def make_ip(self): if not self._made_shared: self._make_shared() cput0 = (logger.process_clock(), logger.perf_counter()) t1, t2, eris = self.t1, self.t2, self.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) self.made_ip_imds = True logger.timer_debug1(self, 'EOM-CCSD IP intermediates', *cput0) return self
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) self.made_ip_imds = True log.timer('EOM-CCSD IP intermediates', *cput0)
def make_ee(self): if not self._made_shared: self._make_shared() cput0 = (logger.process_clock(), logger.perf_counter()) t1, t2, eris = self.t1, self.t2, self.eris if not self.made_ip_imds: # 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) if not self.made_ea_imds: # 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) self.made_ee_imds = True logger.timer(self, 'EOM-CCSD EE intermediates', *cput0) return self
def make_ee(self): if self._made_shared is False: self._make_shared() self._made_shared = True cput0 = (logger.process_clock(), logger.perf_counter()) log = logger.Logger(self.cc.stdout, self.cc.verbose) t1, t2, eris = self.cc.t1, self.cc.t2, self.cc.eris if self.made_ip_imds is False: # 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) if self.made_ea_imds is False: # 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) self.made_ee_imds = True log.timer('EOM-CCSD EE intermediates', *cput0)