul = 0;
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kappa = 0.0;
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respa_enable = 0;
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single_enable = 0;
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}
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/* ---------------------------------------------------------------------- *
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* clean up common arrays *
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* ---------------------------------------------------------------------- */
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PairCMMCommon::~PairCMMCommon() {
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cg_type);
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memory->destroy(cut);
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memory->destroy(cutsq);
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memory->destroy(epsilon);
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memory->destroy(sigma);
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memory->destroy(offset);
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memory->destroy(lj1);
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memory->destroy(lj2);
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memory->destroy(lj3);
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memory->destroy(lj4);
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allocated = 0;
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}
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}
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/* ---------------------------------------------------------------------- *
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* allocate common arrays *
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* ---------------------------------------------------------------------- */
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void PairCMMCommon::allocate()
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{
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allocated = 1;
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int n = atom->ntypes;
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memory->create(setflag,n+1,n+1,"paircg:setflag");
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memory->create(cg_type,n+1,n+1,"paircg:cg_type");
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for (int i = 1; i <= n; i++) {
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for (int j = i; j <= n; j++) {
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setflag[i][j] = 0;
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cg_type[i][j] = CG_NOT_SET;
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}
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}
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memory->create(cut,n+1,n+1,"paircg:cut");
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memory->create(cutsq,n+1,n+1,"paircg:cutsq");
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memory->create(epsilon,n+1,n+1,"paircg:epsilon");
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memory->create(sigma,n+1,n+1,"paircg:sigma");
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memory->create(offset,n+1,n+1,"paircg:offset");
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memory->create(lj1,n+1,n+1,"paircg:lj1");
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memory->create(lj2,n+1,n+1,"paircg:lj2");
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memory->create(lj3,n+1,n+1,"paircg:lj3");
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memory->create(lj4,n+1,n+1,"paircg:lj4");
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}
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/* ----------------------------------------------------------------------
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global settings
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------------------------------------------------------------------------- */
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// arguments to the pair_style command (global version)
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// args = cutoff (cutoff2 (kappa))
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void PairCMMCommon::settings(int narg, char **arg)
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{
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if ((narg < 1) || (narg > 3)) error->all(FLERR,"Illegal pair_style command");
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cut_lj_global = force->numeric(FLERR,arg[0]);
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if (narg == 1) cut_coul_global = cut_lj_global;
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else cut_coul_global = force->numeric(FLERR,arg[1]);
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cut_coulsq_global = cut_coul_global*cut_coul_global;
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// exponential coulomb screening (optional)
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if (narg == 3) kappa = force->numeric(FLERR,arg[2]);
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if (fabs(kappa) < SMALL) kappa=0.0;
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// reset cutoffs that have been explicitly set
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if (allocated) {
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int i,j;
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for (i = 1; i <= atom->ntypes; i++) {
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for (j = i+1; j <= atom->ntypes; j++) {
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if (setflag[i][j]) {
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cut[i][j] = cut_lj_global;
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if (allocated_coul) {
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cut[i][j] = MAX(cut_lj_global,cut_coul_global);
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cut_lj[i][j] = cut_lj_global;
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cut_coul[i][j] = cut_coul_global;
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}
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}
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}
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}
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}
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}
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/* ----------------------------------------------------------------------
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set coeffs for one or more type pairs
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------------------------------------------------------------------------- */
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void PairCMMCommon::coeff(int narg, char **arg)
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{
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if (narg < 5 || narg > 7) error->all(FLERR,"Incorrect args for pair coefficients");
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if (!allocated) allocate();
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int ilo,ihi,jlo,jhi;
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force->bounds(arg[0],atom->ntypes,ilo,ihi);
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force->bounds(arg[1],atom->ntypes,jlo,jhi);
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int cg_type_one=find_cg_type(arg[2]);
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if (cg_type_one == CG_NOT_SET) error->all(FLERR,"Error reading CG type flag.");
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double epsilon_one = force->numeric(FLERR,arg[3]);
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double sigma_one = force->numeric(FLERR,arg[4]);
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double cut_lj_one = cut_lj_global;
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double cut_coul_one = cut_coul_global;
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if (narg >= 6) cut_lj_one = force->numeric(FLERR,arg[5]);
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if (narg == 7) cut_coul_one = force->numeric(FLERR,arg[6]);
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int count = 0;
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for (int i = ilo; i <= ihi; i++) {
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for (int j = MAX(jlo,i); j <= jhi; j++) {
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cg_type[i][j] = cg_type_one;
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epsilon[i][j] = epsilon_one;
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sigma[i][j] = sigma_one;
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setflag[i][j] = 1;
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if (allocated_coul) {
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cut_lj[i][j] = cut_lj_one;
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cut_coul[i][j] = cut_coul_one;
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} else {
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cut[i][j] = cut_lj_one;
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}
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count++;
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}
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}
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if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
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}
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/* ----------------------------------------------------------------------
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init specific to this pair style
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------------------------------------------------------------------------- */
