Esempio n. 1
0
    def _make_shared_2e(self):
        cput0 = (logger.process_clock(), logger.perf_counter())
        log = logger.Logger(self.stdout, self.verbose)

        t1, t2, eris = self.t1, self.t2, self.eris
        # 2 virtuals
        self.Wovov = imd.Wovov(t1, t2, eris)
        self.Wovvo = imd.Wovvo(t1, t2, eris)
        self.Woovv = np.asarray(eris.ovov).transpose(0, 2, 1, 3)

        log.timer('EOM-CCSD shared two-electron intermediates', *cput0)
Esempio n. 2
0
    def _make_shared(self):
        cput0 = (time.clock(), time.time())
        log = logger.Logger(self.cc.stdout, self.cc.verbose)

        t1, t2, eris = self.cc.t1, self.cc.t2, self.cc.eris
        self.Loo = imd.Loo(t1, t2, eris)
        self.Lvv = imd.Lvv(t1, t2, eris)
        self.Fov = imd.cc_Fov(t1, t2, eris)

        # 2 virtuals
        self.Wovov = imd.Wovov(t1, t2, eris)
        self.Wovvo = imd.Wovvo(t1, t2, eris)
        self.Woovv = eris.oovv

        log.timer('EOM-CCSD shared intermediates', *cput0)