c Extern "C" declaration has the form: c c void meam_force_(int *, int *, int *, double *, int *, int *, int *, double *, c int *, int *, int *, int *, double *, double *, c double *, double *, double *, double *, double *, double *, c double *, double *, double *, double *, double *, double *, c double *, double *, double *, double *, double *, double *, int *); c c Call from pair_meam.cpp has the form: c c meam_force_(&i,&nmax,&eflag_either,&eflag_global,&eflag_atom,&vflag_atom, c &eng_vdwl,eatom,&ntype,type,fmap,&x[0][0], c &numneigh[i],firstneigh[i],&numneigh_full[i],firstneigh_full[i], c &scrfcn[offset],&dscrfcn[offset],&fcpair[offset], c dgamma1,dgamma2,dgamma3,rho0,rho1,rho2,rho3,frhop, c &arho1[0][0],&arho2[0][0],arho2b,&arho3[0][0],&arho3b[0][0], c &t_ave[0][0],&tsq_ave[0][0],&f[0][0],&vatom[0][0],&errorflag); c subroutine meam_force(i, nmax, $ eflag_either, eflag_global, eflag_atom, vflag_atom, $ eng_vdwl, eatom, ntype, type, fmap, x, $ numneigh, firstneigh, numneigh_full, firstneigh_full, $ scrfcn, dscrfcn, fcpair, $ dGamma1, dGamma2, dGamma3, rho0, rho1, rho2, rho3, fp, $ Arho1, Arho2, Arho2b, Arho3, Arho3b, t_ave, tsq_ave, f, $ vatom, errorflag) use meam_data implicit none integer eflag_either, eflag_global, eflag_atom, vflag_atom integer nmax, ntype, type, fmap real*8 eng_vdwl, eatom, x integer numneigh, firstneigh, numneigh_full, firstneigh_full real*8 scrfcn, dscrfcn, fcpair real*8 dGamma1, dGamma2, dGamma3 real*8 rho0, rho1, rho2, rho3, fp real*8 Arho1, Arho2, Arho2b real*8 Arho3, Arho3b real*8 t_ave, tsq_ave, f, vatom integer errorflag dimension eatom(nmax) dimension type(nmax), fmap(ntype) dimension x(3,nmax) dimension firstneigh(numneigh), firstneigh_full(numneigh_full) dimension scrfcn(numneigh), dscrfcn(numneigh), fcpair(numneigh) dimension dGamma1(nmax), dGamma2(nmax), dGamma3(nmax) dimension rho0(nmax), rho1(nmax), rho2(nmax), rho3(nmax), fp(nmax) dimension Arho1(3,nmax), Arho2(6,nmax), Arho2b(nmax) dimension Arho3(10,nmax), Arho3b(3,nmax) dimension t_ave(3,nmax), tsq_ave(3,nmax), f(3,nmax), vatom(6,nmax) integer i,j,jn,k,kn,kk,m,n,p,q integer nv2,nv3,elti,eltj,eltk,ind real*8 xitmp,yitmp,zitmp,delij(3),delref(3),rij2,rij,rij3 real*8 delik(3),deljk(3),v(6),fi(3),fj(3) real*8 Eu,astar,astarp,third,sixth real*8 pp,phiforce,dUdrij,dUdsij,dUdrijm(3),force,forcem real*8 B,r,recip,phi,phip,rhop,a real*8 sij,fcij,dfcij,ds(3) real*8 a0,a1,a1i,a1j,a2,a2i,a2j real*8 a3i,a3j,a3i1,a3i2,a3j1,a3j2 real*8 G,dG,Gbar,dGbar,gam,shpi(3),shpj(3),Z,denom real*8 ai,aj,ro0i,ro0j,invrei,invrej real*8 