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void PairCMMCommon::init_style()
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{
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// request regular or rRESPA neighbor lists
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int irequest;
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if (update->whichflag == 0 && strstr(update->integrate_style,"respa")) {
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int respa = 0;
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if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
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if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
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if (respa == 0) irequest = neighbor->request(this);
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else if (respa == 1) {
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irequest = neighbor->request(this);
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neighbor->requests[irequest]->id = 1;
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->respainner = 1;
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irequest = neighbor->request(this);
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neighbor->requests[irequest]->id = 3;
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->respaouter = 1;
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} else {
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irequest = neighbor->request(this);
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neighbor->requests[irequest]->id = 1;
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->respainner = 1;
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irequest = neighbor->request(this);
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neighbor->requests[irequest]->id = 2;
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->respamiddle = 1;
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irequest = neighbor->request(this);
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neighbor->requests[irequest]->id = 3;
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neighbor->requests[irequest]->half = 0;
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neighbor->requests[irequest]->respaouter = 1;
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}
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} else irequest = neighbor->request(this);
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}
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/* ----------------------------------------------------------------------
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neighbor callback to inform pair style of neighbor list to use
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regular or rRESPA
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------------------------------------------------------------------------- */
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void PairCMMCommon::init_list(int id, NeighList *ptr)
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{
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if (id == 0) list = ptr;
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else if (id == 1) listinner = ptr;
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else if (id == 2) listmiddle = ptr;
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else if (id == 3) listouter = ptr;
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}
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/* ----------------------------------------------------------------------
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init for one type pair i,j and corresponding j,i
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------------------------------------------------------------------------- */
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double PairCMMCommon::init_one(int i, int j)
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{
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if (setflag[i][j] == 0) {
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error->all(FLERR,"for CG styles, epsilon and sigma need to be set explicitly for all pairs.");
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}
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const int cgt = cg_type[i][j];
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if (cgt == CG_NOT_SET)
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error->all(FLERR,"unrecognized LJ parameter flag");
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lj1[i][j] = cg_prefact[cgt] * cg_pow1[cgt] * epsilon[i][j] * pow(sigma[i][j],cg_pow1[cgt]);
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lj2[i][j] = cg_prefact[cgt] * cg_pow2[cgt] * epsilon[i][j] * pow(sigma[i][j],cg_pow2[cgt]);
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lj3[i][j] = cg_prefact[cgt] * epsilon[i][j] * pow(sigma[i][j],cg_pow1[cgt]);
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lj4[i][j] = cg_prefact[cgt] * epsilon[i][j] * pow(sigma[i][j],cg_pow2[cgt]);
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double mycut = cut[i][j];
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if (offset_flag) {
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double ratio = sigma[i][j] / mycut;
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offset[i][j] = cg_prefact[cgt] * epsilon[i][j] * (pow(ratio,cg_pow1[cgt]) - pow(ratio,cg_pow2[cgt]));
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} else offset[i][j] = 0.0;
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if (allocated_coul) {
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mycut = MAX(cut_lj[i][j],cut_coul[i][j]);
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cut[i][j] = mycut;
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cut_ljsq[i][j]=cut_lj[i][j]*cut_lj[i][j];
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cut_coulsq[i][j]=cut_coul[i][j]*cut_coul[i][j];
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if (offset_flag) {
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double ratio = sigma[i][j] / cut_lj[i][j];
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offset[i][j] = cg_prefact[cgt] * epsilon[i][j] * (pow(ratio,cg_pow1[cgt]) - pow(ratio,cg_pow2[cgt]));
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} else offset[i][j] = 0.0;
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}
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// make sure data is stored symmetrically
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lj1[j][i] = lj1[i][j];
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lj2[j][i] = lj2[i][j];
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lj3[j][i] = lj3[i][j];
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lj4[j][i] = lj4[i][j];
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offset[j][i] = offset[i][j];
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cg_type[j][i] = cg_type[i][j];
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cut[j][i] = mycut;
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if (allocated_coul) {
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cut_lj[j][i]=cut_lj[i][j];
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cut_ljsq[j][i]=cut_ljsq[i][j];
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cut_coul[j][i]=cut_coul[i][j];
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cut_coulsq[j][i]=cut_coulsq[i][j];
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}
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// compute I,J contribution to long-range tail correction
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// count total # of atoms of type I and J via Allreduce
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if (tail_flag) {
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#if 1
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error->all(FLERR,"tail correction not (yet) supported by CG potentials.");
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#else
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int *type = atom->type;
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int nlocal = atom->nlocal;
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double count[2],all[2];
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count[0] = count[1] = 0.0;
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for (int k = 0; k < nlocal; k++) {
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if (type[k] == i) count[0] += 1.0;
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if (type[k] == j) count[1] += 1.0;
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}
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MPI_Allreduce(count,all,2,MPI_DOUBLE,MPI_SUM,world);
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double sig2 = sigma[i][j]*sigma[i][j];
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double sig6 = sig2*sig2*sig2;
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double rc3 = cut[i][j]*cut[i][j]*cut[i][j];
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double rc6 = rc3*rc3;
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double rc9 = rc3*rc6;
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etail_ij = 8.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
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sig6 * (sig6 - 3.0*rc6) / (9.0*rc9);
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ptail_ij = 16.0*MY_PI*all[0]*all[1]*epsilon[i][j] *
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sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9);
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#endif
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}
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return mycut;
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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void PairCMMCommon::write_restart(FILE *fp)
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{
