def test_from_fcivec(self):
myci = scf.UHF(gto.M()).apply(ci.CISD)
nocca, noccb = nelec = (3,2)
nvira, nvirb = 5, 6
myci.nocc = nocc = nocca, noccb
nmo = 8
myci.nmo = (nmo,nmo)
numpy.random.seed(12)
civec = numpy.random.random(myci.vector_size())
ci0 = ucisd.to_fcivec(civec, nmo, nelec)
self.assertAlmostEqual(abs(civec-ucisd.from_fcivec(ci0, nmo, nelec)).max(), 0, 9)
nocc = 3
nvir = 5
nmo = nocc + nvir
c1a = numpy.random.random((nocc,nvir))
c1b = numpy.random.random((nocc,nvir))
c2aa = numpy.random.random((nocc,nocc,nvir,nvir))
c2bb = numpy.random.random((nocc,nocc,nvir,nvir))
c2ab = numpy.random.random((nocc,nocc,nvir,nvir))
c1 = (c1a, c1b)
c2 = (c2aa, c2ab, c2bb)
cisdvec = ucisd.amplitudes_to_cisdvec(1., c1, c2)
fcivec = ucisd.to_fcivec(cisdvec, nmo, nocc*2)
cisdvec1 = ucisd.from_fcivec(fcivec, nmo, nocc*2)
self.assertAlmostEqual(abs(cisdvec-cisdvec1).max(), 0, 12)
ci1 = ucisd.to_fcivec(cisdvec1, nmo, (nocc,nocc))
self.assertAlmostEqual(abs(fcivec-ci1).max(), 0, 12)
def test_from_fcivec(self):
myci = scf.UHF(gto.M()).apply(ci.CISD)
nocca, noccb = nelec = (3, 2)
nvira, nvirb = 5, 6
myci.nocc = nocc = nocca, noccb
nmo = 8
myci.nmo = (nmo, nmo)
numpy.random.seed(12)
civec = numpy.random.random(myci.vector_size())
ci0 = ucisd.to_fcivec(civec, nmo, nelec)
self.assertAlmostEqual(
abs(civec - ucisd.from_fcivec(ci0, nmo, nelec)).max(), 0, 9)
nocc = 3
nvir = 5
nmo = nocc + nvir
c1a = numpy.random.random((nocc, nvir))
c1b = numpy.random.random((nocc, nvir))
c2aa = numpy.random.random((nocc, nocc, nvir, nvir))
c2bb = numpy.random.random((nocc, nocc, nvir, nvir))
c2ab = numpy.random.random((nocc, nocc, nvir, nvir))
c1 = (c1a, c1b)
c2 = (c2aa, c2ab, c2bb)
cisdvec = ucisd.amplitudes_to_cisdvec(1., c1, c2)
fcivec = ucisd.to_fcivec(cisdvec, nmo, nocc * 2)
cisdvec1 = ucisd.from_fcivec(fcivec, nmo, nocc * 2)
self.assertAlmostEqual(abs(cisdvec - cisdvec1).max(), 0, 12)
ci1 = ucisd.to_fcivec(cisdvec1, nmo, (nocc, nocc))
self.assertAlmostEqual(abs(fcivec - ci1).max(), 0, 12)
def test_from_fcivec(self):
numpy.random.seed(12)
nocc = 3
nvir = 5
nmo = nocc + nvir
orbspin = numpy.zeros(nmo*2, dtype=int)
orbspin[1::2] = 1
c1a = numpy.random.random((nocc,nvir))
c1b = numpy.random.random((nocc,nvir))
c2aa = numpy.random.random((nocc,nocc,nvir,nvir))
c2bb = numpy.random.random((nocc,nocc,nvir,nvir))
c2ab = numpy.random.random((nocc,nocc,nvir,nvir))
c2ab = c2ab + c2ab.transpose(1,0,3,2)
c1 = gcisd.spatial2spin((c1a, c1b), orbspin)
c2 = gcisd.spatial2spin((c2aa, c2ab, c2bb), orbspin)
cisdvec = gcisd.amplitudes_to_cisdvec(1., c1, c2)
fcivec = gcisd.to_fcivec(cisdvec, nocc*2, orbspin)
cisdvec1 = gcisd.from_fcivec(fcivec, nocc*2, orbspin)
self.assertAlmostEqual(abs(cisdvec-cisdvec1).max(), 0, 12)
ci1 = gcisd.to_fcivec(cisdvec1, nocc*2, orbspin)
self.assertAlmostEqual(abs(fcivec-ci1).max(), 0, 12)
vec1 = gcisd.from_ucisdvec(ucisd.amplitudes_to_cisdvec(1, (c1a,c1b), (c2aa,c2ab,c2bb)),
nocc*2, orbspin)
self.assertAlmostEqual(abs(cisdvec - vec1).max(), 0, 12)
c1 = gcisd.spatial2spin((c1a, c1a), orbspin)
c2aa = c2ab - c2ab.transpose(1,0,2,3)
c2 = gcisd.spatial2spin((c2aa, c2ab, c2aa), orbspin)
cisdvec = gcisd.amplitudes_to_cisdvec(1., c1, c2)
vec1 = gcisd.from_rcisdvec(ci.cisd.amplitudes_to_cisdvec(1, c1a, c2ab), nocc*2, orbspin)
