def test_spin2spatial(self):
t1g = addons.spatial2spin(myrcc.t1)
t2g = addons.spatial2spin(myrcc.t2)
orbspin = gmf.mo_coeff.orbspin
t1a, t1b = addons.spin2spatial(t1g, orbspin)
t2aa, t2ab, t2bb = addons.spin2spatial(t2g, orbspin)
self.assertAlmostEqual(abs(myrcc.t1 - t1a).max(), 0, 12)
self.assertAlmostEqual(abs(myrcc.t2 - t2ab).max(), 0, 12)
self.assertAlmostEqual(abs(t1g - addons.spatial2spin((t1a,t1b), orbspin)).max(), 0, 12)
self.assertAlmostEqual(abs(t2g - addons.spatial2spin((t2aa,t2ab,t2bb), orbspin)).max(), 0, 12)
def kernel(mycc,
eris,
t1=None,
t2=None,
l1=None,
l2=None,
max_cycle=50,
tol=1e-8,
verbose=logger.INFO):
cput0 = (time.clock(), time.time())
if isinstance(verbose, logger.Logger):
log = verbose
else:
log = logger.Logger(mycc.stdout, verbose)
eris = _eris_spatial2spin(mycc, eris)
if t1 is None: t1 = mycc.t1
if t2 is None: t2 = mycc.t2
if not isinstance(t1, numpy.ndarray):
t1 = spatial2spin(t1, eris.orbspin)
t2 = spatial2spin(t2, eris.orbspin)
if l1 is None: l1 = t1
if l2 is None: l2 = t2
imds = make_intermediates(mycc, t1, t2, eris)
if mycc.diis:
adiis = lib.diis.DIIS(mycc, mycc.diis_file)
adiis.space = mycc.diis_space
else:
adiis = lambda t1, t2, *args: (t1, t2)
cput0 = log.timer('UCCSD lambda initialization', *cput0)
conv = False
for istep in range(max_cycle):
l1new, l2new = update_amps(mycc, t1, t2, l1, l2, eris, imds)
normt = numpy.linalg.norm(l1new - l1) + numpy.linalg.norm(l2new - l2)
l1, l2 = l1new, l2new
l1new = l2new = None
if mycc.diis:
l1 = spin2spatial(l1, eris.orbspin)
l2 = spin2spatial(l2, eris.orbspin)
l1, l2 = mycc.diis(l1, l2, istep, normt, 0, adiis)
l1 = spatial2spin(l1, eris.orbspin)
l2 = spatial2spin(l2, eris.orbspin)
log.info('cycle = %d norm(lambda1,lambda2) = %.6g', istep + 1, normt)
cput0 = log.timer('UCCSD iter', *cput0)
if normt < tol:
conv = True
break
l1 = spin2spatial(l1, eris.orbspin)
l2 = spin2spatial(l2, eris.orbspin)
return conv, l1, l2
def test_spin2spatial(self):
t1g = addons.spatial2spin(myrcc.t1)
t2g = addons.spatial2spin(myrcc.t2)
orbspin = gmf.mo_coeff.orbspin
t1a, t1b = addons.spin2spatial(t1g, orbspin)
t2aa, t2ab, t2bb = addons.spin2spatial(t2g, orbspin)
self.assertAlmostEqual(abs(myrcc.t1 - t1a).max(), 0, 12)
self.assertAlmostEqual(abs(myrcc.t2 - t2ab).max(), 0, 12)
self.assertAlmostEqual(
abs(t1g - addons.spatial2spin((t1a, t1b), orbspin)).max(), 0, 12)
self.assertAlmostEqual(
abs(t2g - addons.spatial2spin((t2aa, t2ab, t2bb), orbspin)).max(),
0, 12)
def test_update_lambda_real(self):
numpy.random.seed(21)
eris = mycc.ao2mo()
gcc1 = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
eri1 = gcc1.ao2mo()
orbspin = eri1.orbspin
nocc = mol.nelectron
nvir = mol.nao_nr() * 2 - nocc
t1r = numpy.random.random((nocc, nvir)) * .1
