def kernel(self, h1e, eri, norb, nelec, ci0=None,
tol=None, lindep=None, max_cycle=None, max_space=None,
nroots=None, davidson_only=None, pspace_size=None,
orbsym=None, wfnsym=None, ecore=0, **kwargs):
if nroots is None: nroots = self.nroots
if orbsym is None: orbsym = self.orbsym
if wfnsym is None: wfnsym = self.wfnsym
if self.verbose >= logger.WARN:
self.check_sanity()
with lib.temporary_env(self, orbsym=orbsym, wfnsym=wfnsym):
e, c = selected_ci.kernel_float_space(self, h1e, eri, norb, nelec, ci0,
tol, lindep, max_cycle, max_space,
nroots, davidson_only, ecore=ecore,
**kwargs)
if wfnsym is not None:
wfnsym0 = self.guess_wfnsym(norb, nelec, ci0, orbsym, wfnsym, **kwargs)
strsa, strsb = c._strs
if nroots > 1:
for i, ci in enumerate(c):
ci = addons._symmetrize_wfn(ci, strsa, strsb, self.orbsym, wfnsym0)
c[i] = selected_ci._as_SCIvector(ci, c._strs)
else:
ci = addons._symmetrize_wfn(c, strsa, strsb, self.orbsym, wfnsym0)
c = selected_ci._as_SCIvector(ci, c._strs)
self.eci, self.ci = e, c
return e, c
def test_rdm(self):
norb, nelec = 10, 4
strs = cistring.gen_strings4orblist(range(norb), nelec)
numpy.random.seed(11)
mask = numpy.random.random(len(strs)) > .6
strsa = strs[mask]
mask = numpy.random.random(len(strs)) > .7
strsb = strs[mask]
ci_strs = (strsa, strsb)
ci_coeff = selected_ci._as_SCIvector(
numpy.random.random((len(strsa), len(strsb))), ci_strs)
ci0 = selected_ci.to_fci(ci_coeff, norb, (nelec, nelec))
dm1ref, dm2ref = direct_spin1.make_rdm12s(ci0, norb, (nelec, nelec))
dm1 = selected_ci.make_rdm1s(ci_coeff, norb, (nelec, nelec))
self.assertAlmostEqual(abs(dm1[0] - dm1ref[0]).sum(), 0, 9)
self.assertAlmostEqual(abs(dm1[1] - dm1ref[1]).sum(), 0, 9)
dm2 = selected_ci.make_rdm2s(ci_coeff, norb, (nelec, nelec))
self.assertAlmostEqual(abs(dm2[0] - dm2ref[0]).sum(), 0, 9)
self.assertAlmostEqual(abs(dm2[1] - dm2ref[1]).sum(), 0, 9)
self.assertAlmostEqual(abs(dm2[2] - dm2ref[2]).sum(), 0, 9)
ci1_coeff = selected_ci._as_SCIvector(
numpy.random.random((len(strsa), len(strsb))), ci_strs)
ci1 = selected_ci.to_fci(ci1_coeff, norb, (nelec, nelec))
dm1ref, dm2ref = direct_spin1.trans_rdm12s(ci1, ci0, norb,
(nelec, nelec))
dm1 = selected_ci.trans_rdm1s(ci1_coeff, ci_coeff, norb,
(nelec, nelec))
self.assertAlmostEqual(abs(dm1[0] - dm1ref[0]).sum(), 0, 9)
self.assertAlmostEqual(abs(dm1[1] - dm1ref[1]).sum(), 0, 9)
def test_rdm_2e(self):
norb, nelec = 10, 1
strs = cistring.make_strings(range(norb), nelec)
numpy.random.seed(11)
mask = numpy.random.random(len(strs)) > .6
strsa = strs[mask]
mask = numpy.random.random(len(strs)) > .7
strsb = strs[mask]
ci_strs = (strsa, strsb)
ci_coeff = selected_ci._as_SCIvector(numpy.random.random((len(strsa),len(strsb))), ci_strs)
ci0 = selected_ci.to_fci(ci_coeff, norb, (nelec,nelec))
dm1ref, dm2ref = direct_spin1.make_rdm12s(ci0, norb, (nelec,nelec))
dm1 = selected_ci.make_rdm1s(ci_coeff, norb, (nelec,nelec))
self.assertAlmostEqual(abs(dm1[0]-dm1ref[0]).sum(), 0, 9)
self.assertAlmostEqual(abs(dm1[1]-dm1ref[1]).sum(), 0, 9)
dm2 = selected_ci.make_rdm2s(ci_coeff, norb, (nelec,nelec))
