Base_Mixing Namespace Reference

Classes
class	Broyden_Mixing
	Simplified modified broyden_mixing method. Ref: D.D. Johnson PRB 38, 12807 (1988) Here the weight w0 of the error of the inverse Jacobian is set to 0 and the weight wn of the error of each previous iteration is set to same. More...
class	Mixing
	Mixing class can mixing different steps of data to solver the iteration problem. For equation x = f(x), we can use iterative process to solve it: x_{n+1} = f(x_n), n = 0, 1, 2, ... To acceralte the convergence, we can use mixing method, we need information including x_in, x_out=f(x_in) in each iterative step. More...
class	Mixing_Data
	data for Mixing class More...
class	Plain_Mixing
	Plain mixing : rho_new = rho_in + mixing_beta * (rho_out - rho_in) More...
class	Pulay_Mixing
	Pulay mixing method. Ref: Pulay P. Chemical Physics Letters, 1980, 73(2): 393-398. More...