def initMat(self):
# Initialize the matrices
self.D2mat, self.Smat = FEM.D2mat(self.grid), FEM.Smat(self.grid)
#self.Lm=1.0/self.grid.x**2
#self.L2mat = [FEM.Vmat(self.grid,ii*(ii+1)/2.0*self.Lm) for ii in range(self.Lmax)]
#self.VZ = self.Z/self.grid.x
self.L2mat=[FEM.Lmat(self.grid,ii) for ii in range(self.Lmax)]
self.hartree()
self.xc=excorr.xc(self)
self.VHmat = FEM.Vmat(self.grid,self.VH)
#self.VZmat = -FEM.Vmat(self.grid,self.VZ)
self.VZmat = -FEM.Zmat(self.grid,self.Z)
self.Vxcmat = [FEM.Vmat(self.grid,Vxc) for Vxc in self.Vxc]
def updateMat(self):
# Initialize the matrices
self.hartree()
self.xc=excorr.xc(self)
self.VHmat = FEM.Vmat(self.grid,self.VH)
self.Vxcmat = [FEM.Vmat(self.grid,self.Vxc[ii]) for ii in range(self.spin)]