self.assertAlmostEqual(abs(dm2[0]-dm2ref[0]).sum(), 0, 9)
self.assertAlmostEqual(abs(dm2[1]-dm2ref[1]).sum(), 0, 9)
self.assertAlmostEqual(abs(dm2[2]-dm2ref[2]).sum(), 0, 9)
ci1_coeff = selected_ci._as_SCIvector(numpy.random.random((len(strsa),len(strsb))), ci_strs)
ci1 = selected_ci.to_fci(ci1_coeff, norb, (nelec,nelec))
dm1ref, dm2ref = direct_spin1.trans_rdm12s(ci1, ci0, norb, (nelec,nelec))
dm1 = selected_ci.trans_rdm1s(ci1_coeff, ci_coeff, norb, (nelec,nelec))
self.assertAlmostEqual(abs(dm1[0]-dm1ref[0]).sum(), 0, 9)
self.assertAlmostEqual(abs(dm1[1]-dm1ref[1]).sum(), 0, 9)
def kernel(self,
h1e,
eri,
norb,
nelec,
ci0=None,
tol=None,
lindep=None,
max_cycle=None,
max_space=None,
nroots=None,
davidson_only=None,
pspace_size=None,
orbsym=None,
wfnsym=None,
ecore=0,
**kwargs):
if nroots is None: nroots = self.nroots
if orbsym is None: orbsym = self.orbsym
if wfnsym is None: wfnsym = self.wfnsym
if self.verbose >= logger.WARN:
self.check_sanity()
with lib.temporary_env(self, orbsym=orbsym, wfnsym=wfnsym):
e, c = selected_ci.kernel_float_space(self,
h1e,
eri,
norb,
nelec,
ci0,
tol,
lindep,
max_cycle,
max_space,
nroots,
davidson_only,
ecore=ecore,
**kwargs)
if wfnsym is not None:
wfnsym0 = self.guess_wfnsym(norb, nelec, ci0, orbsym, wfnsym,
**kwargs)
strsa, strsb = c._strs
if nroots > 1:
for i, ci in enumerate(c):
ci = addons._symmetrize_wfn(ci, strsa, strsb,
self.orbsym, wfnsym0)
c[i] = selected_ci._as_SCIvector(ci, c._strs)
else:
ci = addons._symmetrize_wfn(c, strsa, strsb, self.orbsym,
wfnsym0)
c = selected_ci._as_SCIvector(ci, c._strs)
self.eci, self.ci = e, c
return e, c
def test_contract_2e_symm(self):
norb, nelec = 7, (4, 4)
strs = cistring.gen_strings4orblist(range(norb), nelec[0])
numpy.random.seed(11)
mask = numpy.random.random(len(strs)) > .3
strsa = strs[mask]
mask = numpy.random.random(len(strs)) > .2
strsb = strs[mask]
ci_strs = (strsa, strsb)
civec_strs = selected_ci._as_SCIvector(
numpy.random.random((len(strsa), len(strsb))), ci_strs)
orbsym = (numpy.random.random(norb) * 4).astype(int)
nn = norb * (norb + 1) // 2
eri = ao2mo.restore(1,
(numpy.random.random(nn * (nn + 1) // 2) - .2)**3,
norb)
oosym = orbsym[:, None] ^ orbsym
oosym = oosym.reshape(-1, 1) ^ oosym.ravel()
eri[oosym.reshape([norb] * 4) != 0] = 0
ci0 = fci.selected_ci.to_fci(civec_strs, norb, nelec)
ci0 = fci.addons.symmetrize_wfn(ci0, norb, nelec, orbsym)
civec_strs = fci.selected_ci.from_fci(ci0, civec_strs._strs, norb,
nelec)
e1 = numpy.dot(
civec_strs.ravel(),
selected_ci_symm.contract_2e(eri,
civec_strs,
norb,
nelec,
orbsym=orbsym).ravel())
e2 = numpy.dot(
ci0.ravel(),
direct_spin1_symm.contract_2e(eri, ci0, norb, nelec,
orbsym=orbsym).ravel())
self.assertAlmostEqual(e1, e2, 9)
def test_spin0_contract_2e_symm(self):
norb, nelec = 7, (4,4)
strs = cistring.make_strings(range(norb), nelec[0])
numpy.random.seed(11)
mask = numpy.random.random(len(strs)) > .3
strsa = strs[mask]
ci_strs = (strsa, strsa)
na = len(strsa)
ci_coeff = numpy.random.random((na,na))
ci_coeff = ci_coeff + ci_coeff.T
civec_strs = selected_ci._as_SCIvector(ci_coeff, ci_strs)
