def trans_rdm12s(cibra, ciket, norb, nelec, link_index=None, reorder=True):
r'''Spin separated 1- and 2-particle transition density matrices.
The return values include two lists, a list of 1-particle transition
density matrices and a list of 2-particle transition density matrices.
The density matrices are:
(alpha,alpha), (beta,beta) for 1-particle transition density matrices;
(alpha,alpha,alpha,alpha), (alpha,alpha,beta,beta),
(beta,beta,alpha,alpha), (beta,beta,beta,beta) for 2-particle transition
density matrices.
1pdm[p,q] = :math:`\langle q^\dagger p\rangle`;
2pdm[p,q,r,s] = :math:`\langle p^\dagger r^\dagger s q\rangle`.
'''
dm1a, dm2aa = rdm.make_rdm12_spin1('FCItdm12kern_a', cibra, ciket,
norb, nelec, link_index, 2)
dm1b, dm2bb = rdm.make_rdm12_spin1('FCItdm12kern_b', cibra, ciket,
norb, nelec, link_index, 2)
_, dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', cibra, ciket,
norb, nelec, link_index, 0)
_, dm2ba = rdm.make_rdm12_spin1('FCItdm12kern_ab', ciket, cibra,
norb, nelec, link_index, 0)
dm2ba = dm2ba.transpose(3,2,1,0)
if reorder:
dm1a, dm2aa = rdm.reorder_rdm(dm1a, dm2aa, inplace=True)
dm1b, dm2bb = rdm.reorder_rdm(dm1b, dm2bb, inplace=True)
return (dm1a, dm1b), (dm2aa, dm2ab, dm2ba, dm2bb)
def make_rdm12s(fcivec, norb, nelec, link_index=None, reorder=True):
r'''Spin separated 1- and 2-particle density matrices.
The return values include two lists, a list of 1-particle density matrices
and a list of 2-particle density matrices. The density matrices are:
(alpha,alpha), (beta,beta) for 1-particle density matrices;
(alpha,alpha,alpha,alpha), (alpha,alpha,beta,beta),
(beta,beta,beta,beta) for 2-particle density matrices.
1pdm[p,q] = :math:`\langle q^\dagger p\rangle`;
2pdm[p,q,r,s] = :math:`\langle p^\dagger r^\dagger s q\rangle`.
Energy should be computed as
E = einsum('pq,qp', h1, 1pdm) + 1/2 * einsum('pqrs,pqrs', eri, 2pdm)
where h1[p,q] = <p|h|q> and eri[p,q,r,s] = (pq|rs)
'''
dm1a, dm2aa = rdm.make_rdm12_spin1('FCIrdm12kern_a', fcivec, fcivec,
norb, nelec, link_index, 1)
dm1b, dm2bb = rdm.make_rdm12_spin1('FCIrdm12kern_b', fcivec, fcivec,
norb, nelec, link_index, 1)
_, dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', fcivec, fcivec,
norb, nelec, link_index, 0)
if reorder:
dm1a, dm2aa = rdm.reorder_rdm(dm1a, dm2aa, inplace=True)
dm1b, dm2bb = rdm.reorder_rdm(dm1b, dm2bb, inplace=True)
return (dm1a, dm1b), (dm2aa, dm2ab, dm2bb)
def trans_rdm12s(cibra, ciket, norb, nelec, link_index=None, reorder=True):
r'''Spin separated 1- and 2-particle transition density matrices.
The return values include two lists, a list of 1-particle transition
density matrices and a list of 2-particle transition density matrices.
The density matrices are:
(alpha,alpha), (beta,beta) for 1-particle transition density matrices;
(alpha,alpha,alpha,alpha), (alpha,alpha,beta,beta),
(beta,beta,alpha,alpha), (beta,beta,beta,beta) for 2-particle transition
density matrices.
1pdm[p,q] = :math:`\langle q^\dagger p\rangle`;
2pdm[p,q,r,s] = :math:`\langle p^\dagger r^\dagger s q\rangle`.
