5548704700
- use static/const - return instead of ptr-parameter, &ref if more than one return - replace macros from header with inline functions - remove useless/old comments
487 lines
19 KiB
C++
487 lines
19 KiB
C++
#include "meam.h"
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#include "math_special.h"
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#include <algorithm>
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using namespace LAMMPS_NS;
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void
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MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int vflag_atom, double* eng_vdwl,
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double* eatom, int ntype, int* type, int* fmap, double** x, int numneigh, int* firstneigh,
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int numneigh_full, int* firstneigh_full, int fnoffset, double** f, double** vatom,
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int* errorflag)
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{
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int j, jn, k, kn, kk, m, n, p, q;
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int nv2, nv3, elti, eltj, eltk, ind;
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double xitmp, yitmp, zitmp, delij[3], rij2, rij, rij3;
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double delik[3], deljk[3], v[6], fi[3], fj[3];
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double third, sixth;
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double pp, dUdrij, dUdsij, dUdrijm[3], force, forcem;
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double r, recip, phi, phip;
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double sij;
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double a1, a1i, a1j, a2, a2i, a2j;
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double a3i, a3j;
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double shpi[3], shpj[3];
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double ai, aj, ro0i, ro0j, invrei, invrej;
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double rhoa0j, drhoa0j, rhoa0i, drhoa0i;
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double rhoa1j, drhoa1j, rhoa1i, drhoa1i;
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double rhoa2j, drhoa2j, rhoa2i, drhoa2i;
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double a3, a3a, rhoa3j, drhoa3j, rhoa3i, drhoa3i;
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double drho0dr1, drho0dr2, drho0ds1, drho0ds2;
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double drho1dr1, drho1dr2, drho1ds1, drho1ds2;
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double drho1drm1[3], drho1drm2[3];
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double drho2dr1, drho2dr2, drho2ds1, drho2ds2;
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double drho2drm1[3], drho2drm2[3];
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double drho3dr1, drho3dr2, drho3ds1, drho3ds2;
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double drho3drm1[3], drho3drm2[3];
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double dt1dr1, dt1dr2, dt1ds1, dt1ds2;
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double dt2dr1, dt2dr2, dt2ds1, dt2ds2;
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double dt3dr1, dt3dr2, dt3ds1, dt3ds2;
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double drhodr1, drhodr2, drhods1, drhods2, drhodrm1[3], drhodrm2[3];
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double arg;
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double arg1i1, arg1j1, arg1i2, arg1j2, arg1i3, arg1j3, arg3i3, arg3j3;
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double dsij1, dsij2, force1, force2;
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double t1i, t2i, t3i, t1j, t2j, t3j;
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*errorflag = 0;
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third = 1.0 / 3.0;
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sixth = 1.0 / 6.0;
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// Compute forces atom i
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elti = fmap[type[i]];
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if (elti >= 0) {
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xitmp = x[i][0];
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yitmp = x[i][1];
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zitmp = x[i][2];
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// Treat each pair
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for (jn = 0; jn < numneigh; jn++) {
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j = firstneigh[jn];
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eltj = fmap[type[j]];
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if (!iszero(scrfcn[fnoffset + jn]) && eltj >= 0) {
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sij = scrfcn[fnoffset + jn] * fcpair[fnoffset + jn];
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delij[0] = x[j][0] - xitmp;
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delij[1] = x[j][1] - yitmp;