orbsym = (numpy.random.random(norb) * 4).astype(int)
nn = norb*(norb+1)//2
eri = ao2mo.restore(1, (numpy.random.random(nn*(nn+1)//2)-.2)**3, norb)
oosym = orbsym[:,None] ^ orbsym
oosym = oosym.reshape(-1,1) ^ oosym.ravel()
eri[oosym.reshape([norb]*4)!=0] = 0
ci0 = fci.selected_ci.to_fci(civec_strs, norb, nelec)
ci0 = fci.addons.symmetrize_wfn(ci0, norb, nelec, orbsym)
civec_strs = fci.selected_ci.from_fci(ci0, civec_strs._strs, norb, nelec)
myci = selected_ci_spin0_symm.SCI()
e1 = numpy.dot(civec_strs.ravel(), myci.contract_2e(eri, civec_strs, norb, nelec, orbsym=orbsym).ravel())
e2 = numpy.dot(ci0.ravel(), direct_spin1_symm.contract_2e(eri, ci0, norb, nelec, orbsym=orbsym).ravel())
self.assertAlmostEqual(e1, e2, 9)
def test_guess_wfnsym(self):
norb, nelec = 7, (4, 4)
strs = cistring.make_strings(range(norb), nelec[0])
numpy.random.seed(11)
mask = numpy.random.random(len(strs)) > .3
strsa = strs[mask]
mask = numpy.random.random(len(strs)) > .2
strsb = strs[mask]
ci_strs = (strsa, strsb)
ci0 = selected_ci._as_SCIvector(
numpy.random.random((len(strsa), len(strsb))), ci_strs)
fake_mol = gto.M()
fake_mol.groupname = 'C2v'
cis = selected_ci_symm.SelectedCI(fake_mol)
cis.orbsym = orbsym = (numpy.random.random(norb) * 4).astype(int)
self.assertEqual(cis.guess_wfnsym(norb, nelec), 0)
self.assertEqual(cis.guess_wfnsym(norb, nelec, ci0), 3)
self.assertEqual(cis.guess_wfnsym(norb, nelec, ci0, wfnsym=0), 0)
self.assertEqual(cis.guess_wfnsym(norb, nelec, ci0, wfnsym='B2'), 3)
ci0[:] = 0
self.assertRaises(RuntimeError,
cis.guess_wfnsym,
norb,
nelec,
ci0,
wfnsym=1)
def get_init_guess(self, ci_strs, norb, nelec, nroots, hdiag):
'''Initial guess is the single Slater determinant
'''
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, self.wfnsym)
airreps = direct_spin1_symm._gen_strs_irrep(ci_strs[0], self.orbsym)
birreps = direct_spin1_symm._gen_strs_irrep(ci_strs[1], self.orbsym)
ci0 = direct_spin1_symm._get_init_guess(airreps, birreps,
nroots, hdiag, self.orbsym, wfnsym)
return [selected_ci._as_SCIvector(x, ci_strs) for x in ci0]
def get_init_guess(self, ci_strs, norb, nelec, nroots, hdiag):
'''Initial guess is the single Slater determinant
'''
wfnsym = direct_spin1_symm._id_wfnsym(self, norb, nelec, self.orbsym,
self.wfnsym)
airreps = direct_spin1_symm._gen_strs_irrep(ci_strs[0], self.orbsym)
birreps = direct_spin1_symm._gen_strs_irrep(ci_strs[1], self.orbsym)
ci0 = direct_spin1_symm._get_init_guess(airreps, birreps,
nroots, hdiag, self.orbsym, wfnsym)
return [selected_ci._as_SCIvector(x, ci_strs) for x in ci0]
def contract_2e(self, eri, civec_strs, norb, nelec, link_index=None,
orbsym=None, **kwargs):
if orbsym is None:
orbsym = self.orbsym
if getattr(civec_strs, '_strs', None) is not None:
self._strs = civec_strs._strs
else:
assert(civec_strs.size == len(self._strs[0])*len(self._strs[1]))
civec_strs = selected_ci._as_SCIvector(civec_strs, self._strs)
return contract_2e(eri, civec_strs, norb, nelec, link_index, orbsym)
def contract_2e(self, eri, civec_strs, norb, nelec, link_index=None, **kwargs):
