def trans_rdm1s(cibra, ciket, norb, nelec, link_index=None):
'''Spin separated transition 1-particle density matrices
'''
rdm1a = rdm.make_rdm1_spin1('FCItrans_rdm1a', cibra, ciket, norb, nelec,
link_index)
rdm1b = rdm.make_rdm1_spin1('FCItrans_rdm1b', cibra, ciket, norb, nelec,
link_index)
return rdm1a, rdm1b
def trans_rdm1s(cibra, ciket, norb, nelec, link_index=None):
'''Spin separated transition 1-particle density matrices
'''
rdm1a = rdm.make_rdm1_spin1('FCItrans_rdm1a', cibra, ciket,
norb, nelec, link_index)
rdm1b = rdm.make_rdm1_spin1('FCItrans_rdm1b', cibra, ciket,
norb, nelec, link_index)
return rdm1a, rdm1b
def make_rdm1s(civec_strs, norb, nelec, link_index=None):
"""Spin searated 1-particle density matrices, (alpha,beta)
"""
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])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
else:
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
rdm1a = rdm.make_rdm1_spin1("FCImake_rdm1a", ci_coeff, ci_coeff, norb, nelec, (cd_indexa, cd_indexb))
rdm1b = rdm.make_rdm1_spin1("FCImake_rdm1b", ci_coeff, ci_coeff, norb, nelec, (cd_indexa, cd_indexb))
return rdm1a, rdm1b
def trans_rdm1s(cibra, ciket, norb, nelec, link_index=None):
r'''Spin separated transition 1-particle density matrices.
The return values include two density matrices: (alpha,alpha), (beta,beta).
See also function :func:`make_rdm1s`
1pdm[p,q] = :math:`\langle q^\dagger p \rangle`
'''
rdm1a = rdm.make_rdm1_spin1('FCItrans_rdm1a', cibra, ciket, norb, nelec,
link_index)
rdm1b = rdm.make_rdm1_spin1('FCItrans_rdm1b', cibra, ciket, norb, nelec,
link_index)
return rdm1a, rdm1b
def trans_rdm1s(cibra, ciket, norb, nelec, link_index=None):
r'''Spin separated transition 1-particle density matrices.
The return values include two density matrices: (alpha,alpha), (beta,beta).
See also function :func:`make_rdm1s`
1pdm[p,q] = :math:`\langle q^\dagger p \rangle`
'''
rdm1a = rdm.make_rdm1_spin1('FCItrans_rdm1a', cibra, ciket,
norb, nelec, link_index)
rdm1b = rdm.make_rdm1_spin1('FCItrans_rdm1b', cibra, ciket,
norb, nelec, link_index)
return rdm1a, rdm1b
def make_rdm1s(fcivec, norb, nelec, link_index=None):
'''Spin searated 1-particle density matrices, (alpha,beta)
'''
if link_index is None:
neleca, nelecb = _unpack_nelec(nelec)
link_indexa = cistring.gen_linkstr_index(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index(range(norb), nelecb)
link_index = (link_indexa, link_indexb)
rdm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', fcivec, fcivec, norb, nelec,
link_index)
rdm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', fcivec, fcivec, norb, nelec,
link_index)
return rdm1a, rdm1b
def make_rdm1s(fcivec, norb, nelec, link_index=None):
'''Spin searated 1-particle density matrices, (alpha,beta)
'''
if link_index is None:
neleca, nelecb = _unpack_nelec(nelec)
link_indexa = cistring.gen_linkstr_index(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index(range(norb), nelecb)
link_index = (link_indexa, link_indexb)
rdm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', fcivec, fcivec,
norb, nelec, link_index)
rdm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', fcivec, fcivec,
norb, nelec, link_index)
return rdm1a, rdm1b
def trans_rdm1s(cibra_strs, ciket_strs, norb, nelec, link_index=None):
"""Spin separated transition 1-particle density matrices
"""
cibra, nelec, ci_strs = _unpack(cibra_strs, nelec)
ciket, nelec1, ci_strs1 = _unpack(ciket_strs, nelec)
assert all(ci_strs[0] == ci_strs1[0]) and all(ci_strs[1] == ci_strs1[1])
if link_index is None:
cd_indexa = cre_des_linkstr(ci_strs[0], norb, nelec[0])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
else:
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
rdm1a = rdm.make_rdm1_spin1("FCItrans_rdm1a", cibra, ciket, norb, nelec, (cd_indexa, cd_indexb))
rdm1b = rdm.make_rdm1_spin1("FCItrans_rdm1b", cibra, ciket, norb, nelec, (cd_indexa, cd_indexb))
return rdm1a, rdm1b
def make_rdm1s(civec_strs, norb, nelec, link_index=None):
'''Spin searated 1-particle density matrices, (alpha,beta)
'''
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])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
else:
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
rdm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', ci_coeff, ci_coeff, norb,
nelec, (cd_indexa, cd_indexb))
rdm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', ci_coeff, ci_coeff, norb,
nelec, (cd_indexa, cd_indexb))
return rdm1a, rdm1b
def make_rdm1s(fcivec, norb, nelec, link_index=None):
if link_index is None:
if isinstance(nelec, (int, numpy.integer)):
nelecb = nelec//2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
link_indexa = cistring.gen_linkstr_index(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index(range(norb), nelecb)
link_index = (link_indexa, link_indexb)
rdm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', fcivec, fcivec,
norb, nelec, link_index)
rdm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', fcivec, fcivec,
norb, nelec, link_index)
return rdm1a, rdm1b
def trans_rdm1s(cibra_strs, ciket_strs, norb, nelec, link_index=None):
'''Spin separated transition 1-particle density matrices
'''
cibra, nelec, ci_strs = _unpack(cibra_strs, nelec)
ciket, nelec1, ci_strs1 = _unpack(ciket_strs, nelec)
assert (all(ci_strs[0] == ci_strs1[0]) and all(ci_strs[1] == ci_strs1[1]))
if link_index is None:
cd_indexa = cre_des_linkstr(ci_strs[0], norb, nelec[0])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
else:
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
rdm1a = rdm.make_rdm1_spin1('FCItrans_rdm1a', cibra, ciket, norb, nelec,
(cd_indexa, cd_indexb))
rdm1b = rdm.make_rdm1_spin1('FCItrans_rdm1b', cibra, ciket, norb, nelec,
(cd_indexa, cd_indexb))
return rdm1a, rdm1b
def make_rdm1s(fcivec, norb, nelec, link_index=None):
'''Spin searated 1-particle density matrices, (alpha,beta)
'''
if link_index is None:
if isinstance(nelec, (int, numpy.number)):
nelecb = nelec//2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
link_indexa = cistring.gen_linkstr_index(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index(range(norb), nelecb)
link_index = (link_indexa, link_indexb)
rdm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', fcivec, fcivec,
norb, nelec, link_index)
rdm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', fcivec, fcivec,
norb, nelec, link_index)
return rdm1a, rdm1b
def make_rdm1s(fcivec, norb, nelec, link_index=None):
'''Spin searated 1-particle density matrices, (alpha,beta)
'''
if link_index is None:
if isinstance(nelec, (int, numpy.number)):
nelecb = nelec // 2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
link_indexa = cistring.gen_linkstr_index(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index(range(norb), nelecb)
link_index = (link_indexa, link_indexb)
rdm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', fcivec, fcivec, norb, nelec,
link_index)
rdm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', fcivec, fcivec, norb, nelec,
link_index)
return rdm1a, rdm1b
def trans_rdm1s(cibra_strs, ciket_strs, norb, nelec, link_index=None):
r'''Spin separated transition 1-particle density matrices.
