Lines Matching refs:D_asp
166 def calculate_atomic_density_matrices(self, D_asp): argument
169 self.calculate_atomic_density_matrices_with_occupation(D_asp, f_un)
171 def calculate_atomic_density_matrices_with_occupation(self, D_asp, f_un): argument
179 for a, D_sp in D_asp.items():
188 self.symmetrize_atomic_density_matrices(D_asp)
190 def symmetrize_atomic_density_matrices(self, D_asp): argument
195 D_asp.redistribute(self.atom_partition.as_serial())
197 D_aii = [unpack2(D_asp[a][s])
198 for a in range(len(D_asp))]
201 D_asp[a][s] = pack(setup.symmetrize(a, D_aii, a_sa))
202 D_asp.redistribute(self.atom_partition)