# The argument civec_strs is a CI vector in function FCISolver.contract_2e.
# Save and patch self._strs to make this contract_2e function compatible to
# FCISolver.contract_2e.
if hasattr(civec_strs, '_strs'):
self._strs = civec_strs._strs
else:
assert(civec_strs.size == len(self._strs[0])*len(self._strs[1]))
civec_strs = selected_ci._as_SCIvector(civec_strs, self._strs)
return contract_2e(eri, civec_strs, norb, nelec, link_index)
def contract_2e(self, eri, civec_strs, norb, nelec, link_index=None, **kwargs):
# The argument civec_strs is a CI vector in function FCISolver.contract_2e.
# Save and patch self._strs to make this contract_2e function compatible to
# FCISolver.contract_2e.
if getattr(civec_strs, '_strs', None) is not None:
self._strs = civec_strs._strs
else:
assert(civec_strs.size == len(self._strs[0])*len(self._strs[1]))
civec_strs = selected_ci._as_SCIvector(civec_strs, self._strs)
return contract_2e(eri, civec_strs, norb, nelec, link_index)
def test_spin0_contract(self):
myci = selected_ci_spin0.SCI()
civec_strs = selected_ci._as_SCIvector(spin0_ci_coeff, spin0_ci_strs)
ci0 = selected_ci.to_fci(civec_strs, norb, nelec)
e1 = numpy.dot(civec_strs.ravel(), myci.contract_2e(eri, civec_strs, norb, nelec).ravel())
eref = numpy.dot(ci0.ravel(), direct_spin1.contract_2e(eri, ci0, norb, nelec).ravel())
self.assertAlmostEqual(e1, eref, 9)
e2 = numpy.dot(civec_strs.ravel(), myci.contract_2e(eri, spin0_ci_coeff, norb, nelec).ravel())
self.assertAlmostEqual(e2, eref, 9)
def contract_2e(self, eri, civec_strs, norb, nelec, link_index=None,
orbsym=None, **kwargs):
if orbsym is None:
orbsym = self.orbsym
if hasattr(civec_strs, '_strs'):
self._strs = civec_strs._strs
else:
assert(civec_strs.size == len(self._strs[0])*len(self._strs[1]))
civec_strs = selected_ci._as_SCIvector(civec_strs, self._strs)
return contract_2e(eri, civec_strs, norb, nelec, link_index, orbsym)
def contract_2e(eri, civec_strs, norb, nelec, link_index=None, orbsym=None):
ci_coeff, nelec, ci_strs = selected_ci._unpack(civec_strs, nelec)
if link_index is None:
link_index = selected_ci._all_linkstr_index(ci_strs, norb, nelec)
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
na, nlinka = nb, nlinkb = cd_indexa.shape[:2]
eri = ao2mo.restore(1, eri, norb)
eri1 = eri.transpose(0, 2, 1, 3) - eri.transpose(0, 2, 3, 1)
idx, idy = numpy.tril_indices(norb, -1)
idx = idx * norb + idy
eri1 = lib.take_2d(eri1.reshape(norb**2, -1), idx, idx) * 2
lib.transpose_sum(eri1, inplace=True)
eri1 *= .5
eri1, dd_indexa, dimirrep = selected_ci_symm.reorder4irrep(
eri1, norb, dd_indexa, orbsym, -1)
fcivec = ci_coeff.reshape(na, nb)
ci1 = numpy.zeros_like(fcivec)
# (aa|aa)
if nelec[0] > 1:
ma, mlinka = mb, mlinkb = dd_indexa.shape[:2]
libfci.SCIcontract_2e_aaaa_symm(
eri1.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb), ctypes.c_int(ma),
ctypes.c_int(mlinka), dd_indexa.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
h_ps = numpy.einsum('pqqs->ps', eri) * (.5 / nelec[0])
eri1 = eri.copy()
for k in range(norb):
eri1[:, :, k, k] += h_ps
eri1[k, k, :, :] += h_ps
eri1 = ao2mo.restore(4, eri1, norb)
lib.transpose_sum(eri1, inplace=True)
eri1 *= .5
eri1, cd_indexa, dimirrep = selected_ci_symm.reorder4irrep(
eri1, norb, cd_indexa, orbsym)