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int i,j;
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for (i = 1; i <= atom->ntypes; i++) {
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for (j = i; j <= atom->ntypes; j++) {
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fwrite(&setflag[i][j],sizeof(int),1,fp);
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if (setflag[i][j]) {
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fwrite(&cg_type[i][j],sizeof(int),1,fp);
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fwrite(&epsilon[i][j],sizeof(double),1,fp);
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fwrite(&sigma[i][j],sizeof(double),1,fp);
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fwrite(&cut[i][j],sizeof(double),1,fp);
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if (allocated_coul) {
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fwrite(&cut_lj[i][j],sizeof(double),1,fp);
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fwrite(&cut_coul[i][j],sizeof(double),1,fp);
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}
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}
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}
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}
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}
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/* ----------------------------------------------------------------------
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proc 0 reads from restart file, bcasts
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------------------------------------------------------------------------- */
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void PairCMMCommon::read_restart(FILE *fp)
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{
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int i,j;
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int me = comm->me;
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for (i = 1; i <= atom->ntypes; i++) {
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for (j = i; j <= atom->ntypes; j++) {
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if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
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MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
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if (setflag[i][j]) {
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if (me == 0) {
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fread(&cg_type[i][j],sizeof(int),1,fp);
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fread(&epsilon[i][j],sizeof(double),1,fp);
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fread(&sigma[i][j],sizeof(double),1,fp);
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fread(&cut[i][j],sizeof(double),1,fp);
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if(allocated_coul) {
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fread(&cut_lj[i][j],sizeof(double),1,fp);
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fread(&cut_coul[i][j],sizeof(double),1,fp);
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}
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}
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MPI_Bcast(&cg_type[i][j],1,MPI_INT,0,world);
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MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
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if (allocated_coul) {
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MPI_Bcast(&cut_lj[i][j],1,MPI_DOUBLE,0,world);
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MPI_Bcast(&cut_coul[i][j],1,MPI_DOUBLE,0,world);
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}
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}
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}
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}
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}
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/* ----------------------------------------------------------------------
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proc 0 writes to restart file
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------------------------------------------------------------------------- */
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void PairCMMCommon::write_restart_settings(FILE *fp)
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{
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fwrite(&cut_lj_global,sizeof(double),1,fp);
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fwrite(&cut_coul_global,sizeof(double),1,fp);
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fwrite(&kappa,sizeof(double),1,fp);
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fwrite(&offset_flag,sizeof(int),1,fp);
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fwrite(&mix_flag,sizeof(int),1,fp);
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fwrite(&tail_flag,sizeof(int),1,fp);
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}
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/* ----------------------------------------------------------------------
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proc 0 reads from restart file, bcasts
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------------------------------------------------------------------------- */
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void PairCMMCommon::read_restart_settings(FILE *fp)
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{
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int me = comm->me;
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if (me == 0) {
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fread(&cut_lj_global,sizeof(double),1,fp);
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fread(&cut_coul_global,sizeof(double),1,fp);
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fread(&kappa,sizeof(double),1,fp);
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fread(&offset_flag,sizeof(int),1,fp);
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fread(&mix_flag,sizeof(int),1,fp);
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fread(&tail_flag,sizeof(int),1,fp);
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}
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MPI_Bcast(&cut_lj_global,1,MPI_DOUBLE,0,world);
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MPI_Bcast(&cut_coul_global,1,MPI_DOUBLE,0,world);
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MPI_Bcast(&kappa,1,MPI_DOUBLE,0,world);
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MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
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MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
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MPI_Bcast(&tail_flag,1,MPI_INT,0,world);
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cut_coulsq_global = cut_coul_global*cut_coul_global;
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}
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/* ---------------------------------------------------------------------- */
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double PairCMMCommon::memory_usage()
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{
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double bytes=Pair::memory_usage();
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int n = atom->ntypes;
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// setflag/cg_type
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bytes += (n+1)*(n+1)*sizeof(int)*2;
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// cut/cutsq/epsilon/sigma/offset/lj1/lj2/lj3/lj4
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bytes += (n+1)*(n+1)*sizeof(double)*9;
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return bytes;
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||||
}
|
||||
|
||||
/* ------------------------------------------------------------------------ */
|
||||
|
||||
double PairCMMCommon::eval_single(int coul_type, int i, int j, int itype, int jtype,
|
||||
double rsq, double factor_coul, double factor_lj,
|
||||
double &fforce)
|
||||
{
|
||||
double lj_force, lj_erg, coul_force, coul_erg;
|
||||
lj_force=lj_erg=coul_force=coul_erg=0.0;
|
||||
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
|
||||
const int cgt = cg_type[itype][jtype];
|
||||
const double cgpow1 = cg_pow1[cgt];
|
||||
const double cgpow2 = cg_pow2[cgt];
|
||||
const double cgpref = cg_prefact[cgt];
|
||||
|
||||
const double ratio = sigma[itype][jtype]/sqrt(rsq);
|
||||
const double eps = epsilon[itype][jtype];
|
||||
|
||||
lj_force = cgpref*eps * (cgpow1*pow(ratio,cgpow1)
|
||||
- cgpow2*pow(ratio,cgpow2))/rsq;
|
||||
lj_erg = cgpref*eps * (pow(ratio,cgpow1) - pow(ratio,cgpow2));
|
||||
}
|
||||
|
||||
if (rsq < cut_coul[itype][jtype]) {
|
||||
if(coul_type == CG_COUL_LONG) {
|
||||
error->all(FLERR,"single energy computation with long-range coulomb not supported by CG potentials.");
|
||||
} else if ((coul_type == CG_COUL_CUT) || (coul_type == CG_COUL_DEBYE)) {
|
||||
const double r2inv = 1.0/rsq;
|
||||
const double rinv = sqrt(r2inv);
|
||||
const double qscreen=exp(-kappa*sqrt(rsq));
|
||||
coul_force = force->qqrd2e * atom->q[i]*atom->q[j]*rinv * qscreen * (kappa + rinv);
|
||||
coul_erg = force->qqrd2e * atom->q[i]*atom->q[j]*rinv * qscreen;
|
||||
// error->all(FLERR,"single energy computation with coulomb not supported by CG potentials.");
|
||||
} else if (coul_type == CG_COUL_NONE) {
|
||||
; // do nothing
|
||||
} else {
|
||||
error->all(FLERR,"unknown coulomb type with CG potentials.");
|
||||
}
|
||||
}
|
||||
|
||||
fforce = factor_lj*lj_force + factor_coul*coul_force;
|
||||
return factor_lj*lj_erg + factor_coul*coul_erg;
|
||||
}
|
||||
|
|
@ -1,692 +0,0 @@
|
|||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Common functionality for the CMM coarse grained MD potentials.