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delij[2] = x[j][2] - zitmp;
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rij2 = delij[0] * delij[0] + delij[1] * delij[1] + delij[2] * delij[2];
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if (rij2 < this->cutforcesq) {
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rij = sqrt(rij2);
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r = rij;
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// Compute phi and phip
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ind = this->eltind[elti][eltj];
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pp = rij * this->rdrar;
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kk = (int)pp;
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kk = std::min(kk, this->nrar - 2);
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pp = pp - kk;
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pp = std::min(pp, 1.0);
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phi = ((this->phirar3[ind][kk] * pp + this->phirar2[ind][kk]) * pp + this->phirar1[ind][kk]) * pp +
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this->phirar[ind][kk];
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phip = (this->phirar6[ind][kk] * pp + this->phirar5[ind][kk]) * pp + this->phirar4[ind][kk];
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recip = 1.0 / r;
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if (eflag_either != 0) {
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if (eflag_global != 0)
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*eng_vdwl = *eng_vdwl + phi * sij;
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if (eflag_atom != 0) {
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eatom[i] = eatom[i] + 0.5 * phi * sij;
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eatom[j] = eatom[j] + 0.5 * phi * sij;
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}
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}
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// write(1,*) "force_meamf: phi: ",phi
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// write(1,*) "force_meamf: phip: ",phip
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// Compute pair densities and derivatives
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invrei = 1.0 / this->re_meam[elti][elti];
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ai = rij * invrei - 1.0;
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ro0i = this->rho0_meam[elti];
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rhoa0i = ro0i * MathSpecial::fm_exp(-this->beta0_meam[elti] * ai);
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drhoa0i = -this->beta0_meam[elti] * invrei * rhoa0i;
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rhoa1i = ro0i * MathSpecial::fm_exp(-this->beta1_meam[elti] * ai);
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drhoa1i = -this->beta1_meam[elti] * invrei * rhoa1i;
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rhoa2i = ro0i * MathSpecial::fm_exp(-this->beta2_meam[elti] * ai);
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drhoa2i = -this->beta2_meam[elti] * invrei * rhoa2i;
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rhoa3i = ro0i * MathSpecial::fm_exp(-this->beta3_meam[elti] * ai);
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drhoa3i = -this->beta3_meam[elti] * invrei * rhoa3i;
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if (elti != eltj) {
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invrej = 1.0 / this->re_meam[eltj][eltj];
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aj = rij * invrej - 1.0;
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ro0j = this->rho0_meam[eltj];
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rhoa0j = ro0j * MathSpecial::fm_exp(-this->beta0_meam[eltj] * aj);
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drhoa0j = -this->beta0_meam[eltj] * invrej * rhoa0j;
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rhoa1j = ro0j * MathSpecial::fm_exp(-this->beta1_meam[eltj] * aj);
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drhoa1j = -this->beta1_meam[eltj] * invrej * rhoa1j;
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rhoa2j = ro0j * MathSpecial::fm_exp(-this->beta2_meam[eltj] * aj);
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drhoa2j = -this->beta2_meam[eltj] * invrej * rhoa2j;
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rhoa3j = ro0j * MathSpecial::fm_exp(-this->beta3_meam[eltj] * aj);
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drhoa3j = -this->beta3_meam[eltj] * invrej * rhoa3j;
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} else {
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rhoa0j = rhoa0i;
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drhoa0j = drhoa0i;
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rhoa1j = rhoa1i;
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drhoa1j = drhoa1i;
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rhoa2j = rhoa2i;
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drhoa2j = drhoa2i;
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rhoa3j = rhoa3i;