# (bb|aa)
libfci.SCIcontract_2e_bbaa_symm(eri1.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb), ctypes.c_int(na),
ctypes.c_int(nb), ctypes.c_int(nlinka),
ctypes.c_int(nlinkb),
cd_indexa.ctypes.data_as(ctypes.c_void_p),
cd_indexa.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
lib.transpose_sum(ci1, inplace=True)
return selected_ci._as_SCIvector(ci1.reshape(ci_coeff.shape), ci_strs)
def contract_2e(eri, civec_strs, norb, nelec, link_index=None, orbsym=None):
ci_coeff, nelec, ci_strs = selected_ci._unpack(civec_strs, nelec)
if link_index is None:
link_index = selected_ci._all_linkstr_index(ci_strs, norb, nelec)
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
na, nlinka = nb, nlinkb = cd_indexa.shape[:2]
eri = ao2mo.restore(1, eri, norb)
eri1 = eri.transpose(0,2,1,3) - eri.transpose(0,2,3,1)
idx,idy = numpy.tril_indices(norb, -1)
idx = idx * norb + idy
eri1 = lib.take_2d(eri1.reshape(norb**2,-1), idx, idx) * 2
lib.transpose_sum(eri1, inplace=True)
eri1 *= .5
eri1, dd_indexa, dimirrep = selected_ci_symm.reorder4irrep(eri1, norb, dd_indexa, orbsym, -1)
fcivec = ci_coeff.reshape(na,nb)
ci1 = numpy.zeros_like(fcivec)
# (aa|aa)
if nelec[0] > 1:
ma, mlinka = mb, mlinkb = dd_indexa.shape[:2]
libfci.SCIcontract_2e_aaaa_symm(eri1.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb),
ctypes.c_int(ma), ctypes.c_int(mlinka),
dd_indexa.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
h_ps = numpy.einsum('pqqs->ps', eri) * (.5/nelec[0])
eri1 = eri.copy()
for k in range(norb):
eri1[:,:,k,k] += h_ps
eri1[k,k,:,:] += h_ps
eri1 = ao2mo.restore(4, eri1, norb)
lib.transpose_sum(eri1, inplace=True)
eri1 *= .5
eri1, cd_indexa, dimirrep = selected_ci_symm.reorder4irrep(eri1, norb, cd_indexa, orbsym)
# (bb|aa)
libfci.SCIcontract_2e_bbaa_symm(eri1.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb),
ctypes.c_int(nlinka), ctypes.c_int(nlinkb),
cd_indexa.ctypes.data_as(ctypes.c_void_p),
cd_indexa.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
lib.transpose_sum(ci1, inplace=True)
return selected_ci._as_SCIvector(ci1.reshape(ci_coeff.shape), ci_strs)
def test_spin_square(self):
norb, nelec = 10, 4
strs = cistring.make_strings(range(norb), nelec)
numpy.random.seed(11)
mask = numpy.random.random(len(strs)) > .6
strsa = strs[mask]
mask = numpy.random.random(len(strs)) > .7
strsb = strs[mask]
ci_strs = (strsa, strsb)
ci_coeff = selected_ci._as_SCIvector(numpy.random.random((len(strsa),len(strsb))), ci_strs)
ci0 = selected_ci.to_fci(ci_coeff, norb, (nelec,nelec))
ss0 = selected_ci.spin_square(ci_coeff, norb, (nelec,nelec))
ss1 = spin_op.spin_square0(ci0, norb, (nelec,nelec))
self.assertAlmostEqual(ss0[0], ss1[0], 9)
def test_contract_2e_1(self):
myci = selected_ci.SCI()
nelec = (4,3)
strsa = cistring.make_strings(range(norb), nelec[0])
strsb = cistring.make_strings(range(norb), nelec[1])
ci0 = selected_ci._as_SCIvector(numpy.random.random((len(strsa),len(strsb))), (strsa,strsb))
h2 = ao2mo.restore(1, eri, norb)
c1 = myci.contract_2e(h2, ci0, norb, nelec)
c2 = direct_spin1.contract_2e(h2, ci0, norb, nelec)
self.assertAlmostEqual(float(abs(c1-c2).sum()), 0, 9)
dm1_1 = myci.make_rdm1(c1, norb, nelec)
dm1_2 = direct_spin1.make_rdm1(c2, norb, nelec)
self.assertAlmostEqual(abs(dm1_1 - dm1_2).sum(), 0, 9)
