Ejemplo n.º 1
0
    def make_ea(self):
        if self._made_shared is False:
            self._make_shared()
            self._made_shared = True

        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

        # 3 or 4 virtuals
        self.Wvovv = imd.Wvovv(t1, t2, eris)
        self.Wvvvv = imd.Wvvvv(t1, t2, eris)
        self.Wvvvo = imd.Wvvvo(t1, t2, eris, self.Wvvvv)

        log.timer('EOM-CCSD EA intermediates', *cput0)
Ejemplo n.º 2
0
    def make_ea(self, ea_partition=None):
        self._make_shared_1e()
        if self._made_shared_2e is False and ea_partition != 'mp':
            self._make_shared_2e()
            self._made_shared_2e = True

        cput0 = (logger.process_clock(), logger.perf_counter())
        log = logger.Logger(self.stdout, self.verbose)

        t1, t2, eris = self.t1, self.t2, self.eris

        # 3 or 4 virtuals
        self.Wvovv = imd.Wvovv(t1, t2, eris)
        if ea_partition == 'mp':
            self.Wvvvo = imd.Wvvvo(t1, t2, eris)
        else:
            self.Wvvvv = imd.Wvvvv(t1, t2, eris)
            self.Wvvvo = imd.Wvvvo(t1, t2, eris, self.Wvvvv)
        self.made_ea_imds = True
        log.timer('EOM-CCSD EA intermediates', *cput0)