class Hartree:
def __init__(self, grid, atoms):
self.grid = grid
self.psolver = Psolver(grid)
self.rho_bg, self.v_bg = calculate_background(grid, atoms)
def update(self, density):
b = -4*np.pi * (density.rho - self.rho_bg)
self.v = e2*self.psolver.solve(b)
self.e = -0.5*(density.rho * (self.v + self.v_bg)).sum()*self.grid.vol
class Hartree:
def __init__(self, grid, atoms):
self.grid = grid
self.psolver = Psolver(grid)
self.rho_bg, self.v_bg = calculate_background(grid, atoms)
def update(self, density):
b = -4 * np.pi * (density.rho - self.rho_bg)
self.v = e2 * self.psolver.solve(b)
self.e = -0.5 * (density.rho *
(self.v + self.v_bg)).sum() * self.grid.vol
def __init__(self, grid, atoms):
self.grid = grid
self.psolver = Psolver(grid)
self.rho_bg, self.v_bg = calculate_background(grid, atoms)
def __init__(self, grid, atoms):
self.grid = grid
self.psolver = Psolver(grid)
self.rho_bg, self.v_bg = calculate_background(grid, atoms)