'''
dm1a, dm2aa = rdm.make_rdm12_spin1('FCItdm12kern_a', cibra, ciket, norb,
nelec, link_index, 2)
dm1b, dm2bb = rdm.make_rdm12_spin1('FCItdm12kern_b', cibra, ciket, norb,
nelec, link_index, 2)
_, dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', cibra, ciket, norb,
nelec, link_index, 0)
_, dm2ba = rdm.make_rdm12_spin1('FCItdm12kern_ab', ciket, cibra, norb,
nelec, link_index, 0)
dm2ba = dm2ba.transpose(3, 2, 1, 0)
if reorder:
dm1a, dm2aa = rdm.reorder_rdm(dm1a, dm2aa, inplace=True)
dm1b, dm2bb = rdm.reorder_rdm(dm1b, dm2bb, inplace=True)
return (dm1a, dm1b), (dm2aa, dm2ab, dm2ba, dm2bb)
def make_rdm12s(fcivec, norb, nelec, link_index=None, reorder=True):
r'''Spin separated 1- and 2-particle density matrices.
The return values include two lists, a list of 1-particle density matrices
and a list of 2-particle density matrices. The density matrices are:
(alpha,alpha), (beta,beta) for 1-particle density matrices;
(alpha,alpha,alpha,alpha), (alpha,alpha,beta,beta),
(beta,beta,beta,beta) for 2-particle density matrices.
1pdm[p,q] = :math:`\langle q^\dagger p\rangle`;
2pdm[p,q,r,s] = :math:`\langle p^\dagger r^\dagger s q\rangle`.
Energy should be computed as
E = einsum('pq,qp', h1, 1pdm) + 1/2 * einsum('pqrs,pqrs', eri, 2pdm)
where h1[p,q] = <p|h|q> and eri[p,q,r,s] = (pq|rs)
'''
dm1a, dm2aa = rdm.make_rdm12_spin1('FCIrdm12kern_a', fcivec, fcivec, norb,
nelec, link_index, 1)
dm1b, dm2bb = rdm.make_rdm12_spin1('FCIrdm12kern_b', fcivec, fcivec, norb,
nelec, link_index, 1)
_, dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', fcivec, fcivec, norb,
nelec, link_index, 0)
if reorder:
dm1a, dm2aa = rdm.reorder_rdm(dm1a, dm2aa, inplace=True)
dm1b, dm2bb = rdm.reorder_rdm(dm1b, dm2bb, inplace=True)
return (dm1a, dm1b), (dm2aa, dm2ab, dm2bb)
def make_rdm12s(fcivec, norb, nelec, link_index=None, reorder=True):
dm1a, dm2aa = rdm.make_rdm12_spin1('FCIrdm12kern_a', fcivec, fcivec,
norb, nelec, link_index, 1)
dm1b, dm2bb = rdm.make_rdm12_spin1('FCIrdm12kern_b', fcivec, fcivec,
norb, nelec, link_index, 1)
_, dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', fcivec, fcivec,
norb, nelec, link_index, 0)
if reorder:
dm1a, dm2aa = rdm.reorder_rdm(dm1a, dm2aa, inplace=True)
dm1b, dm2bb = rdm.reorder_rdm(dm1b, dm2bb, inplace=True)
return (dm1a, dm1b), (dm2aa, dm2ab, dm2bb)
def trans_rdm12s(cibra, ciket, norb, nelec, link_index=None, reorder=True):
dm1a, dm2aa = rdm.make_rdm12_spin1('FCItdm12kern_a', cibra, ciket,
norb, nelec, link_index, 2)
dm1b, dm2bb = rdm.make_rdm12_spin1('FCItdm12kern_b', cibra, ciket,
norb, nelec, link_index, 2)
_, dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', cibra, ciket,
norb, nelec, link_index, 0)
_, dm2ba = rdm.make_rdm12_spin1('FCItdm12kern_ab', ciket, cibra,
norb, nelec, link_index, 0)
dm2ba = dm2ba.transpose(3,2,1,0)
if reorder:
dm1a, dm2aa = rdm.reorder_rdm(dm1a, dm2aa, inplace=True)
dm1b, dm2bb = rdm.reorder_rdm(dm1b, dm2bb, inplace=True)
return (dm1a, dm1b), (dm2aa, dm2ab, dm2ba, dm2bb)
def trans_rdm12s(cibra, ciket, norb, nelec, link_index=None, reorder=True):
'''Spin separated transition 1- and 2-particle density matrices.