b0,rhoa0j,drhoa0j,rhoa0i,drhoa0i real*8 b1,rhoa1j,drhoa1j,rhoa1i,drhoa1i real*8 b2,rhoa2j,drhoa2j,rhoa2i,drhoa2i real*8 a3,a3a,b3,rhoa3j,drhoa3j,rhoa3i,drhoa3i real*8 drho0dr1,drho0dr2,drho0ds1,drho0ds2 real*8 drho1dr1,drho1dr2,drho1ds1,drho1ds2 real*8 drho1drm1(3),drho1drm2(3) real*8 drho2dr1,drho2dr2,drho2ds1,drho2ds2 real*8 drho2drm1(3),drho2drm2(3) real*8 drho3dr1,drho3dr2,drho3ds1,drho3ds2 real*8 drho3drm1(3),drho3drm2(3) real*8 dt1dr1,dt1dr2,dt1ds1,dt1ds2 real*8 dt2dr1,dt2dr2,dt2ds1,dt2ds2 real*8 dt3dr1,dt3dr2,dt3ds1,dt3ds2 real*8 drhodr1,drhodr2,drhods1,drhods2,drhodrm1(3),drhodrm2(3) real*8 arg,arg1,arg2 real*8 arg1i1,arg1j1,arg1i2,arg1j2,arg2i2,arg2j2 real*8 arg1i3,arg1j3,arg2i3,arg2j3,arg3i3,arg3j3 real*8 dsij1,dsij2,force1,force2 real*8 t1i,t2i,t3i,t1j,t2j,t3j errorflag = 0 third = 1.0/3.0 sixth = 1.0/6.0 c Compute forces atom i elti = fmap(type(i)) if (elti.gt.0) then xitmp = x(1,i) yitmp = x(2,i) zitmp = x(3,i) c Treat each pair do jn = 1,numneigh j = firstneigh(jn) eltj = fmap(type(j)) if (scrfcn(jn).ne.0.d0.and.eltj.gt.0) then sij = scrfcn(jn)*fcpair(jn) delij(1) = x(1,j) - xitmp delij(2) = x(2,j) - yitmp delij(3) = x(3,j) - zitmp rij2 = delij(1)*delij(1) + delij(2)*delij(2) $ + delij(3)*delij(3) if (rij2.lt.cutforcesq) then rij = sqrt(rij2) r = rij c Compute phi and phip ind = eltind(elti,eltj) pp = rij*rdrar + 1.0D0 kk = pp kk = min(kk,nrar-1) pp = pp - kk pp = min(pp,1.0D0) phi = ((phirar3(kk,ind)*pp + phirar2(kk,ind))*pp $ + phirar1(kk,ind))*pp + phirar(kk,ind) phip = (phirar6(kk,ind)*pp + phirar5(kk,ind))*pp $ + phirar4(kk,ind) recip = 1.0d0/r if (eflag_either.ne.0) then if (eflag_global.ne.0) eng_vdwl = eng_vdwl + phi*sij if (eflag_atom.ne.0) then eatom(i) = eatom(i) + 0.5*phi*sij eatom(j) = eatom(j) + 0.5*phi*sij endif endif c write(1,*) "force_meamf: phi: ",phi c write(1,*) "force_meamf: phip: ",phip c Compute pair densities and derivatives invrei = 1.d0/re_meam(elti,elti) ai = rij*invrei - 1.d0 ro0i = rho0_meam(elti) rhoa0i = ro0i*fm_exp(-beta0_meam(elti)*ai) drhoa0i = -beta0_meam(elti)*invrei*rhoa0i rhoa1i = ro0i*fm_exp(-beta1_meam(elti)*ai) drhoa1i = -beta1_meam(elti)*invrei*rhoa1i rhoa2i = ro0i*fm_exp(-beta2_meam(elti)*ai) drhoa2i = -beta2_meam(elti)*invrei*rhoa2i rhoa3i = ro0i*fm_exp(-beta3_meam(elti)*ai) drhoa3i = -beta3_meam(elti)*invrei*rhoa3i if (elti.ne.eltj) then invrej = 1.d0/re_meam(eltj,eltj) aj = rij*invrej - 1.d0 ro0j = rho0_meam(eltj) rhoa0j = ro0j*fm_exp(-beta0_meam(eltj)*aj) drhoa0j = -beta0_meam(eltj)*invrej*rhoa0j rhoa1j = ro0j*fm_exp(-beta1_meam(eltj)*aj) drhoa1j = -beta1_meam(eltj)*invrej*rhoa1j rhoa2j = ro0j*fm_exp(-beta2_meam(eltj)*aj) drhoa2j = -beta2_meam(eltj)*invrej*rhoa2j rhoa3j = ro0j*fm_exp(-beta3_meam(eltj)*aj) drhoa3j = -beta3_meam(eltj)*invrej*rhoa3j else rhoa0j = rhoa0i drhoa0j = drhoa0i rhoa1j = rhoa1i drhoa1j = drhoa1i rhoa2j = rhoa2i drhoa2j = drhoa2i rhoa3j = rhoa3i drhoa3j = drhoa3i endif if (ialloy.eq.1) then rhoa1j = rhoa1j * t1_meam(eltj) rhoa2j = rhoa2j * t2_meam(eltj) rhoa3j = rhoa3j * t3_meam(eltj) rhoa1i = rhoa1i * t1_meam(elti) rhoa2i = rhoa2i * t2_meam(elti) rhoa3i = rhoa3i * t3_meam(elti) drhoa1j = drhoa1j * t1_meam(eltj) drhoa2j = drhoa2j * t2_meam(eltj) drhoa3j = drhoa3j * t3_meam(eltj) drhoa1i = drhoa1i * t1_meam(elti) drhoa2i = drhoa2i * t2_meam(elti) drhoa3i = drhoa3i * t3_meam(elti) endif nv2 = 1 nv3 = 1 arg1i1 = 0.d0 arg1j1 = 0.d0 arg1i2 = 0.d0 arg1j2 = 0.d0 arg1i3 = 0.d0 arg1j3 = 0.d0 arg3i3 = 0.d0 arg3j3 = 0.d0 do n = 1,3 do p = n,3 do q = p,3 arg = delij(n)*delij(p)*delij(q)*v3D(nv3) arg1i3 = arg1i3 + Arho3(nv3,i)*arg arg1j3 = arg1j3 - Arho3(nv3,j)*arg nv3 = nv3+1 enddo arg = delij(n)*delij(p)*v2D(nv2) arg1i2 = arg1i2 + Arho2(nv2,i)*arg arg1j2 = arg1j2 + Arho2(nv2,j)*arg nv2 = nv2+1 enddo arg1i1 = arg1i1 + Arho1(n,i)*delij(n) arg1j1 = arg1j1 - Arho1(n,j)*delij(n) arg3i3 = arg3i3 + Arho3b(n,i)*delij(n) arg3j3 = arg3j3 - Arho3b(n,j)*delij(n) enddo c rho0 terms drho0dr1 = drhoa0j * sij drho0dr2 = drhoa0i * sij c rho1 terms a1 = 2*sij/rij drho1dr1 = a1*(drhoa1j-rhoa1j/rij)*arg1i1 drho1dr2 = a1*(drhoa1i-rhoa1i/rij)*arg1j1 a1 = 2.d0*sij/rij do m = 1,3 drho1drm1(m) = a1*rhoa1j*Arho1(m,i) drho1drm2(m) = -a1*rhoa1i*Arho1(m,j) enddo c rho2 terms a2 = 2*sij/rij2 drho2dr1 = a2*(drhoa2j - 2*rhoa2j/rij)*arg1i2 $ - 2.d0/3.d0*Arho2b(i)*drhoa2j*sij drho2dr2 = a2*(drhoa2i - 2*rhoa2i/rij)*arg1j2 $ - 2.d0/3.d0*Arho2b(j)*drhoa2i*sij a2 = 4*sij/rij2 do m = 1,3 drho2drm1(m) = 0.d0 drho2drm2(m) = 0.d0 do n = 1,3 drho2drm1(m) = drho2drm1(m) $ + Arho2(vind2D(m,n),i)*delij(n) drho2drm2(m) = drho2drm2(m) $ - Arho2(vind2D(m,n),j)*delij(n) enddo drho2drm1(m) = a2*rhoa2j*drho2drm1(m) drho2drm2(m) = -a2*rhoa2i*drho2drm2(m) enddo c rho3 terms rij3 = rij*rij2 a3 = 2*sij/rij3 a3a = 6.d0/5.d0*sij/rij drho3dr1 = a3*(drhoa3j - 3*rhoa3j/rij)*arg1i3 $ - a3a*(drhoa3j - rhoa3j/rij)*arg3i3 drho3dr2 = a3*(drhoa3i - 3*rhoa3i/rij)*arg1j3 $ - a3a*(drhoa3i - rhoa3i/rij)*arg3j3 a3 = 6*sij/rij3 a3a = 6*sij/(5*rij) do m = 1,3 drho3drm1(m) = 0.d0 drho3drm2(m) = 0.d0 nv2 = 1 do n = 1,3 do p = n,3 arg = delij(n)*delij(p)*v2D(nv2) drho3drm1(m) = drho3drm1(m) $ + Arho3(vind3D(m,n,p),i)*arg