|
||||
Contributing author: Axel Kohlmeyer <akohlmey@gmail.com>
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifndef LMP_PAIR_CMM_COMMON_H
|
||||
#define LMP_PAIR_CMM_COMMON_H
|
||||
|
||||
#include "pair.h"
|
||||
#include "atom.h"
|
||||
#include "comm.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "neighbor.h"
|
||||
#include "neigh_list.h"
|
||||
#include "neigh_request.h"
|
||||
#include "respa.h"
|
||||
#include "update.h"
|
||||
|
||||
#include "cg_cmm_parms.h"
|
||||
|
||||
#include "math.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
#define EWALD_F 1.12837917
|
||||
#define EWALD_P 0.3275911
|
||||
#define EWALD_A1 0.254829592
|
||||
#define EWALD_A2 -0.284496736
|
||||
#define EWALD_A3 1.421413741
|
||||
#define EWALD_A4 -1.453152027
|
||||
#define EWALD_A5 1.061405429
|
||||
|
||||
class PairCMMCommon : public Pair , public CGCMMParms {
|
||||
public:
|
||||
|
||||
PairCMMCommon(class LAMMPS *);
|
||||
virtual ~PairCMMCommon();
|
||||
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
virtual void init_list(int, class NeighList *);
|
||||
virtual double init_one(int, int);
|
||||
|
||||
virtual void write_restart(FILE *);
|
||||
virtual void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
|
||||
virtual double memory_usage();
|
||||
|
||||
protected:
|
||||
|
||||
// coarse grain flags
|
||||
int **cg_type;
|
||||
|
||||
// lennard jones parameters
|
||||
double cut_lj_global, **cut, **cut_lj, **cut_ljsq;
|
||||
double **epsilon, **sigma;
|
||||
double **lj1, **lj2, **lj3, **lj4, **offset;
|
||||
|
||||
// coulomb parameters
|
||||
int allocated_coul; // 0/1 = whether coulomb arrays are allocated
|
||||
double cut_coul_global, cut_coulsq_global, kappa, g_ewald;
|
||||
double **cut_coul, **cut_coulsq;
|
||||
|
||||
// r-RESPA parameters
|
||||
double *cut_respa;
|
||||
|
||||
// methods
|
||||
virtual void allocate();
|
||||
|
||||
private:
|
||||
|
||||
// disable default constructor
|
||||
PairCMMCommon();
|
||||
|
||||
protected:
|
||||
// general optimizeable real space loops
|
||||
template < const int EVFLAG, const int EFLAG,
|
||||
const int NEWTON_PAIR, const int COUL_TYPE >
|
||||
void eval_verlet();
|
||||
template < const int NEWTON_PAIR, const int COUL_TYPE >
|
||||
void eval_inner();
|
||||
template < const int NEWTON_PAIR, const int COUL_TYPE >
|
||||
void eval_middle();
|
||||
template < const int EVFLAG, const int EFLAG, const int VFLAG,
|
||||
const int NEWTON_PAIR, const int COUL_TYPE >
|
||||
void eval_outer();
|
||||
|
||||
// this one is not performance critical... no template needed.
|
||||
double eval_single(int, int, int, int, int,
|
||||
double, double, double, double &);
|
||||
};
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
/* this is the inner heart of the CG potentials. */
|
||||
#define CG_LJ_INNER(eflag,fvar) \
|
||||
fvar=factor_lj; \
|
||||
if (eflag) evdwl=factor_lj; \
|
||||
\
|
||||
if (cgt == CG_LJ12_4) { \
|
||||
const double r4inv=r2inv*r2inv; \
|
||||
\
|
||||
fvar *= r4inv*(lj1[itype][jtype]*r4inv*r4inv \
|
||||
- lj2[itype][jtype]); \
|
||||
\
|
||||
if (eflag) { \
|
||||
evdwl *= r4inv*(lj3[itype][jtype]*r4inv*r4inv \
|
||||
- lj4[itype][jtype]) - offset[itype][jtype]; \
|
||||
} \
|
||||
} else if (cgt == CG_LJ9_6) { \
|
||||
const double r3inv = r2inv*sqrt(r2inv); \
|
||||
const double r6inv = r3inv*r3inv; \
|
||||
fvar *= r6inv*(lj1[itype][jtype]*r3inv \
|
||||
- lj2[itype][jtype]); \
|
||||
if (eflag) { \
|
||||
evdwl *= r6inv*(lj3[itype][jtype]*r3inv \
|
||||
- lj4[itype][jtype]) - offset[itype][jtype]; \
|
||||
} \
|
||||
} else if (cgt == CG_LJ12_6) { \
|
||||
const double r6inv = r2inv*r2inv*r2inv; \
|
||||
fvar *= r6inv*(lj1[itype][jtype]*r6inv \
|
||||
- lj2[itype][jtype]); \
|
||||
if (eflag) { \
|
||||
evdwl *= r6inv*(lj3[itype][jtype]*r6inv \
|
||||
- lj4[itype][jtype]) - offset[itype][jtype]; \
|
||||
} \
|
||||
} else { \
|
||||
/* do nothing. this is a "cannot happen(TM)" case */ \
|
||||
; \
|
||||
}
|
||||
|
||||
#define CG_LJ_ENERGY(eflag) \
|
||||
if (eflag) { \
|
||||
evdwl=factor_lj; \
|
||||
\
|
||||
if (cgt == CG_LJ12_4) { \
|
||||
const double r4inv=r2inv*r2inv; \
|
||||
evdwl *= r4inv*(lj3[itype][jtype]*r4inv*r4inv \
|
||||
- lj4[itype][jtype]) - offset[itype][jtype]; \
|
||||
} else if (cgt == CG_LJ9_6) { \
|
||||
const double r3inv = r2inv*sqrt(r2inv); \
|
||||
const double r6inv = r3inv*r3inv; \
|
||||
evdwl *= r6inv*(lj3[itype][jtype]*r3inv \
|
||||