dm2_1 = myci.make_rdm12(c1, norb, nelec)[1]
dm2_2 = direct_spin1.make_rdm12(c2, norb, nelec)[1]
self.assertAlmostEqual(abs(dm2_1 - dm2_2).sum(), 0, 9)
def setUpModule():
global ci_strs, ci_coeff, civec_strs, eri, h1, spin0_ci_strs, spin0_ci_coeff
global norb, nelec
norb = 6
nelec = 6
na = cistring.num_strings(norb, nelec // 2)
ci_strs = [[0b111, 0b1011, 0b10101], [0b111, 0b1011, 0b1101]]
numpy.random.seed(12)
ci_coeff = (numpy.random.random(
(len(ci_strs[0]), len(ci_strs[1]))) - .2)**3
civec_strs = selected_ci._as_SCIvector(ci_coeff, ci_strs)
nn = norb * (norb + 1) // 2
eri = (numpy.random.random(nn * (nn + 1) // 2) - .2)**3
h1 = numpy.random.random((norb, norb))
h1 = h1 + h1.T
spin0_ci_strs = [[0b111, 0b1011, 0b10101], [0b111, 0b1011, 0b10101]]
spin0_ci_coeff = ci_coeff + ci_coeff.T
def enlarge_space(myci, civec_strs, eri, norb, nelec):
if isinstance(civec_strs, (tuple, list)):
nelec, (strsa, strsb) = selected_ci._unpack(civec_strs[0], nelec)[1:]
ci_coeff = lib.asarray(civec_strs)
else:
ci_coeff, nelec, (strsa,
strsb) = selected_ci._unpack(civec_strs, nelec)
na = nb = len(strsa)
ci0 = ci_coeff.reshape(-1, na, nb)
abs_ci = abs(ci0).max(axis=0)
eri = ao2mo.restore(1, eri, norb)
eri_pq_max = abs(eri.reshape(norb**2, -1)).max(axis=1).reshape(norb, norb)
civec_a_max = abs_ci.max(axis=1)
ci_aidx = numpy.where(civec_a_max > myci.ci_coeff_cutoff)[0]
civec_a_max = civec_a_max[ci_aidx]
strsa = strsa[ci_aidx]
strsa_add = selected_ci.select_strs(myci, eri, eri_pq_max, civec_a_max,
strsa, norb, nelec[0])
strsa = numpy.append(strsa, strsa_add)
aidx = numpy.argsort(strsa)
strsa = strsa[aidx]
aidx = numpy.where(aidx < len(ci_aidx))[0]
ci_bidx = ci_aidx
strsb = strsa
bidx = aidx
ma = mb = len(strsa)
cs = []
for i in range(ci0.shape[0]):
ci1 = numpy.zeros((ma, mb))
tmp = lib.take_2d(ci0[i], ci_aidx, ci_bidx)
lib.takebak_2d(ci1, tmp, aidx, bidx)
cs.append(selected_ci._as_SCIvector(ci1, (strsa, strsb)))
if ci_coeff[0].ndim == 0 or ci_coeff[0].shape[-1] != nb:
cs = [c.ravel() for c in cs]
if (isinstance(ci_coeff, numpy.ndarray) and ci_coeff.shape[0] == na
or ci_coeff.shape[0] == na * nb):
cs = cs[0]
return cs
def enlarge_space(myci, civec_strs, eri, norb, nelec):
if isinstance(civec_strs, (tuple, list)):
nelec, (strsa, strsb) = selected_ci._unpack(civec_strs[0], nelec)[1:]
ci_coeff = lib.asarray(civec_strs)
else:
ci_coeff, nelec, (strsa, strsb) = selected_ci._unpack(civec_strs, nelec)
na = nb = len(strsa)
ci0 = ci_coeff.reshape(-1,na,nb)
abs_ci = abs(ci0).max(axis=0)
eri = ao2mo.restore(1, eri, norb)
eri_pq_max = abs(eri.reshape(norb**2,-1)).max(axis=1).reshape(norb,norb)
civec_a_max = abs_ci.max(axis=1)
ci_aidx = numpy.where(civec_a_max > myci.ci_coeff_cutoff)[0]
civec_a_max = civec_a_max[ci_aidx]
strsa = strsa[ci_aidx]
strsa_add = selected_ci.select_strs(myci, eri, eri_pq_max, civec_a_max, strsa, norb, nelec[0])
strsa = numpy.append(strsa, strsa_add)
aidx = numpy.argsort(strsa)
strsa = strsa[aidx]
aidx = numpy.where(aidx < len(ci_aidx))[0]
ci_bidx = ci_aidx
strsb = strsa
bidx = aidx
ma = mb = len(strsa)
cs = []
for i in range(ci0.shape[0]):
ci1 = numpy.zeros((ma,mb))
tmp = lib.take_2d(ci0[i], ci_aidx, ci_bidx)
lib.takebak_2d(ci1, tmp, aidx, bidx)
cs.append(selected_ci._as_SCIvector(ci1, (strsa,strsb)))