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drhoa3j = drhoa3i;
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}
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if (this->ialloy == 1) {
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rhoa1j = rhoa1j * this->t1_meam[eltj];
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rhoa2j = rhoa2j * this->t2_meam[eltj];
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rhoa3j = rhoa3j * this->t3_meam[eltj];
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rhoa1i = rhoa1i * this->t1_meam[elti];
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rhoa2i = rhoa2i * this->t2_meam[elti];
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rhoa3i = rhoa3i * this->t3_meam[elti];
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drhoa1j = drhoa1j * this->t1_meam[eltj];
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drhoa2j = drhoa2j * this->t2_meam[eltj];
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drhoa3j = drhoa3j * this->t3_meam[eltj];
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drhoa1i = drhoa1i * this->t1_meam[elti];
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drhoa2i = drhoa2i * this->t2_meam[elti];
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drhoa3i = drhoa3i * this->t3_meam[elti];
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}
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nv2 = 0;
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nv3 = 0;
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arg1i1 = 0.0;
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arg1j1 = 0.0;
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arg1i2 = 0.0;
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arg1j2 = 0.0;
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arg1i3 = 0.0;
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arg1j3 = 0.0;
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arg3i3 = 0.0;
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arg3j3 = 0.0;
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for (n = 0; n < 3; n++) {
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for (p = n; p < 3; p++) {
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for (q = p; q < 3; q++) {
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arg = delij[n] * delij[p] * delij[q] * this->v3D[nv3];
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arg1i3 = arg1i3 + arho3[i][nv3] * arg;
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arg1j3 = arg1j3 - arho3[j][nv3] * arg;
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nv3 = nv3 + 1;
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}
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arg = delij[n] * delij[p] * this->v2D[nv2];
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arg1i2 = arg1i2 + arho2[i][nv2] * arg;
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arg1j2 = arg1j2 + arho2[j][nv2] * arg;
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nv2 = nv2 + 1;
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}
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arg1i1 = arg1i1 + arho1[i][n] * delij[n];
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arg1j1 = arg1j1 - arho1[j][n] * delij[n];
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arg3i3 = arg3i3 + arho3b[i][n] * delij[n];
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arg3j3 = arg3j3 - arho3b[j][n] * delij[n];
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}
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// rho0 terms
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drho0dr1 = drhoa0j * sij;
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drho0dr2 = drhoa0i * sij;
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// rho1 terms
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a1 = 2 * sij / rij;
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drho1dr1 = a1 * (drhoa1j - rhoa1j / rij) * arg1i1;
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drho1dr2 = a1 * (drhoa1i - rhoa1i / rij) * arg1j1;
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a1 = 2.0 * sij / rij;
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for (m = 0; m < 3; m++) {
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drho1drm1[m] = a1 * rhoa1j * arho1[i][m];
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drho1drm2[m] = -a1 * rhoa1i * arho1[j][m];
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}
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// rho2 terms
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a2 = 2 * sij / rij2;
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drho2dr1 = a2 * (drhoa2j - 2 * rhoa2j / rij) * arg1i2 - 2.0 / 3.0 * arho2b[i] * drhoa2j * sij;
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drho2dr2 = a2 * (drhoa2i - 2 * rhoa2i / rij) * arg1j2 - 2.0 / 3.0 * arho2b[j] * drhoa2i * sij;
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a2 = 4 * sij / rij2;
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for (m = 0; m < 3; m++) {
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drho2drm1[m] = 0.0;
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drho2drm2[m] = 0.0;