- lj4[itype][jtype]) - offset[itype][jtype]; \
|
||||
} else if (cgt == CG_LJ12_6) { \
|
||||
const double r6inv = r2inv*r2inv*r2inv; \
|
||||
evdwl *= r6inv*(lj3[itype][jtype]*r6inv \
|
||||
- lj4[itype][jtype]) - offset[itype][jtype]; \
|
||||
} else { \
|
||||
/* do nothing. this is a "cannot happen(TM)" case */ \
|
||||
; \
|
||||
} \
|
||||
} \
|
||||
|
||||
|
||||
|
||||
template < const int EVFLAG, const int EFLAG,
|
||||
const int NEWTON_PAIR, const int COUL_TYPE >
|
||||
void PairCMMCommon::eval_verlet()
|
||||
{
|
||||
double ** const x = atom->x;
|
||||
double ** const f = atom->f;
|
||||
const double * const q = atom->q;
|
||||
const int * const type = atom->type;
|
||||
const int nlocal = atom->nlocal;
|
||||
const double * const special_lj = force->special_lj;
|
||||
const double * const special_coul = force->special_coul;
|
||||
const double qqrd2e = force->qqrd2e;
|
||||
double factor_lj,factor_coul;
|
||||
|
||||
const int inum = list->inum;
|
||||
const int * const ilist = list->ilist;
|
||||
const int * const numneigh = list->numneigh;
|
||||
int * const * const firstneigh = list->firstneigh;
|
||||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
int ii,jj;
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
const int i = ilist[ii];
|
||||
const double xtmp = x[i][0];
|
||||
const double ytmp = x[i][1];
|
||||
const double ztmp = x[i][2];
|
||||
double qtmp = (COUL_TYPE != CG_COUL_NONE) ? q[i] : 0.0;
|
||||
|
||||
const int itype = type[i];
|
||||
const int * const jlist = firstneigh[i];
|
||||
const int jnum = numneigh[i];
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
int j2 = jlist[jj];
|
||||
factor_lj = special_lj[sbmask(j2)];
|
||||
factor_coul = special_coul[sbmask(j2)];
|
||||
const int j = j2 & NEIGHMASK;
|
||||
|
||||
const double delx = xtmp - x[j][0];
|
||||
const double dely = ytmp - x[j][1];
|
||||
const double delz = ztmp - x[j][2];
|
||||
const double rsq = delx*delx + dely*dely + delz*delz;
|
||||
const int jtype = type[j];
|
||||
|
||||
double evdwl = 0.0;
|
||||
double ecoul = 0.0;
|
||||
double fpair = 0.0;
|
||||
|
||||
const double r2inv = 1.0/rsq;
|
||||
const int cgt=cg_type[itype][jtype];
|
||||
|
||||
if (rsq < cutsq[itype][jtype]) {
|
||||
if (COUL_TYPE == CG_COUL_NONE) {
|
||||
CG_LJ_INNER(EFLAG,fpair);
|
||||
fpair *= r2inv;
|
||||
} else {
|
||||
double forcelj = 0.0;
|
||||
double forcecoul = 0.0;
|
||||
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
CG_LJ_INNER(EFLAG,forcelj);
|
||||
}
|
||||
|
||||
// coulomb with cutoff and screening
|
||||
if ((COUL_TYPE == CG_COUL_CUT) || (COUL_TYPE == CG_COUL_DEBYE)) {
|
||||
if (rsq < cut_coulsq[itype][jtype]) {
|
||||
double r=sqrt(rsq);
|
||||
double qscreen=exp(-kappa*r);
|
||||
forcecoul = factor_coul * qqrd2e
|
||||
* qtmp * q[j] * qscreen * (kappa + 1.0/r);
|
||||
if (EFLAG) ecoul=factor_coul*qqrd2e
|
||||
* qtmp*q[j] * qscreen / r;
|
||||
}
|
||||
}
|
||||
|
||||
if (COUL_TYPE == CG_COUL_LONG) {
|
||||
if (rsq < cut_coulsq_global) {
|
||||
if (!ncoultablebits || rsq <= tabinnersq) {
|
||||
const double r = sqrt(rsq);
|
||||
|
||||
const double grij = g_ewald * r;
|
||||
const double expm2 = exp(-grij*grij);
|
||||
const double t = 1.0 / (1.0 + EWALD_P*grij);
|
||||
const double erfc = t * (EWALD_A1+t*(EWALD_A2+t*(EWALD_A3+t*(EWALD_A4+t*EWALD_A5)))) * expm2;
|
||||
const double prefactor = qqrd2e * qtmp*q[j]/r;
|
||||
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
|
||||
if (EFLAG) ecoul = prefactor*erfc;
|
||||
if (factor_coul < 1.0) {
|
||||
forcecoul -= (1.0-factor_coul)*prefactor;
|
||||
if (EFLAG) ecoul -= (1.0-factor_coul)*prefactor;
|
||||
}
|
||||
} else {
|
||||
union_int_float_t rsq_lookup;
|
||||
rsq_lookup.f = rsq;
|
||||
int itable = rsq_lookup.i & ncoulmask;
|
||||
itable >>= ncoulshiftbits;
|
||||
const double fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
|
||||
const double table = ftable[itable] + fraction*dftable[itable];
|
||||
forcecoul = qtmp*q[j] * table;
|
||||
if (EFLAG) {
|
||||
const double table2 = etable[itable] + fraction*detable[itable];
|
||||
ecoul = qtmp*q[j] * table2;
|
||||
}
|
||||
if (factor_coul < 1.0) {
|
||||
const double table2 = ctable[itable] + fraction*dctable[itable];
|
||||
const double prefactor = qtmp*q[j] * table2;
|
||||
forcecoul -= (1.0-factor_coul)*prefactor;
|
||||
if (EFLAG) ecoul -= (1.0-factor_coul)*prefactor;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
fpair = (forcecoul + forcelj) * r2inv;
|
||||
}
