def contract_1e_soc(f1e, fcivec, norb, nelec):
fcinew = numpy.zeros_like(fcivec, dtype=numpy.complex64)
goffset = 0
for neleca in range(nelec + 1):
nelecb = nelec - neleca
link_indexa = cistring_soc.gen_linkstr_index_o0(range(norb), neleca)
link_indexb = cistring_soc.gen_linkstr_index_o0(range(norb), nelecb)
na = cistring_soc.num_strings(norb, neleca)
nb = cistring_soc.num_strings(norb, nelecb)
ci0 = fcivec[goffset:goffset + na * nb].reshape(na, nb)
t1 = numpy.zeros((norb, norb, na, nb), dtype=numpy.complex64)
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
t1[a, i, str1] += sign * ci0[str0]
for str0, tab in enumerate(link_indexb):
for a, i, str1, sign in tab:
t1[a, i, :, str1] += sign * ci0[:, str0]
ci0 = numpy.dot(f1e.reshape(-1), t1.reshape(-1, na * nb))
fcinew[goffset:goffset + na * nb] = ci0.reshape(-1)
goffset += na * nb
return fcinew.reshape(fcivec.shape)
def make_rdm1(fcivec, norb, nelec, opt=None):
rdm1 = numpy.zeros((2, 2, norb, norb), dtype=numpy.complex64)
goffset = 0
for neleca in range(nelec + 1):
nelecb = nelec - neleca
link_indexa = cistring_soc.gen_linkstr_index_o0(range(norb), neleca)
link_indexb = cistring_soc.gen_linkstr_index_o0(range(norb), nelecb)
na = cistring_soc.num_strings(norb, neleca)
nb = cistring_soc.num_strings(norb, nelecb)
ci0 = fcivec[goffset:goffset + na * nb].reshape(na, nb)
#sector a,a
#spin a
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
rdm1[0, 0, a,
i] += sign * numpy.dot(ci0[str1].conjugate(), ci0[str0])
#sector b,b
#spin b
for str0, tab in enumerate(link_indexb):
for k in range(na):
for a, i, str1, sign in tab:
rdm1[1, 1, a,
i] += sign * ci0[k, str1].conjugate() * ci0[k, str0]
#sector a,b
if (nelecb > 0):
#c+_a c_b
link_indexa, vv = cistring_soc.gen_linkstr_index_o0_soc(
range(norb), neleca, nelecb, 0)
nna = cistring_soc.num_strings(norb, neleca + 1)
nnb = cistring_soc.num_strings(norb, nelecb - 1)
ciT = fcivec[goffset + na * nb:goffset + na * nb +
nna * nnb].reshape(nna, nnb)
for str0, tab in enumerate(link_indexa):
for loc, (a, i, target, sign) in enumerate(tab):
#print a,i,target,sign, str0, vv[str0], ci0[tstr,str0], ciT[target[0],target[1]]
tstr = vv[str0][loc]
rdm1[0, 1, a,
i] += sign * ci0[tstr,
str0] * ciT[target[0],
target[1]].conjugate()
if (neleca > 0):
#c+_b c_a
link_indexb, vv = cistring_soc.gen_linkstr_index_o0_soc(
range(norb), neleca, nelecb, 1)
nna = cistring_soc.num_strings(norb, neleca - 1)
nnb = cistring_soc.num_strings(norb, nelecb + 1)
ciT = fcivec[goffset - nna * nnb:goffset].reshape(nna, nnb)
for str0, tab in enumerate(link_indexb):
for loc, (a, i, target, sign) in enumerate(tab):
#for tstr in vv[str0]:
tstr = vv[str0][loc]
rdm1[1, 0, a,
i] += sign * ci0[str0,
tstr] * ciT[target[0],
target[1]].conjugate()
goffset += na * nb
return rdm1
def make_rdm12(fcivec, norb, nelec, opt=None):
goffset = 0
t1 = numpy.zeros((2, 2, len(fcivec), norb, norb), dtype=numpy.complex64)
for neleca in range(nelec + 1):
nelecb = nelec - neleca
link_indexa = cistring_soc.gen_linkstr_index_o0(range(norb), neleca)
link_indexb = cistring_soc.gen_linkstr_index_o0(range(norb), nelecb)
na = cistring_soc.num_strings(norb, neleca)
nb = cistring_soc.num_strings(norb, nelecb)
ci0 = fcivec[goffset:goffset + na * nb].reshape(na, nb)
#sector a,a
#spin a
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
for k in range(nb):
t1[0, 0, goffset + str1 * nb + k, a,
i] += sign * ci0[str0, k]
#sector b,b