'''
dm1a, dm2aa = rdm.make_rdm12_spin1('FCItdm12kern_a', cibra, ciket,
norb, nelec, link_index, 2)
dm1b, dm2bb = rdm.make_rdm12_spin1('FCItdm12kern_b', cibra, ciket,
norb, nelec, link_index, 2)
_, dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', cibra, ciket,
norb, nelec, link_index, 0)
_, dm2ba = rdm.make_rdm12_spin1('FCItdm12kern_ab', ciket, cibra,
norb, nelec, link_index, 0)
dm2ba = dm2ba.transpose(3,2,1,0)
if reorder:
dm1a, dm2aa = rdm.reorder_rdm(dm1a, dm2aa, inplace=True)
dm1b, dm2bb = rdm.reorder_rdm(dm1b, dm2bb, inplace=True)
return (dm1a, dm1b), (dm2aa, dm2ab, dm2ba, dm2bb)
def trans_rdm12s(cibra, ciket, norb, nelec, link_index=None, reorder=True):
'''Spin separated transition 1- and 2-particle density matrices.
'''
dm1a, dm2aa = rdm.make_rdm12_spin1('FCItdm12kern_a', cibra, ciket, norb,
nelec, link_index, 2)
dm1b, dm2bb = rdm.make_rdm12_spin1('FCItdm12kern_b', cibra, ciket, norb,
nelec, link_index, 2)
_, dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', cibra, ciket, norb,
nelec, link_index, 0)
_, dm2ba = rdm.make_rdm12_spin1('FCItdm12kern_ab', ciket, cibra, norb,
nelec, link_index, 0)
dm2ba = dm2ba.transpose(3, 2, 1, 0)
if reorder:
dm1a, dm2aa = rdm.reorder_rdm(dm1a, dm2aa, inplace=True)
dm1b, dm2bb = rdm.reorder_rdm(dm1b, dm2bb, inplace=True)
return (dm1a, dm1b), (dm2aa, dm2ab, dm2ba, dm2bb)
def trans_rdm12(cibra, ciket, norb, nelec, link_index=None, reorder=True):
#(dm1a, dm1b), (dm2aa, dm2ab, dm2ba, dm2bb) = \
# trans_rdm12s(cibra, ciket, norb, nelec, link_index, reorder)
#return dm1a+dm1b, dm2aa+dm2ab+dm2ba+dm2bb
dm1, dm2 = rdm.make_rdm12_spin1('FCItdm12kern_sf', cibra, ciket,
norb, nelec, link_index, 2)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, inplace=True)
return dm1, dm2
def make_rdm12(fcivec, norb, nelec, link_index=None, reorder=True):
#(dm1a, dm1b), (dm2aa, dm2ab, dm2bb) = \
# make_rdm12s(fcivec, norb, nelec, link_index, reorder)
#return dm1a+dm1b, dm2aa+dm2ab+dm2ab.transpose(2,3,0,1)+dm2bb
dm1, dm2 = rdm.make_rdm12_spin1('FCIrdm12kern_sf', fcivec, fcivec,
norb, nelec, link_index, 1)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, inplace=True)
return dm1, dm2
def make_rdm12s(fcivec, norb, nelec, link_index=None, reorder=True):
r'''Spin searated 1- and 2-particle density matrices,
(alpha,beta) for 1-particle density matrices.
(alpha,alpha,alpha,alpha), (alpha,alpha,beta,beta),
(beta,beta,beta,beta) for 2-particle density matrices.