drho3drm2(m) = drho3drm2(m) $ + Arho3(vind3D(m,n,p),j)*arg nv2 = nv2 + 1 enddo enddo drho3drm1(m) = (a3*drho3drm1(m) - a3a*Arho3b(m,i)) $ *rhoa3j drho3drm2(m) = (-a3*drho3drm2(m) + a3a*Arho3b(m,j)) $ *rhoa3i enddo c Compute derivatives of weighting functions t wrt rij t1i = t_ave(1,i) t2i = t_ave(2,i) t3i = t_ave(3,i) t1j = t_ave(1,j) t2j = t_ave(2,j) t3j = t_ave(3,j) if (ialloy.eq.1) then a1i = 0.d0 a1j = 0.d0 a2i = 0.d0 a2j = 0.d0 a3i = 0.d0 a3j = 0.d0 if ( tsq_ave(1,i) .ne. 0.d0 ) then a1i = drhoa0j*sij/tsq_ave(1,i) endif if ( tsq_ave(1,j) .ne. 0.d0 ) then a1j = drhoa0i*sij/tsq_ave(1,j) endif if ( tsq_ave(2,i) .ne. 0.d0 ) then a2i = drhoa0j*sij/tsq_ave(2,i) endif if ( tsq_ave(2,j) .ne. 0.d0 ) then a2j = drhoa0i*sij/tsq_ave(2,j) endif if ( tsq_ave(3,i) .ne. 0.d0 ) then a3i = drhoa0j*sij/tsq_ave(3,i) endif if ( tsq_ave(3,j) .ne. 0.d0 ) then a3j = drhoa0i*sij/tsq_ave(3,j) endif dt1dr1 = a1i*(t1_meam(eltj)-t1i*t1_meam(eltj)**2) dt1dr2 = a1j*(t1_meam(elti)-t1j*t1_meam(elti)**2) dt2dr1 = a2i*(t2_meam(eltj)-t2i*t2_meam(eltj)**2) dt2dr2 = a2j*(t2_meam(elti)-t2j*t2_meam(elti)**2) dt3dr1 = a3i*(t3_meam(eltj)-t3i*t3_meam(eltj)**2) dt3dr2 = a3j*(t3_meam(elti)-t3j*t3_meam(elti)**2) else if (ialloy.eq.2) then dt1dr1 = 0.d0 dt1dr2 = 0.d0 dt2dr1 = 0.d0 dt2dr2 = 0.d0 dt3dr1 = 0.d0 dt3dr2 = 0.d0 else ai = 0.d0 if( rho0(i) .ne. 0.d0 ) then ai = drhoa0j*sij/rho0(i) end if aj = 0.d0 if( rho0(j) .ne. 0.d0 ) then aj = drhoa0i*sij/rho0(j) end if dt1dr1 = ai*(t1_meam(eltj)-t1i) dt1dr2 = aj*(t1_meam(elti)-t1j) dt2dr1 = ai*(t2_meam(eltj)-t2i) dt2dr2 = aj*(t2_meam(elti)-t2j) dt3dr1 = ai*(t3_meam(eltj)-t3i) dt3dr2 = aj*(t3_meam(elti)-t3j) endif c Compute derivatives of total density wrt rij, sij and rij(3) call get_shpfcn(shpi,lattce_meam(elti,elti)) call get_shpfcn(shpj,lattce_meam(eltj,eltj)) drhodr1 = dGamma1(i)*drho0dr1 $ + dGamma2(i)* $ (dt1dr1*rho1(i)+t1i*drho1dr1 $ + dt2dr1*rho2(i)+t2i*drho2dr1 $ + dt3dr1*rho3(i)+t3i*drho3dr1) $ - dGamma3(i)* $ (shpi(1)*dt1dr1+shpi(2)*dt2dr1+shpi(3)*dt3dr1) drhodr2 = dGamma1(j)*drho0dr2 $ + dGamma2(j)* $ (dt1dr2*rho1(j)+t1j*drho1dr2 $ + dt2dr2*rho2(j)+t2j*drho2dr2 $ + dt3dr2*rho3(j)+t3j*drho3dr2) $ - dGamma3(j)* $ (shpj(1)*dt1dr2+shpj(2)*dt2dr2+shpj(3)*dt3dr2) do m = 1,3 drhodrm1(m) = 0.d0 drhodrm2(m) = 0.d0 drhodrm1(m) = dGamma2(i)* $ (t1i*drho1drm1(m) $ + t2i*drho2drm1(m) $ + t3i*drho3drm1(m)) drhodrm2(m) = dGamma2(j)* $ (t1j*drho1drm2(m) $ + t2j*drho2drm2(m) $ + t3j*drho3drm2(m)) enddo c Compute derivatives wrt sij, but only if necessary if (dscrfcn(jn).ne.0.d0) then drho0ds1 = rhoa0j drho0ds2 = rhoa0i a1 = 2.d0/rij drho1ds1 = a1*rhoa1j*arg1i1 drho1ds2 = a1*rhoa1i*arg1j1 a2 = 2.d0/rij2 drho2ds1 = a2*rhoa2j*arg1i2 $ - 2.d0/3.d0*Arho2b(i)*rhoa2j drho2ds2 = a2*rhoa2i*arg1j2 $ - 2.d0/3.d0*Arho2b(j)*rhoa2i a3 = 2.d0/rij3 a3a = 6.d0/(5.d0*rij) drho3ds1 = a3*rhoa3j*arg1i3 - a3a*rhoa3j*arg3i3 drho3ds2 = a3*rhoa3i*arg1j3 - a3a*rhoa3i*arg3j3 if (ialloy.eq.1) then a1i = 0.d0 a1j = 0.d0 a2i = 0.d0 a2j = 0.d0 a3i = 0.d0 a3j = 0.d0 if ( tsq_ave(1,i) .ne. 0.d0 ) then a1i = rhoa0j/tsq_ave(1,i) endif if ( tsq_ave(1,j) .ne. 0.d0 ) then a1j = rhoa0i/tsq_ave(1,j) endif if ( tsq_ave(2,i) .ne. 0.d0 ) then a2i = rhoa0j/tsq_ave(2,i) endif if ( tsq_ave(2,j) .ne. 0.d0 ) then a2j = rhoa0i/tsq_ave(2,j) endif if ( tsq_ave(3,i) .ne. 0.d0 ) then a3i = rhoa0j/tsq_ave(3,i) endif if ( tsq_ave(3,j) .ne. 0.d0 ) then a3j = rhoa0i/tsq_ave(3,j) endif dt1ds1 = a1i*(t1_meam(eltj)-t1i*t1_meam(eltj)**2) dt1ds2 = a1j*(t1_meam(elti)-t1j*t1_meam(elti)**2) dt2ds1 = a2i*(t2_meam(eltj)-t2i*t2_meam(eltj)**2) dt2ds2 = a2j*(t2_meam(elti)-t2j*t2_meam(elti)**2) dt3ds1 = a3i*(t3_meam(eltj)-t3i*t3_meam(eltj)**2) dt3ds2 = a3j*(t3_meam(elti)-t3j*t3_meam(elti)**2) else if (ialloy.eq.2) then dt1ds1 = 0.d0 dt1ds2 = 0.d0 dt2ds1 = 0.d0 dt2ds2 = 0.d0 dt3ds1 = 0.d0 dt3ds2 = 0.d0 else ai = 0.d0 if( rho0(i) .ne. 0.d0 ) then ai = rhoa0j/rho0(i) end if aj = 0.d0 if( rho0(j) .ne. 0.d0 ) then aj = rhoa0i/rho0(j) end if dt1ds1 = ai*(t1_meam(eltj)-t1i) dt1ds2 = aj*(t1_meam(elti)-t1j) dt2ds1 = ai*(t2_meam(eltj)-t2i) dt2ds2 = aj*(t2_meam(elti)-t2j) dt3ds1 = ai*(t3_meam(eltj)-t3i) dt3ds2 = aj*(t3_meam(elti)-t3j) endif drhods1 = dGamma1(i)*drho0ds1 $ + dGamma2(i)* $ (dt1ds1*rho1(i)+t1i*drho1ds1 $ + dt2ds1*rho2(i)+t2i*drho2ds1 $ + dt3ds1*rho3(i)+t3i*drho3ds1) $ - dGamma3(i)* $ (shpi(1)*dt1ds1+shpi(2)*dt2ds1+shpi(3)*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(1)*dt1ds2+shpj(2)*dt2ds2+shpj(3)*dt3ds2) endif c Compute derivatives of energy wrt rij, sij and rij(3) dUdrij = phip*sij $ + fp(i)*drhodr1 + fp(j)*drhodr2 dUdsij = 0.d0 if (dscrfcn(jn).ne.0.d0) then dUdsij = phi $ + fp(i)*drhods1 + fp(j)*drhods2 endif do m = 1,3 dUdrijm(m) = fp(i)*drhodrm1(m) + fp(j)*drhodrm2(m) enddo c Add the part of the force due to dUdrij and dUdsij force = dUdrij*recip + dUdsij*dscrfcn(jn) do m = 1,3 forcem = delij(m)*force + dUdrijm(m) f(m,i) = f(m,i) + forcem f(m,j) = f(m,j) - forcem enddo c Tabulate per-atom virial as symmetrized stress tensor if (vflag_atom.ne.0) then fi(1) = delij(1)*force + dUdrijm(1) fi(2) = delij(2)*force + dUdrijm(2) fi(3) = delij(3)*force + dUdrijm(3) v(1) = -0.5 * (delij(1) * fi(1)) v(2) = -0.5 * (delij(2) * fi(2)) v(3) = -0.5 * (delij(3) * fi(3)) v(4) = -0.25 * (delij(1)*fi(2) + delij(2)*fi(1)) v(5) = -0.25 * (delij(1)*fi(3) + delij(3)*fi(1)) v(6) = -0.25 * (delij(2)*fi(3) + delij(3)*fi(2)) vatom(1,i) = vatom(1,i) + v(1) vatom(2,i) = vatom(2,i) + v(2) vatom(3,i) = vatom(3,i) + v(3) vatom(4,i) = vatom(4,i) + v(4) vatom(5,i) = vatom(5,i) + v(5) vatom(6,i) = vatom(6,i) + v(6) vatom(1,j) = vatom(1,j) + v(1) vatom(2,j) = vatom(2,j) + v(2) vatom(3,j) = vatom(3,j) + v(3) vatom(4,j) = vatom(4,j) + v(4) vatom(5,j) = vatom(5,j) + v(5) vatom(6,j) = vatom(6,j) + v(6) endif c Now compute forces on other atoms k due to change in sij if (sij.eq.0.d0.or.sij.eq.1.d0) goto 100 do kn = 1,numneigh_full k = firstneigh_full(kn) eltk = fmap(type(k)) if (k.ne.j.and.eltk.gt.0) then call dsij(i,j,k,jn,nmax,numneigh,rij2,dsij1,dsij2, $ ntype,type,fmap,x,scrfcn,fcpair) if (dsij1.ne.0.d0.or.dsij2.ne.0.d0) then force1 = dUdsij*dsij1 force2 = dUdsij*dsij2 do m = 1,3 delik(m) = x(m,k) - x(m,i) deljk(m) = x(m,k) - x(m,j) enddo do m = 1,3 f(m,i) = f(m,i) + force1*delik(m) f(m,j) = f(m,j) + force2*deljk(m) f(m,k) = f(m,k) - force1*delik(m) $ - force2*deljk(m) enddo c Tabulate per-atom virial as symmetrized stress tensor if (vflag_atom.ne.0) then fi(1) = force1*delik(1) fi(2) = force1*delik(2) fi(3) = force1*delik(3) fj(1) = force2*deljk(1) fj(2) = force2*deljk(2) fj(3) = force2*deljk(3) v(1) = -third * (delik(1)*fi(1) + deljk(1)*fj(1)) v(2) = -third * (delik(2)*fi(2) + deljk(2)*fj(2)) v(3) = -third * (delik(3)*fi(3) + deljk(3)*fj(3)) v(4) = -sixth * (delik(1)*fi(2) + deljk(1)*fj(2) + $ delik(2)*fi(1) + deljk(2)*fj(1)) v(5) = -sixth * (delik(1)*fi(3) + deljk(1)*fj(3) + $ delik(3)*fi(1) + deljk(3)*fj(1)) v(6) = -sixth * (delik(2)*fi(3) + deljk(2)*fj(3) + $ delik(3)*fi(2) + deljk(3)*fj(2)) vatom(1,i) = vatom(1,i) + v(1) vatom(2,i) = vatom(2,i) + v(2) vatom(3,i) = vatom(3,i) + v(3) vatom(4,i) = vatom(4,i) + v(4) vatom(5,i) = vatom(5,i) + v(5) vatom(6,i) = vatom(6,i) + v(6) vatom(1,j) = vatom(1,j) + v(1) vatom(2,j) = vatom(2,j) + v(2) vatom(3,j) = vatom(3,j) + v(3) vatom(4,j) = vatom(4,j) + v(4) vatom(5,j) = vatom(5,j) + v(5) vatom(6,j) = vatom(6,j) + v(6) vatom(1,k) = vatom(1,k) + v(1) vatom(2,k) = vatom(2,k) + v(2) vatom(3,k) = vatom(3,k) + v(3) vatom(4,k) = vatom(4,k) + v(4) vatom(5,k) = vatom(5,k) + v(5) vatom(6,k) = vatom(6,k) + v(6) endif endif endif c end of k loop enddo endif 100 continue endif c end of j loop enddo c else if elti=0, this is not a meam atom endif return end