#spin b
for str0, tab in enumerate(link_indexb):
for a, i, str1, sign in tab:
for k in range(na):
t1[1, 1, goffset + k * nb + str1, a,
i] += sign * ci0[k, str0]
#sector a,b
if (nelecb > 0):
#c+_a c_b
link_indexa, vv = cistring_soc.gen_linkstr_index_o0_soc(
range(norb), neleca, nelecb, 0)
nna = cistring_soc.num_strings(norb, neleca + 1)
nnb = cistring_soc.num_strings(norb, nelecb - 1)
for str0b, tab in enumerate(link_indexa):
for loc, (a, i, target, sign) in enumerate(tab):
str0a = vv[str0][loc]
#print a,i,target,sign, str0, vv[str0], ci0[tstr,str0], ciT[target[0],target[1]]
targetloc = goffset + na * nb + nnb * target[0] + target[1]
t1[0, 1, targetloc, a, i] += sign * ci0[str0a, str0b]
if (neleca > 0):
#c+_b c_a
link_indexb, vv = cistring_soc.gen_linkstr_index_o0_soc(
range(norb), neleca, nelecb, 1)
nna = cistring_soc.num_strings(norb, neleca - 1)
nnb = cistring_soc.num_strings(norb, nelecb + 1)
for str0a, tab in enumerate(link_indexb):
for loc, (a, i, target, sign) in enumerate(tab):
str0b = vv[str0][loc]
targetloc = goffset - nna * nnb + nnb * target[0] + target[
1]
t1[1, 0, targetloc, a, i] += sign * ci0[str0a, str0b]
goffset += na * nb
#Now construct the different sectors for rdm2
rdm1 = numpy.zeros((2, 2, norb, norb), dtype=numpy.complex64)
rdm2 = numpy.zeros((2, 2, 2, 2, norb, norb, norb, norb),
dtype=numpy.complex64)
for a in range(2):
for b in range(2):
rdm1[a, b] = numpy.einsum('m,mij->ij', fcivec.conjugate(), t1[a,
b])
for c in range(2):
for d in range(2):
rdm2[a, b, c,
d] = numpy.einsum('mij,mkl->jikl',
t1[a, b].conjugate(), t1[c, d])
#Remove additional contribution
for a in range(2):
for b in range(2):
for c in range(2):
for k in range(norb):
rdm2[a, b, b, c, :, k, k, :] -= rdm1[a, c]
return rdm1, rdm2
def make_hdiag_soc(h1e, g2e, norb, nelec, opt=None):
'''
if isinstance(nelec, (int, numpy.number)):
nelecb = nelec//2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
'''
hdiag = []
g2e = pyscf.ao2mo.restore(1, g2e, norb)
diagj = numpy.einsum('iijj->ij', g2e)
diagk = numpy.einsum('ijji->ij', g2e)
for neleca in range(nelec + 1):
nelecb = nelec - neleca
offseta = cistring_soc.num_strings_soc(norb, neleca)
offsetb = cistring_soc.num_strings_soc(norb, nelecb)
if neleca == 0:
link_indexb = cistring_soc.gen_linkstr_index_o0(
range(norb), nelecb)
occslistb = [tab[:nelecb, 0] for tab in link_indexb]
aocc = offseta
for boccb in occslistb:
e1 = h1e[boccb, boccb].sum()
e2 = diagj[boccb][:, boccb].sum() - diagk[boccb][:,
boccb].sum()
hdiag.append(e1 + e2 * .5)
elif nelecb == 0:
link_indexa = cistring_soc.gen_linkstr_index_o0(
range(norb), neleca)
occslista = [tab[:neleca, 0] for tab in link_indexa]
bocc = offsetb
for aoccb in occslista:
e1 = h1e[aoccb, aoccb].sum()
e2 = diagj[aoccb][:, aoccb].sum() - diagk[aoccb][:,
aoccb].sum()
hdiag.append(e1 + e2 * .5)
else:
link_indexa = cistring_soc.gen_linkstr_index_o0(
range(norb), neleca)
link_indexb = cistring_soc.gen_linkstr_index_o0(
range(norb), nelecb)
occslista = [tab[:neleca, 0] for tab in link_indexa]
occslistb = [tab[:nelecb, 0] for tab in link_indexb]
for aoccb in occslista:
for boccb in occslistb:
e1 = h1e[aoccb, aoccb].sum() + h1e[boccb, boccb].sum()
e2 = diagj[aoccb][:,aoccb].sum() + diagj[aoccb][:,boccb].sum() \
+ diagj[boccb][:,aoccb].sum() + diagj[boccb][:,boccb].sum() \
- diagk[aoccb][:,aoccb].sum() - diagk[boccb][:,boccb].sum()
hdiag.append(e1 + e2 * .5)
return numpy.array(hdiag)