NOTE the 2pdm is :math:`\langle p^\dagger q^\dagger s r\rangle` but is
stored as [p,r,q,s]
'''
dm1a, dm2aa = rdm.make_rdm12_spin1('FCIrdm12kern_a', fcivec, fcivec, norb,
nelec, link_index, 1)
dm1b, dm2bb = rdm.make_rdm12_spin1('FCIrdm12kern_b', fcivec, fcivec, norb,
nelec, link_index, 1)
_, dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', fcivec, fcivec, norb,
nelec, link_index, 0)
if reorder:
dm1a, dm2aa = rdm.reorder_rdm(dm1a, dm2aa, inplace=True)
dm1b, dm2bb = rdm.reorder_rdm(dm1b, dm2bb, inplace=True)
return (dm1a, dm1b), (dm2aa, dm2ab, dm2bb)
def make_rdm12s(fcivec, norb, nelec, link_index=None, reorder=True):
r'''Spin searated 1- and 2-particle density matrices,
(alpha,beta) for 1-particle density matrices.
(alpha,alpha,alpha,alpha), (alpha,alpha,beta,beta),
(beta,beta,beta,beta) for 2-particle density matrices.
NOTE the 2pdm is :math:`\langle p^\dagger q^\dagger s r\rangle` but is
stored as [p,r,q,s]
'''
dm1a, dm2aa = rdm.make_rdm12_spin1('FCIrdm12kern_a', fcivec, fcivec,
norb, nelec, link_index, 1)
dm1b, dm2bb = rdm.make_rdm12_spin1('FCIrdm12kern_b', fcivec, fcivec,
norb, nelec, link_index, 1)
_, dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', fcivec, fcivec,
norb, nelec, link_index, 0)
if reorder:
dm1a, dm2aa = rdm.reorder_rdm(dm1a, dm2aa, inplace=True)
dm1b, dm2bb = rdm.reorder_rdm(dm1b, dm2bb, inplace=True)
return (dm1a, dm1b), (dm2aa, dm2ab, dm2bb)
def trans_rdm12(cibra, ciket, norb, nelec, link_index=None, reorder=True):
'''Spin traced transition 1- and 2-particle density matrices.
'''
#(dm1a, dm1b), (dm2aa, dm2ab, dm2ba, dm2bb) = \
# trans_rdm12s(cibra, ciket, norb, nelec, link_index, reorder)
#return dm1a+dm1b, dm2aa+dm2ab+dm2ba+dm2bb
dm1, dm2 = rdm.make_rdm12_spin1('FCItdm12kern_sf', cibra, ciket, norb,
nelec, link_index, 2)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, inplace=True)
return dm1, dm2
def trans_rdm12(cibra, ciket, norb, nelec, link_index=None, reorder=True):
'''Spin traced transition 1- and 2-particle density matrices.
'''
#(dm1a, dm1b), (dm2aa, dm2ab, dm2ba, dm2bb) = \
# trans_rdm12s(cibra, ciket, norb, nelec, link_index, reorder)
#return dm1a+dm1b, dm2aa+dm2ab+dm2ba+dm2bb
dm1, dm2 = rdm.make_rdm12_spin1('FCItdm12kern_sf', cibra, ciket,
norb, nelec, link_index, 2)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, inplace=True)
return dm1, dm2
def make_rdm12(fcivec, norb, nelec, link_index=None, reorder=True):
r'''Spin traced 1- and 2-particle density matrices,
NOTE the 2pdm is :math:`\langle p^\dagger q^\dagger s r\rangle` but is
stored as [p,r,q,s]
'''
#(dm1a, dm1b), (dm2aa, dm2ab, dm2bb) = \
# make_rdm12s(fcivec, norb, nelec, link_index, reorder)
#return dm1a+dm1b, dm2aa+dm2ab+dm2ab.transpose(2,3,0,1)+dm2bb
dm1, dm2 = rdm.make_rdm12_spin1('FCIrdm12kern_sf', fcivec, fcivec,
norb, nelec, link_index, 1)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, inplace=True)
return dm1, dm2
def make_rdm12(fcivec, norb, nelec, link_index=None, reorder=True):
r'''Spin traced 1- and 2-particle density matrices,
NOTE the 2pdm is :math:`\langle p^\dagger q^\dagger s r\rangle` but is
stored as [p,r,q,s]
'''
#(dm1a, dm1b), (dm2aa, dm2ab, dm2bb) = \
# make_rdm12s(fcivec, norb, nelec, link_index, reorder)
#return dm1a+dm1b, dm2aa+dm2ab+dm2ab.transpose(2,3,0,1)+dm2bb
dm1, dm2 = rdm.make_rdm12_spin1('FCIrdm12kern_sf', fcivec, fcivec, norb,
nelec, link_index, 1)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, inplace=True)
return dm1, dm2
def trans_rdm12(cibra, ciket, norb, nelec, link_index=None, reorder=True):
r'''Spin traced transition 1- and 2-particle transition density matrices.
