class BlockedUnrestrictedSCF(SelfConsistentField):
def __init__(self, linear_algebra, electrons, multiplicity, overlap, hamiltonian_matrix_factory):
super().__init__(linear_algebra, electrons, hamiltonian_matrix_factory)
self.electrons_alph = (electrons + multiplicity - 1) // 2
self.electrons_beta = (electrons - multiplicity + 1) // 2
self.diis = DIIS(overlap, linear_algebra)
def begin_iterations(self, orbital_coefficients):
orbital_energies = []
total_energy = previous_total_energy = 0
while True:
if total_energy == 0:
density_matrix = blocked_density_matrix(orbital_coefficients, orbital_coefficients.shape[0] // 2, 0)
else:
density_matrix = blocked_density_matrix(orbital_coefficients, self.electrons_alph, self.electrons_beta)
fock_matrix = self.hamiltonian_matrix_factory.create(density_matrix)
total_energy = self.calculate.restricted(density_matrix, fock_matrix)
delta_energy = previous_total_energy - total_energy
previous_total_energy = total_energy
print('SCF ENERGY: ' + str(total_energy) + ' a.u.')
if abs(delta_energy) < self.threshold:
break
fock_matrix = self.diis.fock_matrix(fock_matrix, density_matrix)
orbital_energies, orbital_coefficients = self.linear_algebra.diagonalize(fock_matrix)
return total_energy, orbital_energies, orbital_coefficients
class RestrictedSCF(SelfConsistentField):
def __init__(self, linear_algebra, electrons, overlap, hamiltonian_matrix_factory):
super().__init__(linear_algebra, electrons, hamiltonian_matrix_factory)
self.diis = DIIS(overlap, linear_algebra)
def begin_iterations(self, orbital_coefficients):
orbital_energies = []
total_energy = previous_total_energy = 0
while True:
density_matrix = density_matrix_restricted(orbital_coefficients, self.electrons)
fock_matrix = self.hamiltonian_matrix_factory.create(density_matrix)
total_energy = self.calculate.restricted(density_matrix, fock_matrix)
delta_energy = previous_total_energy - total_energy
previous_total_energy = total_energy
print('SCF ENERGY: ' + str(total_energy) + ' a.u.')
if abs(delta_energy) < self.threshold:
break
fock_matrix = self.diis.fock_matrix(fock_matrix, density_matrix)
orbital_energies, orbital_coefficients = self.linear_algebra.diagonalize(fock_matrix)
return total_energy, orbital_energies, orbital_coefficients
def __init__(self, linear_algebra, electrons, multiplicity, overlap, hamiltonian_matrix_factory):
super().__init__(linear_algebra, electrons, hamiltonian_matrix_factory)
self.electrons_alph = (electrons + multiplicity - 1) // 2
self.electrons_beta = (electrons - multiplicity + 1) // 2
self.diis = DIIS(overlap, linear_algebra)
def __init__(self, linear_algebra, electrons, overlap, hamiltonian_matrix_factory):
super().__init__(linear_algebra, electrons, hamiltonian_matrix_factory)
self.diis = DIIS(overlap, linear_algebra)