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 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)