1pdm[p,q] = :math:`\langle q^\dagger p\rangle`;
2pdm[p,q,r,s] = :math:`\langle p^\dagger r^\dagger s q\rangle`.
'''
#(dm1a, dm1b), (dm2aa, dm2ab, dm2ba, dm2bb) = \
# trans_rdm12s(cibra, ciket, norb, nelec, link_index, reorder)
#return dm1a+dm1b, dm2aa+dm2ab+dm2ba+dm2bb
dm1, dm2 = rdm.make_rdm12_spin1('FCItdm12kern_sf', cibra, ciket,
norb, nelec, link_index, 2)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, inplace=True)
return dm1, dm2
def trans_rdm12(cibra, ciket, norb, nelec, link_index=None, reorder=True):
r'''Spin traced transition 1- and 2-particle transition density matrices.
1pdm[p,q] = :math:`\langle q^\dagger p\rangle`;
2pdm[p,q,r,s] = :math:`\langle p^\dagger r^\dagger s q\rangle`.
'''
#(dm1a, dm1b), (dm2aa, dm2ab, dm2ba, dm2bb) = \
# trans_rdm12s(cibra, ciket, norb, nelec, link_index, reorder)
#return dm1a+dm1b, dm2aa+dm2ab+dm2ba+dm2bb
dm1, dm2 = rdm.make_rdm12_spin1('FCItdm12kern_sf', cibra, ciket, norb,
nelec, link_index, 2)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, inplace=True)
return dm1, dm2
def make_rdm2s(civec_strs, norb, nelec, link_index=None, **kwargs):
ci_coeff, nelec, ci_strs = _unpack(civec_strs, nelec)
if link_index is None:
cd_indexa = cre_des_linkstr(ci_strs[0], norb, nelec[0])
dd_indexa = des_des_linkstr(ci_strs[0], norb, nelec[0])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
dd_indexb = des_des_linkstr(ci_strs[1], norb, nelec[1])
else:
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]
fcivec = ci_coeff.reshape(na, nb)
# (bb|aa) and (aa|bb)
dm2ab = rdm.make_rdm12_spin1("FCItdm12kern_ab", fcivec, fcivec, norb, nelec, (cd_indexa, cd_indexb), 0)[1]
# (aa|aa)
if nelec[0] > 1:
dm2aa = numpy.empty([norb] * 4)
libfci.SCIrdm2_aaaa(
libfci.SCIrdm2kern_aaaa,
dm2aa.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
fcivec.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),
)
# (bb|bb)
if nelec[1] > 1:
dm2bb = numpy.empty([norb] * 4)
fcivecT = lib.transpose(fcivec)
libfci.SCIrdm2_aaaa(
libfci.SCIrdm2kern_aaaa,
dm2bb.ctypes.data_as(ctypes.c_void_p),
fcivecT.ctypes.data_as(ctypes.c_void_p),
fcivecT.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),
)
return dm2aa, dm2ab, dm2bb
def make_rdm2s(civec_strs, norb, nelec, link_index=None, **kwargs):
r'''Spin separated 2-particle density matrices.