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for (n = 0; n < 3; n++) {
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drho2drm1[m] = drho2drm1[m] + arho2[i][this->vind2D[m][n]] * delij[n];
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drho2drm2[m] = drho2drm2[m] - arho2[j][this->vind2D[m][n]] * delij[n];
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}
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drho2drm1[m] = a2 * rhoa2j * drho2drm1[m];
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drho2drm2[m] = -a2 * rhoa2i * drho2drm2[m];
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}
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// rho3 terms
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rij3 = rij * rij2;
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a3 = 2 * sij / rij3;
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a3a = 6.0 / 5.0 * sij / rij;
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drho3dr1 = a3 * (drhoa3j - 3 * rhoa3j / rij) * arg1i3 - a3a * (drhoa3j - rhoa3j / rij) * arg3i3;
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drho3dr2 = a3 * (drhoa3i - 3 * rhoa3i / rij) * arg1j3 - a3a * (drhoa3i - rhoa3i / rij) * arg3j3;
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a3 = 6 * sij / rij3;
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a3a = 6 * sij / (5 * rij);
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for (m = 0; m < 3; m++) {
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drho3drm1[m] = 0.0;
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drho3drm2[m] = 0.0;
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nv2 = 0;
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for (n = 0; n < 3; n++) {
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for (p = n; p < 3; p++) {
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arg = delij[n] * delij[p] * this->v2D[nv2];
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drho3drm1[m] = drho3drm1[m] + arho3[i][this->vind3D[m][n][p]] * arg;
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drho3drm2[m] = drho3drm2[m] + arho3[j][this->vind3D[m][n][p]] * arg;
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nv2 = nv2 + 1;
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}
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}
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drho3drm1[m] = (a3 * drho3drm1[m] - a3a * arho3b[i][m]) * rhoa3j;
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drho3drm2[m] = (-a3 * drho3drm2[m] + a3a * arho3b[j][m]) * rhoa3i;
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}
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// Compute derivatives of weighting functions t wrt rij
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t1i = t_ave[i][0];
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t2i = t_ave[i][1];
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t3i = t_ave[i][2];
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t1j = t_ave[j][0];
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t2j = t_ave[j][1];
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t3j = t_ave[j][2];
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if (this->ialloy == 1) {
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a1i = 0.0;
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a1j = 0.0;
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a2i = 0.0;
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a2j = 0.0;
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a3i = 0.0;
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a3j = 0.0;
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if (!iszero(tsq_ave[i][0]))
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a1i = drhoa0j * sij / tsq_ave[i][0];
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if (!iszero(tsq_ave[j][0]))
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a1j = drhoa0i * sij / tsq_ave[j][0];
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if (!iszero(tsq_ave[i][1]))
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a2i = drhoa0j * sij / tsq_ave[i][1];
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if (!iszero(tsq_ave[j][1]))
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a2j = drhoa0i * sij / tsq_ave[j][1];
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if (!iszero(tsq_ave[i][2]))
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a3i = drhoa0j * sij / tsq_ave[i][2];
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if (!iszero(tsq_ave[j][2]))
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a3j = drhoa0i * sij / tsq_ave[j][2];
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dt1dr1 = a1i * (this->t1_meam[eltj] - t1i * pow(this->t1_meam[eltj], 2));
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dt1dr2 = a1j * (this->t1_meam[elti] - t1j * pow(this->t1_meam[elti], 2));
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dt2dr1 = a2i * (this->t2_meam[eltj] - t2i * pow(this->t2_meam[eltj], 2));
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dt2dr2 = a2j * (this->t2_meam[elti] - t2j * pow(this->t2_meam[elti], 2));
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dt3dr1 = a3i * (this->t3_meam[eltj] - t3i * pow(this->t3_meam[eltj], 2));
