예제 #1
0
    def make_ip(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

        # 0 or 1 virtuals
        self.Woooo = imd.Woooo(t1, t2, eris)
        self.Wooov = imd.Wooov(t1, t2, eris)
        self.Wovoo = imd.Wovoo(t1, t2, eris)

        log.timer('EOM-CCSD IP intermediates', *cput0)
예제 #2
0
    def make_ip(self, ip_partition=None):
        self._make_shared_1e()
        if self._made_shared_2e is False and ip_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

        # 0 or 1 virtuals
        if ip_partition != 'mp':
            self.Woooo = imd.Woooo(t1, t2, eris)
        self.Wooov = imd.Wooov(t1, t2, eris)
        self.Wovoo = imd.Wovoo(t1, t2, eris)
        self.made_ip_imds = True
        log.timer('EOM-CCSD IP intermediates', *cput0)