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