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dt3dr2 = a3j * (this->t3_meam[elti] - t3j * pow(this->t3_meam[elti], 2));
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} else if (this->ialloy == 2) {
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dt1dr1 = 0.0;
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dt1dr2 = 0.0;
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dt2dr1 = 0.0;
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dt2dr2 = 0.0;
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dt3dr1 = 0.0;
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dt3dr2 = 0.0;
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} else {
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ai = 0.0;
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if (!iszero(rho0[i]))
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ai = drhoa0j * sij / rho0[i];
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aj = 0.0;
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if (!iszero(rho0[j]))
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aj = drhoa0i * sij / rho0[j];
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dt1dr1 = ai * (this->t1_meam[eltj] - t1i);
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dt1dr2 = aj * (this->t1_meam[elti] - t1j);
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dt2dr1 = ai * (this->t2_meam[eltj] - t2i);
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dt2dr2 = aj * (this->t2_meam[elti] - t2j);
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dt3dr1 = ai * (this->t3_meam[eltj] - t3i);
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dt3dr2 = aj * (this->t3_meam[elti] - t3j);
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}
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// Compute derivatives of total density wrt rij, sij and rij(3)
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get_shpfcn(this->lattce_meam[elti][elti], shpi);
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get_shpfcn(this->lattce_meam[eltj][eltj], shpj);
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drhodr1 = dgamma1[i] * drho0dr1 +
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dgamma2[i] * (dt1dr1 * rho1[i] + t1i * drho1dr1 + dt2dr1 * rho2[i] + t2i * drho2dr1 +
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dt3dr1 * rho3[i] + t3i * drho3dr1) -
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dgamma3[i] * (shpi[0] * dt1dr1 + shpi[1] * dt2dr1 + shpi[2] * dt3dr1);
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drhodr2 = dgamma1[j] * drho0dr2 +
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dgamma2[j] * (dt1dr2 * rho1[j] + t1j * drho1dr2 + dt2dr2 * rho2[j] + t2j * drho2dr2 +
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dt3dr2 * rho3[j] + t3j * drho3dr2) -
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dgamma3[j] * (shpj[0] * dt1dr2 + shpj[1] * dt2dr2 + shpj[2] * dt3dr2);
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for (m = 0; m < 3; m++) {
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drhodrm1[m] = 0.0;
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drhodrm2[m] = 0.0;
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drhodrm1[m] = dgamma2[i] * (t1i * drho1drm1[m] + t2i * drho2drm1[m] + t3i * drho3drm1[m]);
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drhodrm2[m] = dgamma2[j] * (t1j * drho1drm2[m] + t2j * drho2drm2[m] + t3j * drho3drm2[m]);
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}
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// Compute derivatives wrt sij, but only if necessary
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if (!iszero(dscrfcn[fnoffset + jn])) {
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drho0ds1 = rhoa0j;
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drho0ds2 = rhoa0i;
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a1 = 2.0 / rij;
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drho1ds1 = a1 * rhoa1j * arg1i1;
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drho1ds2 = a1 * rhoa1i * arg1j1;
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a2 = 2.0 / rij2;
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drho2ds1 = a2 * rhoa2j * arg1i2 - 2.0 / 3.0 * arho2b[i] * rhoa2j;
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drho2ds2 = a2 * rhoa2i * arg1j2 - 2.0 / 3.0 * arho2b[j] * rhoa2i;
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a3 = 2.0 / rij3;
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a3a = 6.0 / (5.0 * rij);
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drho3ds1 = a3 * rhoa3j * arg1i3 - a3a * rhoa3j * arg3i3;
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drho3ds2 = a3 * rhoa3i * arg1j3 - a3a * rhoa3i * arg3j3;
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if (this->ialloy == 1) {
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a1i = 0.0;
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a1j = 0.0;
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a2i = 0.0;
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a2j = 0.0;
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a3i = 0.0;
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a3j = 0.0;
