def trans_rdm1s(cibra, ciket, norb, nelec, link_index=None):
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(range(norb), neleca)
rdm1a = rdm.make_rdm1("FCItrans_rdm1a", cibra, ciket, norb, nelec, link_index)
rdm1b = rdm.make_rdm1("FCItrans_rdm1b", cibra, ciket, norb, nelec, link_index)
return rdm1a, rdm1b
def trans_rdm1s(cibra, ciket, norb, nelec, link_index=None):
if link_index is None:
if isinstance(nelec, (int, numpy.number)):
neleca = nelec // 2
else:
neleca, nelecb = nelec
assert (neleca == nelecb)
link_index = cistring.gen_linkstr_index(range(norb), neleca)
rdm1a = rdm.make_rdm1('FCItrans_rdm1a', cibra, ciket, norb, nelec,
link_index)
rdm1b = rdm.make_rdm1('FCItrans_rdm1b', cibra, ciket, norb, nelec,
link_index)
return rdm1a, rdm1b
def make_rdm1s(fcivec, norb, nelec, link_index=None):
rdm1 = rdm.make_rdm1('FCImake_rdm1a', fcivec, fcivec,
norb, nelec, link_index)
return (rdm1, rdm1)
def make_rdm1s(fcivec, norb, nelec, link_index=None):
rdm1 = rdm.make_rdm1('FCImake_rdm1a', fcivec, fcivec, norb, nelec,
link_index)
return rdm1, rdm1
def make_rdm1(fcivec, norb, nelec, link_index=None):
rdm1 = rdm.make_rdm1("FCImake_rdm1a", fcivec, fcivec, norb, nelec, link_index)
return rdm1 * 2