def enlarge_space(myci, civec_strs, eri, norb, nelec):
if isinstance(civec_strs, (tuple, list)):
nelec, (strsa, strsb) = select_ci._unpack(civec_strs[0], nelec)[1:]
ci_coeff = lib.asarray(civec_strs)
else:
ci_coeff, nelec, (strsa, strsb) = select_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 = select_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(select_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) = select_ci._unpack(civec_strs[0], nelec)[1:]
ci_coeff = lib.asarray(civec_strs)
else:
ci_coeff, nelec, (strsa, strsb) = select_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 = select_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(select_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 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, 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 = 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 select_ci._as_SCIvector(ci1.reshape(ci_coeff.shape), ci_strs)
