def atom(Z=82,alpha=0.3,iter=20,relat=2,rmin=0.00625,rmax=20.,inc=1.0247,
grid=None,eps=1e-5):
if grid == None:
r = radial.create_log_grid(Z,rmin,rmax,inc)
else:
r = grid
#def atom(Z=82,alpha=0.3,iter=20,relat=2,rmin=0.00625,rmax=20.,k0=1.0247):
# r=radial.create_hyperbolic_grid(Z,rmin,rmax,k0)
print "radial grid points: %d"%len(r)
if relat == -1:
r=radial.create_hyperbolic_grid(Z,k0=2000)
#start with a uniform density
density = ones(len(r),"d")
density = Z/radial.integrate(density*r*r, r) * density
Vxc=radial.getVxc(density,r,relat)
Vh=radial.getVh(density,r,Z)
pot = Vxc+Vh
def F(pot):
return KSiteration_potential(pot,r,Z,relat,eps=eps)-pot
pot=solvers.excitingmixing(F,pot,iter=iter,alpha=alpha)
#pot=solvers.broyden2(F,pot,iter=iter,alpha=alpha)
#pot=solvers.broyden3(F,pot,iter=iter,alpha=alpha)
v=array([-Z/x for x in r])
u=v+pot
x=radial.KS_solve(u,r,Z,relat=relat,eps=eps)
return (x[0][:Z], x[1])
def KSiteration_potential(potential,r,Z,relat=2,eps=1e-5):
v=array([-Z/x for x in r])
u=v + potential
density=radial.KS_construct_density(radial.KS_solve(u,r,Z,relat=relat,eps=eps),r,Z)
Vxc=radial.getVxc(density,r,relat)
Vh=radial.getVh(density,r,Z)
# print totalenergy(r,u,v,Vh,Vxc,density,energies)
return Vxc+Vh