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 check_frozen(frozen):
myci = ci.UCISD(mf)
myci.frozen = frozen
myci.nroots = 2
myci.kernel()
nocc = myci.nocc
nmo = myci.nmo
norb = mf.mo_coeff[0].shape[1]
nfroz = len(frozen[0])
cibra = (myci.ci[0] + myci.ci[1]) * numpy.sqrt(.5)
fcibra = ucisd.to_fcivec(cibra, norb, mol.nelec, myci.frozen)
fciket = ucisd.to_fcivec(myci.ci[1], norb, mol.nelec, myci.frozen)
fcidm1 = fci.direct_spin1.trans_rdm1s(fcibra, fciket, norb, mol.nelec)
cidm1 = myci.trans_rdm1(cibra, myci.ci[1], nmo, nocc)
self.assertAlmostEqual(abs(fcidm1[0]-cidm1[0]).max(), 0, 12)
self.assertAlmostEqual(abs(fcidm1[1]-cidm1[1]).max(), 0, 12)
def check_frozen(frozen):
myci = ci.UCISD(mf)
myci.frozen = frozen
myci.nroots = 2
myci.kernel()
nocc = myci.nocc
nmo = myci.nmo
norb = mf.mo_coeff[0].shape[1]
nfroz = len(frozen[0])
cibra = (myci.ci[0] + myci.ci[1]) * numpy.sqrt(.5)
fcibra = ucisd.to_fcivec(cibra, norb, mol.nelec, myci.frozen)
fciket = ucisd.to_fcivec(myci.ci[1], norb, mol.nelec, myci.frozen)
fcidm1 = fci.direct_spin1.trans_rdm1s(fcibra, fciket, norb, mol.nelec)
cidm1 = myci.trans_rdm1(cibra, myci.ci[1], nmo, nocc)
self.assertAlmostEqual(abs(fcidm1[0]-cidm1[0]).max(), 0, 12)
self.assertAlmostEqual(abs(fcidm1[1]-cidm1[1]).max(), 0, 12)
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_fcivec(cisdvec, nelec, orbspin, frozen=0):
assert(numpy.count_nonzero(orbspin == 0) ==
numpy.count_nonzero(orbspin == 1))
norb = len(orbspin)
frozen_mask = numpy.zeros(norb, dtype=bool)
if isinstance(frozen, (int, numpy.integer)):
frozen_mask[:frozen] = True
else:
frozen_mask[frozen] = True
frozen = (numpy.where(frozen_mask[orbspin == 0])[0],
numpy.where(frozen_mask[orbspin == 1])[0])
nelec = (numpy.count_nonzero(orbspin[:nelec] == 0),
numpy.count_nonzero(orbspin[:nelec] == 1))
orbspin = orbspin[~frozen_mask]
nmo = len(orbspin)
nocc = numpy.count_nonzero(~frozen_mask[:sum(nelec)])
ucisdvec = to_ucisdvec(cisdvec, nmo, nocc, orbspin)
return ucisd.to_fcivec(ucisdvec, norb//2, nelec, frozen)
def to_fcivec(cisdvec, nelec, orbspin, frozen=0):
assert(numpy.count_nonzero(orbspin == 0) ==
numpy.count_nonzero(orbspin == 1))
norb = len(orbspin)
frozen_mask = numpy.zeros(norb, dtype=bool)
if isinstance(frozen, (int, numpy.integer)):
frozen_mask[:frozen] = True
else:
frozen_mask[frozen] = True
frozen = (numpy.where(frozen_mask[orbspin == 0])[0],
numpy.where(frozen_mask[orbspin == 1])[0])
nelec = (numpy.count_nonzero(orbspin[:nelec] == 0),
numpy.count_nonzero(orbspin[:nelec] == 1))
orbspin = orbspin[~frozen_mask]
nmo = len(orbspin)
nocc = numpy.count_nonzero(~frozen_mask[:sum(nelec)])
ucisdvec = to_ucisdvec(cisdvec, nmo, nocc, orbspin)
return ucisd.to_fcivec(ucisdvec, norb//2, nelec, frozen)