def __init__(self, data): self.molecule = Molecule(atoms=data['atoms']) self.grid = Grid(data) self.setA() reference = self.grid.get_properties(property_name=data['property'],\ theory='%s_%s' % (data['theory'], data['basis'])) LeastSquaresBasic.__init__(self, A=self.A, b=reference)
def update_grid(self, grid): self.grid = grid b = grid.get_values() A = self.get_A() try: saved_solution = self.copy_solution() except AttributeError: pass LeastSquaresBasic.__init__(self, A=A, b=b) try: self.set_solution(saved_solution) except NameError: pass