The return values include three density matrices:
(alpha,alpha,alpha,alpha), (alpha,alpha,beta,beta), (beta,beta,beta,beta)
2pdm[p,q,r,s] = :math:`\langle p^\dagger r^\dagger s q\rangle`
'''
ci_coeff, nelec, ci_strs = _unpack(civec_strs, nelec)
if link_index is None:
cd_indexa = cre_des_linkstr(ci_strs[0], norb, nelec[0])
dd_indexa = des_des_linkstr(ci_strs[0], norb, nelec[0])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
dd_indexb = des_des_linkstr(ci_strs[1], norb, nelec[1])
else:
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
na, nlinka = cd_indexa.shape[:2]
nb, nlinkb = cd_indexb.shape[:2]
fcivec = ci_coeff.reshape(na,nb)
# (bb|aa) and (aa|bb)
dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', fcivec, fcivec,
norb, nelec, (cd_indexa,cd_indexb), 0)[1]
# (aa|aa)
dm2aa = numpy.zeros([norb]*4)
if nelec[0] > 1:
ma, mlinka = dd_indexa.shape[:2]
libfci.SCIrdm2_aaaa(libfci.SCIrdm2kern_aaaa,
dm2aa.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
fcivec.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))
# (bb|bb)
dm2bb = numpy.zeros([norb]*4)
if nelec[1] > 1:
mb, mlinkb = dd_indexb.shape[:2]
fcivecT = lib.transpose(fcivec)
libfci.SCIrdm2_aaaa(libfci.SCIrdm2kern_aaaa,
dm2bb.ctypes.data_as(ctypes.c_void_p),
fcivecT.ctypes.data_as(ctypes.c_void_p),
fcivecT.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))
return dm2aa, dm2ab, dm2bb
def make_rdm2s(civec_strs, norb, nelec, link_index=None, **kwargs):
r'''Spin separated 2-particle density matrices.
The return values include three density matrices:
(alpha,alpha,alpha,alpha), (alpha,alpha,beta,beta), (beta,beta,beta,beta)
2pdm[p,q,r,s] = :math:`\langle p^\dagger r^\dagger s q\rangle`
'''
ci_coeff, nelec, ci_strs = _unpack(civec_strs, nelec)
if link_index is None:
cd_indexa = cre_des_linkstr(ci_strs[0], norb, nelec[0])
dd_indexa = des_des_linkstr(ci_strs[0], norb, nelec[0])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
dd_indexb = des_des_linkstr(ci_strs[1], norb, nelec[1])
else:
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]
fcivec = ci_coeff.reshape(na, nb)
# (bb|aa) and (aa|bb)
dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', fcivec, fcivec, norb,
nelec, (cd_indexa, cd_indexb), 0)[1]
# (aa|aa)
if nelec[0] > 1:
dm2aa = numpy.empty([norb] * 4)
libfci.SCIrdm2_aaaa(libfci.SCIrdm2kern_aaaa,
dm2aa.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
fcivec.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))
# (bb|bb)
if nelec[1] > 1:
dm2bb = numpy.empty([norb] * 4)
fcivecT = lib.transpose(fcivec)
libfci.SCIrdm2_aaaa(libfci.SCIrdm2kern_aaaa,
dm2bb.ctypes.data_as(ctypes.c_void_p),
fcivecT.ctypes.data_as(ctypes.c_void_p),
fcivecT.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))
return dm2aa, dm2ab, dm2bb
def make_rdm2s(civec_strs, norb, nelec, link_index=None, **kwargs):
ci_coeff, nelec, ci_strs = _unpack(civec_strs, nelec)
if link_index is None:
cd_indexa = cre_des_linkstr(ci_strs[0], norb, nelec[0])
dd_indexa = des_des_linkstr(ci_strs[0], norb, nelec[0])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
dd_indexb = des_des_linkstr(ci_strs[1], norb, nelec[1])
else:
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]
fcivec = ci_coeff.reshape(na, nb)
# (bb|aa) and (aa|bb)
dm2ab = rdm.make_rdm12_spin1('FCItdm12kern_ab', fcivec, fcivec, norb,
nelec, (cd_indexa, cd_indexb), 0)[1]
# (aa|aa)
if nelec[0] > 1:
dm2aa = numpy.empty([norb] * 4)
libfci.SCIrdm2_aaaa(libfci.SCIrdm2kern_aaaa,
dm2aa.ctypes.data_as(ctypes.c_void_p),
fcivec.ctypes.data_as(ctypes.c_void_p),
fcivec.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))
# (bb|bb)
if nelec[1] > 1:
dm2bb = numpy.empty([norb] * 4)
fcivecT = lib.transpose(fcivec)
libfci.SCIrdm2_aaaa(libfci.SCIrdm2kern_aaaa,
dm2bb.ctypes.data_as(ctypes.c_void_p),
fcivecT.ctypes.data_as(ctypes.c_void_p),
fcivecT.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))
return dm2aa, dm2ab, dm2bb
def make_rdm12(fcivec, norb, nelec, link_index=None, reorder=True):
r'''Spin traced 1- and 2-particle density matrices.