|
||||
f[i][0] += delx*fpair;
|
||||
f[i][1] += dely*fpair;
|
||||
f[i][2] += delz*fpair;
|
||||
if (NEWTON_PAIR || j < nlocal) {
|
||||
f[j][0] -= delx*fpair;
|
||||
f[j][1] -= dely*fpair;
|
||||
f[j][2] -= delz*fpair;
|
||||
}
|
||||
if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,
|
||||
evdwl,ecoul,fpair,delx,dely,delz);
|
||||
}
|
||||
}
|
||||
}
|
||||
if (vflag_fdotr) virial_fdotr_compute();
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template < const int NEWTON_PAIR, const int COUL_TYPE >
|
||||
void PairCMMCommon::eval_inner()
|
||||
{
|
||||
double ** const x = atom->x;
|
||||
double ** const f = atom->f;
|
||||
const double * const q = atom->q;
|
||||
const int * const type = atom->type;
|
||||
const int nlocal = atom->nlocal;
|
||||
const double * const special_lj = force->special_lj;
|
||||
const double * const special_coul = force->special_coul;
|
||||
const double qqrd2e = force->qqrd2e;
|
||||
double factor_lj,factor_coul;
|
||||
|
||||
const int inum = listinner->inum;
|
||||
const int * const ilist = listinner->ilist;
|
||||
const int * const numneigh = listinner->numneigh;
|
||||
int * const * const firstneigh = listinner->firstneigh;
|
||||
|
||||
const double cut_out_on = cut_respa[0];
|
||||
const double cut_out_off = cut_respa[1];
|
||||
|
||||
const double cut_out_diff = cut_out_off - cut_out_on;
|
||||
const double cut_out_on_sq = cut_out_on*cut_out_on;
|
||||
const double cut_out_off_sq = cut_out_off*cut_out_off;
|
||||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
int ii,jj;
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
const int i = ilist[ii];
|
||||
const double xtmp = x[i][0];
|
||||
const double ytmp = x[i][1];
|
||||
const double ztmp = x[i][2];
|
||||
double qtmp = (COUL_TYPE != CG_COUL_NONE) ? q[i] : 0.0;
|
||||
const int itype = type[i];
|
||||
const int * const jlist = firstneigh[i];
|
||||
const int jnum = numneigh[i];
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
int j2 = jlist[jj];
|
||||
factor_lj = special_lj[sbmask(j2)];
|
||||
factor_coul = special_coul[sbmask(j2)];
|
||||
const int j = j2 & NEIGHMASK;
|
||||
|
||||
const double delx = xtmp - x[j][0];
|
||||
const double dely = ytmp - x[j][1];
|
||||
const double delz = ztmp - x[j][2];
|
||||
const double rsq = delx*delx + dely*dely + delz*delz;
|
||||
const int jtype = type[j];
|
||||
|
||||
double evdwl = 0.0;
|
||||
double ecoul = 0.0;
|
||||
double fpair = 0.0;
|
||||
|
||||
const double r2inv = 1.0/rsq;
|
||||
const int cgt=cg_type[itype][jtype];
|
||||
|
||||
if (rsq < cut_out_off_sq) {
|
||||
if (COUL_TYPE == CG_COUL_NONE) {
|
||||
CG_LJ_INNER(0,fpair);
|
||||
fpair *= r2inv;
|
||||
if (rsq > cut_out_on_sq) {
|
||||
const double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
|
||||
fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
|
||||
}
|
||||
} else {
|
||||
double forcelj = 0.0;
|
||||
double forcecoul = 0.0;
|
||||
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
CG_LJ_INNER(0,forcelj);
|
||||
}
|
||||
|
||||
forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv);
|
||||
if (factor_coul < 1.0) forcecoul -= (1.0 -factor_coul)*forcecoul;
|
||||
|
||||
fpair = (forcecoul + forcelj) * r2inv;
|
||||
if (rsq > cut_out_on_sq) {
|
||||
const double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
|
||||
fpair *= 1.0 - rsw*rsw*(3.0 - 2.0*rsw);
|
||||
}
|
||||
}
|
||||
|
||||
f[i][0] += delx*fpair;
|
||||
f[i][1] += dely*fpair;
|
||||
f[i][2] += delz*fpair;
|
||||
if (NEWTON_PAIR || j < nlocal) {
|
||||
f[j][0] -= delx*fpair;
|
||||
f[j][1] -= dely*fpair;
|
||||
f[j][2] -= delz*fpair;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template < const int NEWTON_PAIR, const int COUL_TYPE >
|
||||
void PairCMMCommon::eval_middle()
|
||||
{
|
||||
double ** const x = atom->x;
|
||||
double ** const f = atom->f;
|
||||
const double * const q = atom->q;
|
||||
const int * const type = atom->type;
|
||||
const int nlocal = atom->nlocal;
|
||||
const double * const special_lj = force->special_lj;
|
||||
const double * const special_coul = force->special_coul;
|
||||
const double qqrd2e = force->qqrd2e;
|
||||
double factor_lj,factor_coul;
|
||||
|
||||
const int inum = listmiddle->inum;
|
||||
const int * const ilist = listmiddle->ilist;
|
||||
const int * const numneigh = listmiddle->numneigh;
|
||||
int * const * const firstneigh = listmiddle->firstneigh;
|
||||
|
||||
const double cut_in_off = cut_respa[0];
|
||||
