def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=[]):
assert(fcivec.flags.c_contiguous)
if not list(orbsym):
return direct_spin0.contract_2e(eri, fcivec, norb, nelec, link_index)
eri = pyscf.ao2mo.restore(4, eri, norb)
if link_index is None:
if isinstance(nelec, (int, numpy.integer)):
neleca = nelec//2
else:
neleca, nelecb = nelec
assert(neleca == nelecb)
link_index = cistring.gen_linkstr_index_trilidx(range(norb), neleca)
na,nlink,_ = link_index.shape
ci1 = numpy.empty((na,na))
eri, link_index, dimirrep = \
direct_spin1_symm.reorder4irrep(eri, norb, link_index, orbsym)
dimirrep = numpy.array(dimirrep, dtype=numpy.int32)
libfci.FCIcontract_2e_spin0_symm(eri.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(nlink),
link_index.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
return pyscf.lib.transpose_sum(ci1, inplace=True)
def contract_2e(eri, civec_strs, norb, nelec, link_index=None, orbsym=None):
ci_coeff, nelec, ci_strs = select_ci._unpack(civec_strs, nelec)
if link_index is None:
link_index = select_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]
ma, mlinka = mb, mlinkb = dd_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 = select_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:
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 = direct_spin1_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 select_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 = select_ci._unpack(civec_strs, nelec)
if link_index is None:
link_index = select_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]
ma, mlinka = mb, mlinkb = dd_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 = select_ci_symm.reorder4irrep_minors(eri1, norb, dd_indexa, orbsym)
fcivec = ci_coeff.reshape(na,nb)
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) * (.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 = direct_spin1_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 select_ci._as_SCIvector(ci1.reshape(ci_coeff.shape), ci_strs)
def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=None):
fcivec = numpy.asarray(fcivec, order='C')
if orbsym is None:
return direct_spin0.contract_2e(eri, fcivec, norb, nelec, link_index)
eri = pyscf.ao2mo.restore(4, eri, norb)
link_index = direct_spin0._unpack(norb, nelec, link_index)
na, nlink = link_index.shape[:2]
assert (fcivec.size == na**2)
ci1 = numpy.empty((na, na))
eri, link_index, dimirrep = \
direct_spin1_symm.reorder4irrep(eri, norb, link_index, orbsym)
dimirrep = numpy.array(dimirrep, dtype=numpy.int32)
libfci.FCIcontract_2e_spin0_symm(
eri.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(nlink),
link_index.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p), ctypes.c_int(len(dimirrep)))
return pyscf.lib.transpose_sum(ci1, inplace=True).reshape(fcivec.shape)
def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=[]):
fcivec = numpy.asarray(fcivec, order='C')
if not list(orbsym):
return direct_spin0.contract_2e(eri, fcivec, norb, nelec, link_index)
eri = pyscf.ao2mo.restore(4, eri, norb)
link_index = direct_spin0._unpack(norb, nelec, link_index)
na, nlink = link_index.shape[:2]
assert(fcivec.size == na**2)
ci1 = numpy.empty((na,na))
eri, link_index, dimirrep = \
direct_spin1_symm.reorder4irrep(eri, norb, link_index, orbsym)
dimirrep = numpy.array(dimirrep, dtype=numpy.int32)
libfci.FCIcontract_2e_spin0_symm(eri.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(nlink),
link_index.ctypes.data_as(ctypes.c_void_p),
dimirrep.ctypes.data_as(ctypes.c_void_p),
ctypes.c_int(len(dimirrep)))
return pyscf.lib.transpose_sum(ci1, inplace=True).reshape(fcivec.shape)