def make_t3p2_ea(self, cc):
cput0 = (logger.process_clock(), logger.perf_counter())
t1, t2, eris = cc.t1, cc.t2, self.eris
delta_E_corr, pt1, pt2, Wovoo, Wvvvo = \
imd.get_t3p2_imds_slow(cc, t1, t2, eris)
self.t1 = pt1
self.t2 = pt2
self._made_shared = False # Force update
self.make_ea() # Make after t1/t2 updated
self.Wvvvo = self.Wvvvo + Wvvvo
self.made_ea_imds = True
logger.timer_debug1(self, 'EOM-CCSD(T)a EA intermediates', *cput0)
return self
def make_t3p2_ip(self, cc):
cput0 = (time.clock(), time.time())
t1, t2, eris = cc.t1, cc.t2, self.eris
delta_E_corr, pt1, pt2, Wovoo, Wvvvo = \
imd.get_t3p2_imds_slow(cc, t1, t2, eris)
self.t1 = pt1
self.t2 = pt2
self._made_shared = False # Force update
self.make_ip() # Make after t1/t2 updated
self.Wovoo = self.Wovoo + Wovoo
self.made_ip_imds = True
logger.timer_debug1(self, 'EOM-CCSD(T)a IP intermediates', *cput0)
return self
def test_t3p2_intermediates_complex(self):
'''Although this has not been tested strictly for complex values, it
was written to be correct for complex values and differences in the complex
values between versions should be taken into account and corrected.'''
myt1 = mycc1.t1.copy()
myt2 = mycc1.t2.copy()
e, pt1, pt2, Wmcik, Wacek = gintermediates.get_t3p2_imds_slow(
mycc1, myt1, myt2, eris=eris1)
self.assertAlmostEqual(lib.finger(e), -13810450.064880637, 3)
self.assertAlmostEqual(lib.finger(pt1),
(14525.466845738476 + 1145.7490899866602j), 4)
self.assertAlmostEqual(lib.finger(pt2),
(-34943.95360794282 + 29728.34747703709j), 4)
self.assertAlmostEqual(lib.finger(Wmcik),
(271010.439304044 - 201703.96483952703j), 4)
self.assertAlmostEqual(lib.finger(Wacek),
(316710.3913587458 + 99554.48507036189j), 4)
def test_t3p2_intermediates_against_so(self):
from pyscf.cc.addons import convert_to_gccsd
myt1 = mycc1.t1.copy()
myt2 = mycc1.t2.copy()
e, pt1, pt2, Wmcik, Wacek = rintermediates.get_t3p2_imds_slow(
mycc1, myt1, myt2)
mygcc = convert_to_gccsd(mycc1)
mygt1 = mygcc.t1.copy()
mygt2 = mygcc.t2.copy()
ge, gpt1, gpt2, gWmcik, gWacek = gintermediates.get_t3p2_imds_slow(
mygcc, mygt1, mygt2)
self.assertAlmostEqual(lib.finger(pt1), -2.6094405706617727, 6)
self.assertAlmostEqual(lib.finger(pt2), 23.097562049844235, 6)
self.assertAlmostEqual(lib.finger(pt1), lib.finger(gpt1[::2, ::2]), 6)
self.assertAlmostEqual(lib.finger(pt2),
lib.finger(gpt2[::2, 1::2, ::2, 1::2]), 6)
def test_t3p2_intermediates_real(self):
myt1 = mycc1.t1.real.copy()
myt2 = mycc1.t2.real.copy()
new_eris = mycc1.ao2mo()
new_eris.oooo = eris1.oooo.real
new_eris.oooo = eris1.oooo.real
new_eris.ooov = eris1.ooov.real
new_eris.oovv = eris1.oovv.real
new_eris.ovov = eris1.ovov.real
new_eris.ovvv = eris1.ovvv.real
new_eris.vvvv = eris1.vvvv.real
new_eris.vvvv = eris1.vvvv.real
new_eris.fock = eris1.fock.real
new_eris.mo_energy = new_eris.fock.diagonal()
e, pt1, pt2, Wmcik, Wacek = gintermediates.get_t3p2_imds_slow(
mycc1, myt1, myt2, eris=new_eris)
self.assertAlmostEqual(lib.finger(e), 8588977.565611511, 4)
self.assertAlmostEqual(lib.finger(pt1), 14407.896043949795, 5)
self.assertAlmostEqual(lib.finger(pt2), -34967.36031768824, 5)
self.assertAlmostEqual(lib.finger(Wmcik), 271029.6000933048, 5)
self.assertAlmostEqual(lib.finger(Wacek), 316110.05463216535, 5)