const double cut_in_on = cut_respa[1];
|
||||
const double cut_out_on = cut_respa[2];
|
||||
const double cut_out_off = cut_respa[3];
|
||||
|
||||
const double cut_in_diff = cut_in_on - cut_in_off;
|
||||
const double cut_out_diff = cut_out_off - cut_out_on;
|
||||
const double cut_in_off_sq = cut_in_off*cut_in_off;
|
||||
const double cut_in_on_sq = cut_in_on*cut_in_on;
|
||||
const double cut_out_on_sq = cut_out_on*cut_out_on;
|
||||
const double cut_out_off_sq = cut_out_off*cut_out_off;
|
||||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
int ii,jj;
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
const int i = ilist[ii];
|
||||
const double xtmp = x[i][0];
|
||||
const double ytmp = x[i][1];
|
||||
const double ztmp = x[i][2];
|
||||
double qtmp = (COUL_TYPE != CG_COUL_NONE) ? q[i] : 0.0;
|
||||
const int itype = type[i];
|
||||
const int * const jlist = firstneigh[i];
|
||||
const int jnum = numneigh[i];
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
int j2 = jlist[jj];
|
||||
factor_lj = special_lj[sbmask(j2)];
|
||||
factor_coul = special_coul[sbmask(j2)];
|
||||
const int j = j2 & NEIGHMASK;
|
||||
|
||||
const double delx = xtmp - x[j][0];
|
||||
const double dely = ytmp - x[j][1];
|
||||
const double delz = ztmp - x[j][2];
|
||||
const double rsq = delx*delx + dely*dely + delz*delz;
|
||||
const int jtype = type[j];
|
||||
|
||||
double evdwl = 0.0;
|
||||
double ecoul = 0.0;
|
||||
double fpair = 0.0;
|
||||
|
||||
const double r2inv = 1.0/rsq;
|
||||
const int cgt=cg_type[itype][jtype];
|
||||
|
||||
if (rsq < cut_out_off_sq && rsq > cut_in_off_sq) {
|
||||
if (COUL_TYPE == CG_COUL_NONE) {
|
||||
CG_LJ_INNER(0,fpair);
|
||||
fpair *= r2inv;
|
||||
if (rsq < cut_in_on_sq) {
|
||||
const double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
|
||||
fpair *= rsw*rsw*(3.0 - 2.0*rsw);
|
||||
}
|
||||
if (rsq > cut_out_on_sq) {
|
||||
const double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
|
||||
fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
|
||||
}
|
||||
} else {
|
||||
double forcelj = 0.0;
|
||||
double forcecoul = 0.0;
|
||||
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
CG_LJ_INNER(0,forcelj);
|
||||
}
|
||||
|
||||
forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv);
|
||||
if (factor_coul < 1.0) forcecoul -= (1.0 -factor_coul)*forcecoul;
|
||||
|
||||
fpair = (forcecoul + forcelj) * r2inv;
|
||||
if (rsq < cut_in_on_sq) {
|
||||
const double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
|
||||
fpair *= rsw*rsw*(3.0 - 2.0*rsw);
|
||||
}
|
||||
if (rsq > cut_out_on_sq) {
|
||||
const double rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff;
|
||||
fpair *= 1.0 + rsw*rsw*(2.0*rsw - 3.0);
|
||||
}
|
||||
}
|
||||
|
||||
f[i][0] += delx*fpair;
|
||||
f[i][1] += dely*fpair;
|
||||
f[i][2] += delz*fpair;
|
||||
if (NEWTON_PAIR || j < nlocal) {
|
||||
f[j][0] -= delx*fpair;
|
||||
f[j][1] -= dely*fpair;
|
||||
f[j][2] -= delz*fpair;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
template < const int EVFLAG, const int EFLAG, const int VFLAG,
|
||||
const int NEWTON_PAIR, const int COUL_TYPE >
|
||||
void PairCMMCommon::eval_outer()
|
||||
{
|
||||
double ** const x = atom->x;
|
||||
double ** const f = atom->f;
|
||||
const double * const q = atom->q;
|
||||
const int * const type = atom->type;
|
||||
const int nlocal = atom->nlocal;
|
||||
const double * const special_lj = force->special_lj;
|
||||
const double * const special_coul = force->special_coul;
|
||||
const double qqrd2e = force->qqrd2e;
|
||||
double factor_lj,factor_coul;
|
||||
|
||||
const int inum = listouter->inum;
|
||||
const int * const ilist = listouter->ilist;
|
||||
const int * const numneigh = listouter->numneigh;
|
||||
int * const * const firstneigh = listouter->firstneigh;
|
||||
|
||||
const double cut_in_off = cut_respa[2];
|
||||
const double cut_in_on = cut_respa[3];
|
||||
|
||||
const double cut_in_diff = cut_in_on - cut_in_off;
|
||||
const double cut_in_off_sq = cut_in_off*cut_in_off;
|
||||
const double cut_in_on_sq = cut_in_on*cut_in_on;
|
||||
|
||||
// loop over neighbors of my atoms
|
||||
|
||||
int ii,jj;
|
||||
for (ii = 0; ii < inum; ii++) {
|
||||
const int i = ilist[ii];
|
||||
const double xtmp = x[i][0];
|
||||
const double ytmp = x[i][1];
|
||||
const double ztmp = x[i][2];
|
||||
double qtmp = (COUL_TYPE != CG_COUL_NONE) ? q[i] : 0.0;
|
||||
const int itype = type[i];
|
||||
const int * const jlist = firstneigh[i];
