(a77878d0) · Commits · 郑智淋 / lammps

lib/meam/meam_dens_final.F

+79 −77

Original line number	Diff line number	Diff line
		@@ -54,6 +54,7 @@ c Complete the calculation of density
		do i = 1,nlocal

		elti = fmap(type(i))
		if (elti.gt.0) then
		rho1(i) = 0.d0
		rho2(i) = -1.d0/3.d0Arho2b(i)Arho2b(i)
		rho3(i) = 0.d0
		@@ -81,7 +82,8 @@ c Complete the calculation of density
		Gamma(i) = Gamma(i)/(rho0(i)*rho0(i))
		end if

		call G_gam(Gamma(i),ibar_meam(elti),gsmooth_factor,G,errorflag)
		call G_gam(Gamma(i),ibar_meam(elti),
		$ gsmooth_factor,G,errorflag)
		if (errorflag.ne.0) return
		if (ibar_meam(elti).le.0) then
		Gbar = 1.d0
		@@ -133,7 +135,7 @@ c Complete the calculation of density
		else
		fp(i) = B
		endif

		endif
		enddo

		return

+83 −74

Original line number	Diff line number	Diff line
		@@ -94,6 +94,8 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
		drinv = 1.d0/delr_meam
		elti = fmap(type(i))

		if (elti.gt.0) then

		xitmp = x(1,i)
		yitmp = x(2,i)
		zitmp = x(3,i)
		@@ -101,6 +103,9 @@ cccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccccc
		do jn = 1,numneigh
		j = firstneigh(jn)

		eltj = fmap(type(j))
		if (eltj.gt.0) then

		c First compute screening function itself, sij
		xjtmp = x(1,j)
		yjtmp = x(2,j)
		@@ -127,12 +132,12 @@ c Now compute derivatives
		dscrfcn(jn) = 0.d0
		sfcij = sij*fcij
		if (sfcij.eq.0.d0.or.sfcij.eq.1.d0) goto 100
		eltj = fmap(type(j))
		rbound = ebound_meam(elti,eltj) * rij2
		do kn = 1,numneigh_full
		k = firstneigh_full(kn)
		if (k.eq.j) goto 10
		eltk = fmap(type(k))
		if (eltk.eq.0) goto 10
		xktmp = x(1,k)
		yktmp = x(2,k)
		zktmp = x(3,k)
		@@ -174,8 +179,12 @@ c Note that we never have 0<cikj<Cmin here, else sij=0 (rejected above)
		scrfcn(jn) = sij
		fcpair(jn) = fcij

		endif

		enddo

		endif

		return
		end

+352 −345

Original line number	Diff line number	Diff line
		@@ -53,7 +53,7 @@ c
		dimension t_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,ind
		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
		@@ -92,6 +92,8 @@ c
		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)
		@@ -99,8 +101,10 @@ c Compute forces atom i
		c Treat each pair
		do jn = 1,numneigh

		if (scrfcn(jn).ne.0.d0) then
		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
		@@ -111,7 +115,6 @@ c Treat each pair
		if (rij2.lt.cutforcesq) then
		rij = sqrt(rij2)
		r = rij
		eltj = fmap(type(j))

		c Compute phi and phip
		ind = eltind(elti,eltj)
		@@ -421,7 +424,8 @@ 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)
		if (k.ne.j) then
		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
		@@ -487,5 +491,8 @@ c end of k loop
		c end of j loop
		enddo

		c else if elti=0, this is not a meam atom
		endif

		return
		end