if ci_coeff[0].ndim == 0 or ci_coeff[0].shape[-1] != nb:
cs = [c.ravel() for c in cs]
if (isinstance(ci_coeff, numpy.ndarray) and
ci_coeff.shape[0] == na or ci_coeff.shape[0] == na*nb):
cs = cs[0]
return cs
from pyscf.fci import direct_spin1
from pyscf.fci import direct_spin1_symm
from pyscf.fci import selected_ci
from pyscf.fci import selected_ci_symm
from pyscf.fci import spin_op
from pyscf.fci import selected_ci_spin0
from pyscf.fci import selected_ci_spin0_symm
from pyscf.fci import selected_ci_slow
norb = 6
nelec = 6
na = cistring.num_strings(norb, nelec//2)
ci_strs = [[0b111, 0b1011, 0b10101], [0b111, 0b1011, 0b1101]]
numpy.random.seed(12)
ci_coeff = (numpy.random.random((len(ci_strs[0]),len(ci_strs[1])))-.2)**3
civec_strs = selected_ci._as_SCIvector(ci_coeff, ci_strs)
nn = norb*(norb+1)//2
eri = (numpy.random.random(nn*(nn+1)//2)-.2)**3
h1 = numpy.random.random((norb,norb))
h1 = h1 + h1.T
spin0_ci_strs = [[0b111, 0b1011, 0b10101], [0b111, 0b1011, 0b10101]]
spin0_ci_coeff = ci_coeff + ci_coeff.T
def finger(a):
return numpy.dot(a.ravel(), numpy.cos(numpy.arange(a.size)))
def tearDownModule():
global ci_strs, ci_coeff, civec_strs, eri, h1, spin0_ci_strs, spin0_ci_coeff
del ci_strs, ci_coeff, civec_strs, eri, h1, spin0_ci_strs, spin0_ci_coeff
from functools import reduce
from pyscf import gto
from pyscf import scf
from pyscf import ao2mo
from pyscf import symm
from pyscf.fci import cistring
norb, nelec = 7, (4, 4)
strs = cistring.gen_strings4orblist(range(norb), nelec[0])
numpy.random.seed(11)
mask = numpy.random.random(len(strs)) > .3
strsa = strs[mask]
mask = numpy.random.random(len(strs)) > .2
strsb = strs[mask]
ci_strs = (strsa, strsb)
civec_strs = selected_ci._as_SCIvector(
numpy.random.random((len(strsa), len(strsb))), ci_strs)
orbsym = (numpy.random.random(norb) * 4).astype(int)
nn = norb * (norb + 1) // 2
eri = (numpy.random.random(nn * (nn + 1) // 2) - .2)**3
ci0 = selected_ci.to_fci(civec_strs, norb, nelec)
ci0 = addons.symmetrize_wfn(ci0, norb, nelec, orbsym)
civec_strs = selected_ci.from_fci(ci0, civec_strs._strs, norb, nelec)
e1 = numpy.dot(
civec_strs.ravel(),
contract_2e(eri, civec_strs, norb, nelec, orbsym=orbsym).ravel())
e2 = numpy.dot(
ci0.ravel(),
direct_spin1_symm.contract_2e(eri, ci0, norb, nelec,
orbsym=orbsym).ravel())
print(e1 - e2)
def contract_2e(eri, civec_strs, norb, nelec, link_index=None, orbsym=None):
ci_coeff, nelec, ci_strs = selected_ci._unpack(civec_strs, nelec)
if link_index is None:
link_index = selected_ci._all_linkstr_index(ci_strs, norb, nelec)
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
na, nlinka = cd_indexa.shape[:2]
nb, nlinkb = cd_indexb.shape[:2]
ma, mlinka = dd_indexa.shape[:2]
mb, mlinkb = dd_indexb.shape[:2]
eri = ao2mo.restore(1, eri, norb)
eri1 = eri.transpose(0, 2, 1, 3) - eri.transpose(0, 2, 3, 1)
idx, idy = numpy.tril_indices(norb, -1)
idx = idx * norb + idy
eri1 = lib.take_2d(eri1.reshape(norb**2, -1), idx, idx) * 2
eri1, dd_indexa, dimirrep = reorder4irrep(eri1, norb, dd_indexa, orbsym,
-1)
dd_indexb = reorder4irrep(eri1, norb, dd_indexb, orbsym, -1)[1]
fcivec = ci_coeff.reshape(na, nb)
# (bb|bb)
if nelec[1] > 1:
fcivecT = lib.transpose(fcivec)
ci1T = numpy.zeros((nb, na))
libfci.SCIcontract_2e_aaaa_symm(
eri1.ctypes.data_as(ctypes.c_void_p),
