fix uninitialized data access as reported by @martok in #174 (0ecdb998) · Commits · 郑智淋 / lammps

lib/meam/meam_dens_final.F

+6 −6

Original line number	Diff line number	Diff line
		@@ -98,13 +98,14 @@ c Complete the calculation of density
		call G_gam(Gamma(i),ibar_meam(elti),
		$ gsmooth_factor,G,errorflag)
		if (errorflag.ne.0) return
		call get_shpfcn(shp,lattce_meam(elti,elti))
		if (ibar_meam(elti).le.0) then
		Gbar = 1.d0
		dGbar = 0.d0
		else
		call get_shpfcn(shp,lattce_meam(elti,elti))
		if (mix_ref_t.eq.1) then
		gam = (t_ave(1,i)shpi(1)+t_ave(2,i)shpi(2)
		$ +t_ave(3,i)shpi(3))/(ZZ)
		gam = (t_ave(1,i)shp(1)+t_ave(2,i)shp(2)
		$ +t_ave(3,i)shp(3))/(ZZ)
		else
		gam = (t1_meam(elti)shp(1)+t2_meam(elti)shp(2)
		$ +t3_meam(elti)shp(3))/(ZZ)
		@@ -119,9 +120,8 @@ c Complete the calculation of density
		Gbar = 1.d0
		dGbar = 0.d0
		else
		call get_shpfcn(shpi,lattce_meam(elti,elti))
		gam = (t_ave(1,i)shpi(1)+t_ave(2,i)shpi(2)
		$ +t_ave(3,i)shpi(3))/(ZZ)
		gam = (t_ave(1,i)shp(1)+t_ave(2,i)shp(2)
		$ +t_ave(3,i)shp(3))/(ZZ)
		call dG_gam(gam,ibar_meam(elti),gsmooth_factor,
		$ Gbar,dGbar)
		endif