1pdm[p,q] = :math:`\langle q_\alpha^\dagger p_\alpha \rangle +
\langle q_\beta^\dagger p_\beta \rangle`;
2pdm[p,q,r,s] = :math:`\langle p_\alpha^\dagger r_\alpha^\dagger s_\alpha q_\alpha\rangle +
\langle p_\beta^\dagger r_\alpha^\dagger s_\alpha q_\beta\rangle +
\langle p_\alpha^\dagger r_\beta^\dagger s_\beta q_\alpha\rangle +
\langle p_\beta^\dagger r_\beta^\dagger s_\beta q_\beta\rangle`.
Energy should be computed as
E = einsum('pq,qp', h1, 1pdm) + 1/2 * einsum('pqrs,pqrs', eri, 2pdm)
where h1[p,q] = <p|h|q> and eri[p,q,r,s] = (pq|rs)
'''
#(dm1a, dm1b), (dm2aa, dm2ab, dm2bb) = \
# make_rdm12s(fcivec, norb, nelec, link_index, reorder)
#return dm1a+dm1b, dm2aa+dm2ab+dm2ab.transpose(2,3,0,1)+dm2bb
dm1, dm2 = rdm.make_rdm12_spin1('FCIrdm12kern_sf', fcivec, fcivec, norb,
nelec, link_index, 1)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, inplace=True)
return dm1, dm2
def make_rdm12(fcivec, norb, nelec, link_index=None, reorder=True):
r'''Spin traced 1- and 2-particle density matrices.
1pdm[p,q] = :math:`\langle q_\alpha^\dagger p_\alpha \rangle +
\langle q_\beta^\dagger p_\beta \rangle`;
2pdm[p,q,r,s] = :math:`\langle p_\alpha^\dagger r_\alpha^\dagger s_\alpha q_\alpha\rangle +
\langle p_\beta^\dagger r_\alpha^\dagger s_\alpha q_\beta\rangle +
\langle p_\alpha^\dagger r_\beta^\dagger s_\beta q_\alpha\rangle +
\langle p_\beta^\dagger r_\beta^\dagger s_\beta q_\beta\rangle`.
Energy should be computed as
E = einsum('pq,qp', h1, 1pdm) + 1/2 * einsum('pqrs,pqrs', eri, 2pdm)
where h1[p,q] = <p|h|q> and eri[p,q,r,s] = (pq|rs)
'''
#(dm1a, dm1b), (dm2aa, dm2ab, dm2bb) = \
# make_rdm12s(fcivec, norb, nelec, link_index, reorder)
#return dm1a+dm1b, dm2aa+dm2ab+dm2ab.transpose(2,3,0,1)+dm2bb
dm1, dm2 = rdm.make_rdm12_spin1('FCIrdm12kern_sf', fcivec, fcivec,
norb, nelec, link_index, 1)
if reorder:
dm1, dm2 = rdm.reorder_rdm(dm1, dm2, inplace=True)
return dm1, dm2
