def make_rdm12(fcivec, norb, nelec, link_index=None, reorder=True):
# dm1, dm2 = rdm.make_rdm12('FCIrdm12kern_spin0', fcivec, fcivec,
# norb, nelec, link_index, 1)
# NOT use FCIrdm12kern_spin0 because for small system, the kernel may call
# direct diagonalization, which may not fulfil fcivec = fcivet.T
dm1, dm2 = rdm.make_rdm12("FCIrdm12kern_sf", fcivec, fcivec, norb, nelec, link_index, 1)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, True)
return dm1, dm2
def make_rdm12(fcivec, norb, nelec, link_index=None, reorder=True):
#dm1, dm2 = rdm.make_rdm12('FCIrdm12kern_spin0', fcivec, fcivec,
# norb, nelec, link_index, 1)
# NOT use FCIrdm12kern_spin0 because for small system, the kernel may call
# direct diagonalization, which may not fulfil fcivec = fcivet.T
dm1, dm2 = rdm.make_rdm12('FCIrdm12kern_sf', fcivec, fcivec, norb, nelec,
link_index, 1)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, True)
return dm1, dm2
def trans_rdm12(cibra, ciket, norb, nelec, link_index=None, reorder=True):
dm1, dm2 = rdm.make_rdm12('FCItdm12kern_sf', cibra, ciket,
norb, nelec, link_index, 2)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, True)
return dm1, dm2
def trans_rdm12(cibra, ciket, norb, nelec, link_index=None, reorder=True):
dm1, dm2 = rdm.make_rdm12('FCItdm12kern_sf', cibra, ciket, norb, nelec,
link_index, 2)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, True)
return dm1, dm2
