scf.py 文件源码

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