t2r = numpy.random.random((nocc, nocc, nvir, nvir)) * .1
t2r = t2r - t2r.transpose(1, 0, 2, 3)
t2r = t2r - t2r.transpose(0, 1, 3, 2)
l1r = numpy.random.random((nocc, nvir)) * .1
l2r = numpy.random.random((nocc, nocc, nvir, nvir)) * .1
l2r = l2r - l2r.transpose(1, 0, 2, 3)
l2r = l2r - l2r.transpose(0, 1, 3, 2)
t1r = addons.spin2spatial(t1r, orbspin)
t2r = addons.spin2spatial(t2r, orbspin)
t1r = addons.spatial2spin(t1r, orbspin)
t2r = addons.spatial2spin(t2r, orbspin)
l1r = addons.spin2spatial(l1r, orbspin)
l2r = addons.spin2spatial(l2r, orbspin)
l1r = addons.spatial2spin(l1r, orbspin)
l2r = addons.spatial2spin(l2r, orbspin)
imds = gccsd_lambda.make_intermediates(gcc1, t1r, t2r, eri1)
l1ref, l2ref = gccsd_lambda.update_lambda(gcc1, t1r, t2r, l1r, l2r,
eri1, imds)
t1 = addons.spin2spatial(t1r, orbspin)
t2 = addons.spin2spatial(t2r, orbspin)
l1 = addons.spin2spatial(l1r, orbspin)
l2 = addons.spin2spatial(l2r, orbspin)
imds = uccsd_lambda.make_intermediates(mycc, t1, t2, eris)
l1, l2 = uccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
self.assertAlmostEqual(
float(abs(addons.spatial2spin(l1, orbspin) - l1ref).max()), 0, 8)
self.assertAlmostEqual(
float(abs(addons.spatial2spin(l2, orbspin) - l2ref).max()), 0, 8)
l1ref = addons.spin2spatial(l1ref, orbspin)
l2ref = addons.spin2spatial(l2ref, orbspin)
self.assertAlmostEqual(abs(l1[0] - l1ref[0]).max(), 0, 8)
self.assertAlmostEqual(abs(l1[1] - l1ref[1]).max(), 0, 8)
self.assertAlmostEqual(abs(l2[0] - l2ref[0]).max(), 0, 8)
self.assertAlmostEqual(abs(l2[1] - l2ref[1]).max(), 0, 8)
self.assertAlmostEqual(abs(l2[2] - l2ref[2]).max(), 0, 8)
def to_ucisdvec(civec, nmo, nocc, orbspin):
'''Convert the GCISD coefficient vector to UCISD coefficient vector'''
c0, c1, c2 = cisdvec_to_amplitudes(civec, nmo, nocc)
c1 = spin2spatial(c1, orbspin)
c2 = spin2spatial(c2, orbspin)
ucisdvec = ucisd.amplitudes_to_cisdvec(c0, c1, c2)
unorm = numpy.linalg.norm(ucisdvec)
if unorm < 1e-2:
raise RuntimeError('GCISD vector corresponds to spin-flip excitation. '
'It cannot be converted to UCISD wfn.'
'norm(UCISD) = %s' % unorm)
elif unorm < 0.99:
warnings.warn('GCISD vector has spin-flip excitation. '
'They are ignored when converting to UCISD wfn. '
'norm(UCISD) = %s' % unorm)
return ucisdvec
def to_ucisdvec(civec, nmo, nocc, orbspin):
'''Convert the GCISD coefficient vector to UCISD coefficient vector'''
c0, c1, c2 = cisdvec_to_amplitudes(civec, nmo, nocc)
c1 = spin2spatial(c1, orbspin)
c2 = spin2spatial(c2, orbspin)
ucisdvec = ucisd.amplitudes_to_cisdvec(c0, c1, c2)
unorm = numpy.linalg.norm(ucisdvec)
if unorm < 1e-2:
raise RuntimeError('GCISD vector corresponds to spin-flip excitation. '
'It cannot be converted to UCISD wfn.'