|
||||
const int jnum = numneigh[i];
|
||||
|
||||
for (jj = 0; jj < jnum; jj++) {
|
||||
int j2 = jlist[jj];
|
||||
factor_lj = special_lj[sbmask(j2)];
|
||||
factor_coul = special_coul[sbmask(j2)];
|
||||
const int j = j2 & NEIGHMASK;
|
||||
|
||||
const double delx = xtmp - x[j][0];
|
||||
const double dely = ytmp - x[j][1];
|
||||
const double delz = ztmp - x[j][2];
|
||||
const double rsq = delx*delx + dely*dely + delz*delz;
|
||||
const int jtype = type[j];
|
||||
|
||||
double evdwl = 0.0;
|
||||
double ecoul = 0.0;
|
||||
double fpair = 0.0;
|
||||
|
||||
const double r2inv = 1.0/rsq;
|
||||
const int cgt=cg_type[itype][jtype];
|
||||
|
||||
if (rsq < cutsq[itype][jtype]) {
|
||||
if (COUL_TYPE == CG_COUL_NONE) {
|
||||
double forcelj=0.0;
|
||||
|
||||
if (rsq > cut_in_off_sq) {
|
||||
CG_LJ_INNER(0,forcelj);
|
||||
fpair = forcelj*r2inv;
|
||||
if (rsq < cut_in_on_sq) {
|
||||
const double rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff;
|
||||
fpair *= rsw*rsw*(3.0 - 2.0*rsw);
|
||||
}
|
||||
|
||||
f[i][0] += delx*fpair;
|
||||
f[i][1] += dely*fpair;
|
||||
f[i][2] += delz*fpair;
|
||||
if (NEWTON_PAIR || j < nlocal) {
|
||||
f[j][0] -= delx*fpair;
|
||||
f[j][1] -= dely*fpair;
|
||||
f[j][2] -= delz*fpair;
|
||||
}
|
||||
}
|
||||
|
||||
CG_LJ_ENERGY(EFLAG);
|
||||
|
||||
if (VFLAG) {
|
||||
if (rsq <= cut_in_off_sq) {
|
||||
CG_LJ_INNER(0,fpair);
|
||||
fpair *= r2inv;
|
||||
} else if (rsq < cut_in_on_sq) {
|
||||
fpair = forcelj*r2inv;
|
||||
}
|
||||
}
|
||||
|
||||
if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,
|
||||
evdwl,ecoul,fpair,delx,dely,delz);
|
||||
} else {
|
||||
double forcelj = 0.0;
|
||||
double forcecoul = 0.0;
|
||||
|
||||
if (rsq < cut_ljsq[itype][jtype]) {
|
||||
CG_LJ_INNER(EFLAG,forcelj);
|
||||
}
|
||||
|
||||
// coulomb with cutoff and screening
|
||||
if ((COUL_TYPE == CG_COUL_CUT) || (COUL_TYPE == CG_COUL_DEBYE)) {
|
||||
if (rsq < cut_coulsq[itype][jtype]) {
|
||||
double r=sqrt(rsq);
|
||||
double qscreen=exp(-kappa*r);
|
||||
forcecoul = factor_coul * qqrd2e
|
||||
* qtmp * q[j] * qscreen * (kappa + 1.0/r);
|
||||
if (EFLAG) ecoul=factor_coul*qqrd2e
|
||||
* qtmp*q[j] * qscreen / r;
|
||||
}
|
||||
}
|
||||
|
||||
if (COUL_TYPE == CG_COUL_LONG) {
|
||||
if (rsq < cut_coulsq_global) {
|
||||
if (!ncoultablebits || rsq <= tabinnersq) {
|
||||
const double r = sqrt(rsq);
|
||||
|
||||
const double grij = g_ewald * r;
|
||||
const double expm2 = exp(-grij*grij);
|
||||
const double t = 1.0 / (1.0 + EWALD_P*grij);
|
||||
const double erfc = t * (EWALD_A1+t*(EWALD_A2+t*(EWALD_A3+t*(EWALD_A4+t*EWALD_A5)))) * expm2;
|
||||
const double prefactor = qqrd2e * qtmp*q[j]/r;
|
||||
forcecoul = prefactor * (erfc + EWALD_F*grij*expm2);
|
||||
if (EFLAG) ecoul = prefactor*erfc;
|
||||
if (factor_coul < 1.0) {
|
||||
forcecoul -= (1.0-factor_coul)*prefactor;
|
||||
if (EFLAG) ecoul -= (1.0-factor_coul)*prefactor;
|
||||
}
|
||||
} else {
|
||||
union_int_float_t rsq_lookup;
|
||||
rsq_lookup.f = rsq;
|
||||
int itable = rsq_lookup.i & ncoulmask;
|
||||
itable >>= ncoulshiftbits;
|
||||
const double fraction = (rsq_lookup.f - rtable[itable]) * drtable[itable];
|
||||
const double table = ftable[itable] + fraction*dftable[itable];
|
||||
forcecoul = qtmp*q[j] * table;
|
||||
if (EFLAG) {
|
||||
const double table2 = etable[itable] + fraction*detable[itable];
|
||||
ecoul = qtmp*q[j] * table2;
|
||||
}
|
||||
if (factor_coul < 1.0) {
|
||||
const double table2 = ctable[itable] + fraction*dctable[itable];
|
||||
const double prefactor = qtmp*q[j] * table2;
|
||||
forcecoul -= (1.0-factor_coul)*prefactor;
|
||||
if (EFLAG) ecoul -= (1.0-factor_coul)*prefactor;
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
fpair = (forcecoul + forcelj) * r2inv;
|
||||
f[i][0] += delx*fpair;
|
||||
f[i][1] += dely*fpair;
|
||||
f[i][2] += delz*fpair;
|
||||
if (NEWTON_PAIR || j < nlocal) {
|
||||
f[j][0] -= delx*fpair;
|
||||
f[j][1] -= dely*fpair;
|
||||
f[j][2] -= delz*fpair;
|
||||
}
|
||||
if (EVFLAG) ev_tally(i,j,nlocal,NEWTON_PAIR,
|
||||
evdwl,ecoul,fpair,delx,dely,delz);
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
}
|
||||
/* ------------------------------------------------------------------------ */
|
||||
|
||||
}
|
||||
|
||||
#undef EWALD_F
|
||||
#undef EWALD_P
|
||||
#undef EWALD_A1
|
||||
#undef EWALD_A2
|
||||
#undef EWALD_A3
|
||||
#undef EWALD_A4
|
||||
#undef EWALD_A5
|
||||
#endif
|
||||
Loading…
Reference in New Issue