Esempio n. 1
0
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])
Esempio n. 2
0
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