def buildFock(self): """Routine to build the AO basis Fock matrix""" if self.direct: if self.incFockRst: # restart incremental fock build? self.G = formPT(self.P,np.zeros_like(self.P),self.bfs, self.nbasis,self.screen,self.scrTol) self.G = 0.5*(self.G + self.G.T) self.F = self.Core.astype('complex') + self.G else: self.G = formPT(self.P,self.P_old,self.bfs,self.nbasis, self.screen,self.scrTol) self.G = 0.5*(self.G + self.G.T) self.F = self.F_old + self.G else: self.J = np.einsum('pqrs,sr->pq', self.TwoE.astype('complex'),self.P) self.K = np.einsum('psqr,sr->pq', self.TwoE.astype('complex'),self.P) self.G = 2.*self.J - self.K self.F = self.Core.astype('complex') + self.G
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