def __init__(self,Z,Ne=0,ni=None,spin=2,scf=True,\
gridN=350,gridMin=1e-4,gridMax=100,Lmax=3,\
convCrit=1e-3, mixConst=0.3):
"""
Main class to calculate find LSDA solution of atom
in:
Z : Atomic number
Ne : Additional electrons 0, +-1 etc.
ni : Initial electron density on radial grid
spin : 1 (non) or 2 (spin) polarized solution
scf : Find SCF solution (True) one iteration (False)
grid N,min,max : Radial grid specification
"""
self.grid = FEM.radialGrid(NN=gridN,rmin=gridMin,rmax=gridMax)
print len(self.grid.x)
self.spin, self.Lmax = spin, Lmax
self.Z, self.Ne, self.convCrit = Z, Ne, convCrit
self.mixConst = mixConst
if ni==None:
self.initDensity()
else:
self.n = ni
self.initMat()
if scf:
self.runSCF()
import time as t
Z=4 #Mass number
Ne=4 #No of electrons
l=0 #max value of l
L=l*(l+1)/2
spinn=0 #0=y,1=n
NN=350 #grid pts
elec=N.zeros(shape=50);elec[0:Ne]=N.ones(shape=Ne)
if spinn==0:
s1=N.sum(elec[0:2]);s2=N.sum(elec[2:4]);s3=N.sum(elec[4:10]);s4=N.sum(elec[10:12])
s5=N.sum(elec[12:18]);s6=N.sum(elec[18:28]);s7=N.sum(elec[28:30]);s8=N.sum(elec[30:36]);s9=N.sum(elec[36:46])
g=F.radialGrid(NN=350,rmin=1e-4,rmax=100)
D2, S=F.D2mat(g), F.Smat(g)
n=N.zeros(shape=NN)
Vxc=N.zeros(shape=(NN))
def excorrutanspinn(n):
rs=(3./4./N.pi/n)**(1./3);bb=3.72744;c=12.9352;K=0.0621814;
y0=-0.10498;Q=N.sqrt(4*c-bb**2);y=N.sqrt(rs);Y=y**2+bb*y+c;Yy0=y0**2+bb*y0+c;
Ex=-3./4./N.pi*(3*N.pi**2*n)**(1./3)
DEx=-1./4*n**(-2./3)*(3./N.pi)**(1./3)
Ec=K/2*(N.log(y**2/Y)+2*bb/Q*N.arctan(Q/(2*y+bb))-bb*y0/Yy0*(N.log((y-y0)**2/Y)+2*(bb+2*y0)/Q*N.arctan(Q/(2*y+bb))))
DEc=(-0.327938-0.910488/n**(2./3)-4.54825/n**(1./2)-20.1334/n**(1./3)-5.06527/n**(1./6))/(4.0967+39.8675*n**(1./6)+273.006*n**(1./3)+879.214*n**(1./2)+2001.37*n**(2./3)+489.179*n**(5./6)+31.6434*n)
Vxc=Ex+Ec+n*(DEx+DEc)
Exc=Ex+Ec
