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
def solve(self, method='svd', truncate=0):
solution = LeastSquaresBasic.solve(self, method, truncate)
if not len(solution) == len(self.molecule.sites_names_noneq):
raise ValueError('Number of charges in solution (%i) does not match number of sites (%i):\n%r' %
(len(solution), len(self.molecule.sites_names_noneq), self.molecule.sites_names_noneq))
self.clear_charges()
for q, name in zip(solution, self.molecule.sites_names_noneq):
self.set_charge(name, q)
self.molecule.charges_to_sites(self.charges)