fcivecT.ctypes.data_as(ctypes.c_void_p),
ci1T.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(norb),
ctypes.c_int(nb), ctypes.c_int(na), ctypes.c_int(mb),
ctypes.c_int(mlinkb), dd_indexb.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
ci1 = lib.transpose(ci1T, out=fcivecT)
else:
ci1 = numpy.zeros_like(fcivec)
# (aa|aa)
if nelec[0] > 1:
libfci.SCIcontract_2e_aaaa_symm(
eri1.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb), ctypes.c_int(ma),
ctypes.c_int(mlinka), dd_indexa.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
h_ps = numpy.einsum('pqqs->ps', eri)
eri1 = eri * 2
for k in range(norb):
eri1[:, :, k, k] += h_ps / nelec[0]
eri1[k, k, :, :] += h_ps / nelec[1]
eri1 = ao2mo.restore(4, eri1, norb)
eri1, cd_indexa, dimirrep = reorder4irrep(eri1, norb, cd_indexa, orbsym)
cd_indexb = reorder4irrep(eri1, norb, cd_indexb, orbsym)[1]
# (bb|aa)
libfci.SCIcontract_2e_bbaa_symm(eri1.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
ci1.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(norb), ctypes.c_int(na),
ctypes.c_int(nb), ctypes.c_int(nlinka),
ctypes.c_int(nlinkb),
cd_indexa.ctypes.data_as(ctypes.c_void_p),
cd_indexb.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
return selected_ci._as_SCIvector(ci1.reshape(ci_coeff.shape), ci_strs)
from functools import reduce
from pyscf import gto
from pyscf import scf
from pyscf import ao2mo
from pyscf import symm
from pyscf.fci import cistring
norb, nelec = 7, (4,4)
strs = cistring.gen_strings4orblist(range(norb), nelec[0])
numpy.random.seed(11)
mask = numpy.random.random(len(strs)) > .3
strsa = strs[mask]
mask = numpy.random.random(len(strs)) > .2
strsb = strs[mask]
ci_strs = (strsa, strsb)
civec_strs = selected_ci._as_SCIvector(numpy.random.random((len(strsa),len(strsb))), ci_strs)
orbsym = (numpy.random.random(norb) * 4).astype(int)
nn = norb*(norb+1)//2
eri = (numpy.random.random(nn*(nn+1)//2)-.2)**3
ci0 = selected_ci.to_fci(civec_strs, norb, nelec)
ci0 = addons.symmetrize_wfn(ci0, norb, nelec, orbsym)
civec_strs = selected_ci.from_fci(ci0, civec_strs._strs, norb, nelec)
e1 = numpy.dot(civec_strs.ravel(), contract_2e(eri, civec_strs, norb, nelec, orbsym=orbsym).ravel())
e2 = numpy.dot(ci0.ravel(), direct_spin1_symm.contract_2e(eri, ci0, norb, nelec, orbsym=orbsym).ravel())
print(e1-e2)
mol = gto.Mole()
mol.verbose = 0
mol.output = None
mol.atom = [
from pyscf import fci
from pyscf import lib
from pyscf.fci import cistring
from pyscf.fci import direct_spin1
from pyscf.fci import direct_spin1_symm
from pyscf.fci import selected_ci
from pyscf.fci import selected_ci_symm
from pyscf.fci import spin_op
norb = 6
nelec = 6
na = cistring.num_strings(norb, nelec // 2)
ci_strs = [[0b111, 0b1011, 0b10101], [0b111, 0b1011, 0b1101]]
numpy.random.seed(12)
ci_coeff = (numpy.random.random((len(ci_strs[0]), len(ci_strs[1]))) - .2)**3
civec_strs = selected_ci._as_SCIvector(ci_coeff, ci_strs)
nn = norb * (norb + 1) // 2
eri = (numpy.random.random(nn * (nn + 1) // 2) - .2)**3
h1 = numpy.random.random((norb, norb))
h1 = h1 + h1.T
def finger(a):
return numpy.dot(a.ravel(), numpy.cos(numpy.arange(a.size)))
class KnownValues(unittest.TestCase):
def test_select_strs(self):
myci = selected_ci.SCI()
myci.select_cutoff = 1e-3
norb, nelec = 10, 4