self.assertTrue(numpy.all(cisdvec == vec1))
def test_from_fcivec(self):
numpy.random.seed(12)
nocc = 3
nvir = 5
nmo = nocc + nvir
orbspin = numpy.zeros(nmo*2, dtype=int)
orbspin[1::2] = 1
c1a = numpy.random.random((nocc,nvir))
c1b = numpy.random.random((nocc,nvir))
c2aa = numpy.random.random((nocc,nocc,nvir,nvir))
c2bb = numpy.random.random((nocc,nocc,nvir,nvir))
c2ab = numpy.random.random((nocc,nocc,nvir,nvir))
c2ab = c2ab + c2ab.transpose(1,0,3,2)
c1 = gcisd.spatial2spin((c1a, c1b), orbspin)
c2 = gcisd.spatial2spin((c2aa, c2ab, c2bb), orbspin)
cisdvec = gcisd.amplitudes_to_cisdvec(1., c1, c2)
fcivec = gcisd.to_fcivec(cisdvec, nocc*2, orbspin)
cisdvec1 = gcisd.from_fcivec(fcivec, nocc*2, orbspin)
self.assertAlmostEqual(abs(cisdvec-cisdvec1).max(), 0, 12)
ci1 = gcisd.to_fcivec(cisdvec1, nocc*2, orbspin)
self.assertAlmostEqual(abs(fcivec-ci1).max(), 0, 12)
vec1 = gcisd.from_ucisdvec(ucisd.amplitudes_to_cisdvec(1, (c1a,c1b), (c2aa,c2ab,c2bb)),
nocc*2, orbspin)
self.assertAlmostEqual(abs(cisdvec - vec1).max(), 0, 12)
c1 = gcisd.spatial2spin((c1a, c1a), orbspin)
c2aa = c2ab - c2ab.transpose(1,0,2,3)
c2 = gcisd.spatial2spin((c2aa, c2ab, c2aa), orbspin)
cisdvec = gcisd.amplitudes_to_cisdvec(1., c1, c2)
vec1 = gcisd.from_rcisdvec(ci.cisd.amplitudes_to_cisdvec(1, c1a, c2ab), nocc*2, orbspin)
self.assertTrue(numpy.all(cisdvec == vec1))
def test_overlap(self):
nmo = 8
nocc = nocca, noccb = (4,3)
numpy.random.seed(2)
nvira, nvirb = nmo-nocca, nmo-noccb
cibra = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1),
(numpy.random.rand(nocca,nvira),
numpy.random.rand(noccb,nvirb)),
(numpy.random.rand(nocca,nocca,nvira,nvira),
numpy.random.rand(nocca,noccb,nvira,nvirb),
numpy.random.rand(noccb,noccb,nvirb,nvirb)))
ciket = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1),
(numpy.random.rand(nocca,nvira),
numpy.random.rand(noccb,nvirb)),
(numpy.random.rand(nocca,nocca,nvira,nvira),
numpy.random.rand(nocca,noccb,nvira,nvirb),
numpy.random.rand(noccb,noccb,nvirb,nvirb)))
fcibra = ucisd.to_fcivec(cibra, nmo, nocc)
fciket = ucisd.to_fcivec(ciket, nmo, nocc)
s_mo = numpy.random.random((nmo,nmo))
s0 = fci.addons.overlap(fcibra, fciket, nmo, nocc, s_mo)
s1 = ucisd.overlap(cibra, ciket, nmo, nocc, (s_mo, s_mo))
self.assertAlmostEqual(s1, s0, 9)
def test_overlap(self):
nmo = 8
nocc = nocca, noccb = (4, 3)
numpy.random.seed(2)
nvira, nvirb = nmo - nocca, nmo - noccb
cibra = ucisd.amplitudes_to_cisdvec(
numpy.random.rand(1),
(numpy.random.rand(nocca, nvira), numpy.random.rand(noccb, nvirb)),
(numpy.random.rand(nocca, nocca, nvira, nvira),
numpy.random.rand(nocca, noccb, nvira, nvirb),
numpy.random.rand(noccb, noccb, nvirb, nvirb)))
ciket = ucisd.amplitudes_to_cisdvec(
numpy.random.rand(1),
(numpy.random.rand(nocca, nvira), numpy.random.rand(noccb, nvirb)),
(numpy.random.rand(nocca, nocca, nvira, nvira),
numpy.random.rand(nocca, noccb, nvira, nvirb),
numpy.random.rand(noccb, noccb, nvirb, nvirb)))
fcibra = ucisd.to_fcivec(cibra, nmo, nocc)
fciket = ucisd.to_fcivec(ciket, nmo, nocc)
s_mo = numpy.random.random((nmo, nmo))
s0 = fci.addons.overlap(fcibra, fciket, nmo, nocc, s_mo)
s1 = ucisd.overlap(cibra, ciket, nmo, nocc, (s_mo, s_mo))
self.assertAlmostEqual(s1, s0, 9)
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