'norm(UCISD) = %s' % unorm)
elif unorm < 0.99:
warnings.warn('GCISD vector has spin-flip excitation. '
'They are ignored when converting to UCISD wfn. '
'norm(UCISD) = %s' % unorm)
return ucisdvec
def test_update_lambda_real(self):
numpy.random.seed(21)
eris = mycc.ao2mo()
gcc1 = gccsd.GCCSD(scf.addons.convert_to_ghf(mf))
eri1 = gcc1.ao2mo()
orbspin = eri1.orbspin
nocc = mol.nelectron
nvir = mol.nao_nr()*2 - nocc
t1r = numpy.random.random((nocc,nvir))*.1
t2r = numpy.random.random((nocc,nocc,nvir,nvir))*.1
t2r = t2r - t2r.transpose(1,0,2,3)
t2r = t2r - t2r.transpose(0,1,3,2)
l1r = numpy.random.random((nocc,nvir))*.1
l2r = numpy.random.random((nocc,nocc,nvir,nvir))*.1
l2r = l2r - l2r.transpose(1,0,2,3)
l2r = l2r - l2r.transpose(0,1,3,2)
t1r = addons.spin2spatial(t1r, orbspin)
t2r = addons.spin2spatial(t2r, orbspin)
t1r = addons.spatial2spin(t1r, orbspin)
t2r = addons.spatial2spin(t2r, orbspin)
l1r = addons.spin2spatial(l1r, orbspin)
l2r = addons.spin2spatial(l2r, orbspin)
l1r = addons.spatial2spin(l1r, orbspin)
l2r = addons.spatial2spin(l2r, orbspin)
imds = gccsd_lambda.make_intermediates(gcc1, t1r, t2r, eri1)
l1ref, l2ref = gccsd_lambda.update_lambda(gcc1, t1r, t2r, l1r, l2r, eri1, imds)
t1 = addons.spin2spatial(t1r, orbspin)
t2 = addons.spin2spatial(t2r, orbspin)
l1 = addons.spin2spatial(l1r, orbspin)
l2 = addons.spin2spatial(l2r, orbspin)
imds = uccsd_lambda.make_intermediates(mycc, t1, t2, eris)
l1, l2 = uccsd_lambda.update_lambda(mycc, t1, t2, l1, l2, eris, imds)
self.assertAlmostEqual(float(abs(addons.spatial2spin(l1, orbspin)-l1ref).max()), 0, 8)
self.assertAlmostEqual(float(abs(addons.spatial2spin(l2, orbspin)-l2ref).max()), 0, 8)
l1ref = addons.spin2spatial(l1ref, orbspin)
l2ref = addons.spin2spatial(l2ref, orbspin)
self.assertAlmostEqual(abs(l1[0]-l1ref[0]).max(), 0, 8)
self.assertAlmostEqual(abs(l1[1]-l1ref[1]).max(), 0, 8)
self.assertAlmostEqual(abs(l2[0]-l2ref[0]).max(), 0, 8)
self.assertAlmostEqual(abs(l2[1]-l2ref[1]).max(), 0, 8)
self.assertAlmostEqual(abs(l2[2]-l2ref[2]).max(), 0, 8)
def spin2spatial(self, tx, orbspin=None):
if orbspin is None:
orbspin = getattr(self.mo_coeff, 'orbspin', None)
if orbspin is not None:
orbspin = orbspin[self.get_frozen_mask()]
return spin2spatial(tx, orbspin)
def spin2spatial(self, tx, orbspin=None):
if orbspin is None:
orbspin = getattr(self.mo_coeff, 'orbspin', None)
if orbspin is not None:
orbspin = orbspin[self.get_frozen_mask()]
return spin2spatial(tx, orbspin)
