def kernel(mycc, eris=None, t1=None, t2=None, l1=None, l2=None, max_cycle=50, tol=1e-8, verbose=logger.INFO): return ccsd_lambda.kernel(mycc, eris, t1, t2, l1, l2, max_cycle, tol, verbose, make_intermediates, update_lambda)
def solve_lambda(self, t1=None, t2=None, l1=None, l2=None, eris=None): from pyscf.cc import ccsd_lambda if t1 is None: t1 = self.t1 if t2 is None: t2 = self.t2 if eris is None: eris = self.ao2mo(self.mo_coeff) self.converged_lambda, self.l1, self.l2 = \ ccsd_lambda.kernel(self, eris, t1, t2, l1, l2, max_cycle=self.max_cycle, tol=self.conv_tol_normt, verbose=self.verbose) return self.l1, self.l2
def solve_lambda(self, t2=None, l2=None, eris=None): if t2 is None: t2 = self.t2 if eris is None: eris = self.ao2mo(self.mo_coeff) nocc = self.nocc nvir = self.nmo - nocc l1 = t1 = numpy.zeros((nocc, nvir)) def update_lambda(mycc, t1, t2, l1, l2, eris=None, imds=None): l1, l2 = ccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds) return numpy.zeros_like(l1), l2 self.converged_lambda, self.l1, self.l2 = \ ccsd_lambda.kernel(self, eris, t1, t2, l1, l2, max_cycle=self.max_cycle, tol=self.conv_tol_normt, verbose=self.verbose, fupdate=update_lambda) return self.l2
def solve_lambda(self, t1=None, t2=None, l1=None, l2=None, mo_coeff=None, eris=None): from pyscf.cc import ccsd_lambda if t1 is None: t1 = self.t1 if t2 is None: t2 = self.t2 if eris is None: eris = self.ao2mo(mo_coeff) conv, self.l1, self.l2 = ccsd_lambda.kernel( self, eris, t1, t2, l1, l2, max_cycle=self.max_cycle, tol=self.conv_tol_normt, max_memory=self.max_memory, verbose=self.verbose, ) return conv, self.l1, self.l2