def calculate(self, tda=False):
electron_energy, orbital_energies, orbital_coefficients = self.hartree_fock.begin_scf()
repulsion = spin_basis_set(molecular_orbitals(self.hartree_fock.repulsion, orbital_coefficients))
orbital_energies = spin_orbital_energies(orbital_energies)
occupied_orbitals = self.hartree_fock.electrons
unoccupied_orbitals = len(orbital_energies) - occupied_orbitals
tdhf = TDHFMatrixSymmetryRestricted(repulsion, orbital_energies, occupied_orbitals, unoccupied_orbitals)
singlet_a_matrix, singlet_b_matrix = tdhf.create_matrices_singlet()
triplet_a_matrix, triplet_b_matrix = tdhf.create_matrices_triplet()
if not tda:
print('BEGIN TDHF EXCITED STATE CALCULATION\n')
singlet_tdhf_matrix = (singlet_a_matrix + singlet_b_matrix) * (singlet_a_matrix - singlet_b_matrix)
singlet_excitation_energies = np.linalg.eig(singlet_tdhf_matrix)[0]
singlet_excitation_energies = [sqrt(x) for x in singlet_excitation_energies]
singlet_excitation_energies.sort()
triplet_tdhf_matrix = (triplet_a_matrix + triplet_b_matrix) * (triplet_a_matrix - triplet_b_matrix)
triplet_excitation_energies = np.linalg.eig(triplet_tdhf_matrix)[0]
triplet_excitation_energies = [sqrt(x) for x in triplet_excitation_energies]
triplet_excitation_energies.sort()
else:
print('BEGIN CIS EXCITED STATE CALCULATION\n')
singlet_excitation_energies = np.linalg.eigh(singlet_a_matrix)[0]
triplet_excitation_energies = np.linalg.eigh(triplet_a_matrix)[0]
print('SINGLET EXCITATION ENERGIES\n{}\n'.format(singlet_excitation_energies))
print('TRIPLET EXCITATION ENERGIES\n{}\n\n'.format(triplet_excitation_energies))
return electron_energy
def __init__(self, hartree_fock, threshold):
self.hartree_fock_energy, orbital_energies, orbital_coefficients = hartree_fock.begin_scf()
self.repulsion = spin_basis_anti_physicist(molecular_orbitals(hartree_fock.repulsion, orbital_coefficients))
self.orbital_energies = spin_orbital_energies(orbital_energies)
self.occupied_orbitals = hartree_fock.electrons
self.unoccupied_orbitals = len(self.orbital_energies) - hartree_fock.electrons
super().__init__(self.occupied_orbitals, self.unoccupied_orbitals)
self.threshold = threshold