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if (!iszero(tsq_ave[i][0]))
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a1i = rhoa0j / tsq_ave[i][0];
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if (!iszero(tsq_ave[j][0]))
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a1j = rhoa0i / tsq_ave[j][0];
|
|
if (!iszero(tsq_ave[i][1]))
|
|
a2i = rhoa0j / tsq_ave[i][1];
|
|
if (!iszero(tsq_ave[j][1]))
|
|
a2j = rhoa0i / tsq_ave[j][1];
|
|
if (!iszero(tsq_ave[i][2]))
|
|
a3i = rhoa0j / tsq_ave[i][2];
|
|
if (!iszero(tsq_ave[j][2]))
|
|
a3j = rhoa0i / tsq_ave[j][2];
|
|
|
|
dt1ds1 = a1i * (this->t1_meam[eltj] - t1i * pow(this->t1_meam[eltj], 2));
|
|
dt1ds2 = a1j * (this->t1_meam[elti] - t1j * pow(this->t1_meam[elti], 2));
|
|
dt2ds1 = a2i * (this->t2_meam[eltj] - t2i * pow(this->t2_meam[eltj], 2));
|
|
dt2ds2 = a2j * (this->t2_meam[elti] - t2j * pow(this->t2_meam[elti], 2));
|
|
dt3ds1 = a3i * (this->t3_meam[eltj] - t3i * pow(this->t3_meam[eltj], 2));
|
|
dt3ds2 = a3j * (this->t3_meam[elti] - t3j * pow(this->t3_meam[elti], 2));
|
|
|
|
} else if (this->ialloy == 2) {
|
|
|
|
dt1ds1 = 0.0;
|
|
dt1ds2 = 0.0;
|
|
dt2ds1 = 0.0;
|
|
dt2ds2 = 0.0;
|
|
dt3ds1 = 0.0;
|
|
dt3ds2 = 0.0;
|
|
|
|
} else {
|
|
|
|
ai = 0.0;
|
|
if (!iszero(rho0[i]))
|
|
ai = rhoa0j / rho0[i];
|
|
aj = 0.0;
|
|
if (!iszero(rho0[j]))
|
|
aj = rhoa0i / rho0[j];
|
|
|
|
dt1ds1 = ai * (this->t1_meam[eltj] - t1i);
|
|
dt1ds2 = aj * (this->t1_meam[elti] - t1j);
|
|
dt2ds1 = ai * (this->t2_meam[eltj] - t2i);
|
|
dt2ds2 = aj * (this->t2_meam[elti] - t2j);
|
|
dt3ds1 = ai * (this->t3_meam[eltj] - t3i);
|
|
dt3ds2 = aj * (this->t3_meam[elti] - t3j);
|
|
}
|
|
|
|
drhods1 = dgamma1[i] * drho0ds1 +
|
|
dgamma2[i] * (dt1ds1 * rho1[i] + t1i * drho1ds1 + dt2ds1 * rho2[i] + t2i * drho2ds1 +
|
|
dt3ds1 * rho3[i] + t3i * drho3ds1) -
|
|
dgamma3[i] * (shpi[0] * dt1ds1 + shpi[1] * dt2ds1 + shpi[2] * dt3ds1);
|
|
drhods2 = dgamma1[j] * drho0ds2 +
|
|
dgamma2[j] * (dt1ds2 * rho1[j] + t1j * drho1ds2 + dt2ds2 * rho2[j] + t2j * drho2ds2 +
|
|
dt3ds2 * rho3[j] + t3j * drho3ds2) -
|
|
dgamma3[j] * (shpj[0] * dt1ds2 + shpj[1] * dt2ds2 + shpj[2] * dt3ds2);
|
|
}
|
|
|
|
// Compute derivatives of energy wrt rij, sij and rij[3]
|
|
dUdrij = phip * sij + frhop[i] * drhodr1 + frhop[j] * drhodr2;
|
|
dUdsij = 0.0;
|
|
if (!iszero(dscrfcn[fnoffset + jn])) {
|
|
dUdsij = phi + frhop[i] * drhods1 + frhop[j] * drhods2;
|
|
}
|
|
for (m = 0; m < 3; m++) {
|
|
dUdrijm[m] = frhop[i] * drhodrm1[m] + frhop[j] * drhodrm2[m];
|
|
}
|
|
|
|
// Add the part of the force due to dUdrij and dUdsij
|
|
|
|
force = dUdrij * recip + dUdsij * dscrfcn[fnoffset + jn];
|
|
for (m = 0; m < 3; m++) {
|
|
forcem = delij[m] * force + dUdrijm[m];
|
|
f[i][m] = f[i][m] + forcem;
|
|
f[j][m] = f[j][m] - forcem;
|
|
}
|
|
|
|
// Tabulate per-atom virial as symmetrized stress tensor
|
|
|
|
if (vflag_atom != 0) {
|
|
fi[0] = delij[0] * force + dUdrijm[0];
|
|
fi[1] = delij[1] * force + dUdrijm[1];
|
|
fi[2] = delij[2] * force + dUdrijm[2];
|
|
v[0] = -0.5 * (delij[0] * fi[0]);
|
|
v[1] = -0.5 * (delij[1] * fi[1]);
|
|
v[2] = -0.5 * (delij[2] * fi[2]);
|
|
v[3] = -0.25 * (delij[0] * fi[1] + delij[1] * fi[0]);
|
|
v[4] = -0.25 * (delij[0] * fi[2] + delij[2] * fi[0]);
|
|
v[5] = -0.25 * (delij[1] * fi[2] + delij[2] * fi[1]);
|
|
|
|
for (m = 0; m < 6; m++) {
|
|
vatom[i][m] = vatom[i][m] + v[m];
|
|
vatom[j][m] = vatom[j][m] + v[m];
|
|
}
|
|
}
|
|
|
|
// Now compute forces on other atoms k due to change in sij
|
|
|
|
if (iszero(sij) || iszero(sij - 1.0))
|
|
continue; //: cont jn loop
|
|
for (kn = 0; kn < numneigh_full; kn++) {
|
|
k = firstneigh_full[kn];
|
|
eltk = fmap[type[k]];
|
|
if (k != j && eltk >= 0) {
|
|
dsij(i, j, k, jn, numneigh, rij2, &dsij1, &dsij2, ntype, type, fmap, x, &scrfcn[fnoffset],
|
|
&fcpair[fnoffset]);
|
|
if (!iszero(dsij1) || !iszero(dsij2)) {
|
|
force1 = dUdsij * dsij1;
|
|
force2 = dUdsij * dsij2;
|
|
for (m = 0; m < 3; m++) {
|
|
delik[m] = x[k][m] - x[i][m];
|
|
deljk[m] = x[k][m] - x[j][m];
|
|
}
|
|
for (m = 0; m < 3; m++) {
|
|
f[i][m] = f[i][m] + force1 * delik[m];
|
|
f[j][m] = f[j][m] + force2 * deljk[m];
|
|
f[k][m] = f[k][m] - force1 * delik[m] - force2 * deljk[m];
|
|
}
|
|
|
|
// Tabulate per-atom virial as symmetrized stress tensor
|
|
|
|
if (vflag_atom != 0) {
|
|
fi[0] = force1 * delik[0];
|
|
fi[1] = force1 * delik[1];
|
|
fi[2] = force1 * delik[2];
|
|
fj[0] = force2 * deljk[0];
|
|
fj[1] = force2 * deljk[1];
|
|
fj[2] = force2 * deljk[2];
|
|
v[0] = -third * (delik[0] * fi[0] + deljk[0] * fj[0]);
|
|
v[1] = -third * (delik[1] * fi[1] + deljk[1] * fj[1]);
|
|
v[2] = -third * (delik[2] * fi[2] + deljk[2] * fj[2]);
|
|
v[3] = -sixth * (delik[0] * fi[1] + deljk[0] * fj[1] + delik[1] * fi[0] + deljk[1] * fj[0]);
|
|
v[4] = -sixth * (delik[0] * fi[2] + deljk[0] * fj[2] + delik[2] * fi[0] + deljk[2] * fj[0]);
|
|
v[5] = -sixth * (delik[1] * fi[2] + deljk[1] * fj[2] + delik[2] * fi[1] + deljk[2] * fj[1]);
|
|
|
|
for (m = 0; m < 6; m++) {
|
|
vatom[i][m] = vatom[i][m] + v[m];
|
|
vatom[j][m] = vatom[j][m] + v[m];
|
|
vatom[k][m] = vatom[k][m] + v[m];
|
|
}
|
|
}
|
|
}
|
|
}
|
|
// end of k loop
|
|
}
|
|
}
|
|
}
|
|
// end of j loop
|
|
}
|
|
|
|
// else if elti<0, this is not a meam atom
|
|
}
|
|
}
|