See also function :func:`make_rdm1s`
1pdm[p,q] = :math:`\langle q^\dagger p \rangle`
'''
cibra, nelec, ci_strs = _unpack(cibra_strs, nelec)
ciket, nelec1, ci_strs1 = _unpack(ciket_strs, nelec)
assert (all(ci_strs[0] == ci_strs1[0]) and all(ci_strs[1] == ci_strs1[1]))
if link_index is None:
cd_indexa = cre_des_linkstr(ci_strs[0], norb, nelec[0])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
else:
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
rdm1a = rdm.make_rdm1_spin1('FCItrans_rdm1a', cibra, ciket, norb, nelec,
(cd_indexa, cd_indexb))
rdm1b = rdm.make_rdm1_spin1('FCItrans_rdm1b', cibra, ciket, norb, nelec,
(cd_indexa, cd_indexb))
return rdm1a, rdm1b
def trans_rdm1s(cibra_strs, ciket_strs, norb, nelec, link_index=None):
r'''Spin separated transition 1-particle density matrices.
See also function :func:`make_rdm1s`
1pdm[p,q] = :math:`\langle q^\dagger p \rangle`
'''
cibra, nelec, ci_strs = _unpack(cibra_strs, nelec)
ciket, nelec1, ci_strs1 = _unpack(ciket_strs, nelec)
assert(all(ci_strs[0] == ci_strs1[0]) and
all(ci_strs[1] == ci_strs1[1]))
if link_index is None:
cd_indexa = cre_des_linkstr(ci_strs[0], norb, nelec[0])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
else:
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
rdm1a = rdm.make_rdm1_spin1('FCItrans_rdm1a', cibra, ciket,
norb, nelec, (cd_indexa,cd_indexb))
rdm1b = rdm.make_rdm1_spin1('FCItrans_rdm1b', cibra, ciket,
norb, nelec, (cd_indexa,cd_indexb))
return rdm1a, rdm1b
def make_rdm1s(fcivec, norb, nelec, link_index=None):
'''Spin separated 1-particle density matrices.
The return values include two density matrices: (alpha,alpha), (beta,beta)
dm1[p,q] = <q^\dagger p>
The convention is based on McWeeney's book, Eq (5.4.20).
The contraction between 1-particle Hamiltonian and rdm1 is
E = einsum('pq,qp', h1, rdm1)
'''
if link_index is None:
neleca, nelecb = _unpack_nelec(nelec)
link_indexa = cistring.gen_linkstr_index(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index(range(norb), nelecb)
link_index = (link_indexa, link_indexb)
rdm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', fcivec, fcivec,
norb, nelec, link_index)
rdm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', fcivec, fcivec,
norb, nelec, link_index)
return rdm1a, rdm1b
def make_rdm1s(fcivec, norb, nelec, link_index=None):
r'''Spin separated 1-particle density matrices.
The return values include two density matrices: (alpha,alpha), (beta,beta)
dm1[p,q] = <q^\dagger p>
The convention is based on McWeeney's book, Eq (5.4.20).
The contraction between 1-particle Hamiltonian and rdm1 is
E = einsum('pq,qp', h1, rdm1)
'''
if link_index is None:
neleca, nelecb = _unpack_nelec(nelec)
link_indexa = cistring.gen_linkstr_index(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index(range(norb), nelecb)
link_index = (link_indexa, link_indexb)
rdm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', fcivec, fcivec, norb, nelec,
link_index)
rdm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', fcivec, fcivec, norb, nelec,
link_index)
return rdm1a, rdm1b
def make_rdm1s(civec_strs, norb, nelec, link_index=None):
'''Spin separated 1-particle density matrices.
The return values include two density matrices: (alpha,alpha), (beta,beta)
dm1[p,q] = <q^\dagger p>
The convention is based on McWeeney's book, Eq (5.4.20).
The contraction between 1-particle Hamiltonian and rdm1 is
E = einsum('pq,qp', h1, rdm1)
'''
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])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
else:
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
rdm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', ci_coeff, ci_coeff, norb,
nelec, (cd_indexa, cd_indexb))
rdm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', ci_coeff, ci_coeff, norb,
nelec, (cd_indexa, cd_indexb))
return rdm1a, rdm1b
def make_rdm1s(civec_strs, norb, nelec, link_index=None):
'''Spin separated 1-particle density matrices.
The return values include two density matrices: (alpha,alpha), (beta,beta)
dm1[p,q] = <q^\dagger p>
The convention is based on McWeeney's book, Eq (5.4.20).
The contraction between 1-particle Hamiltonian and rdm1 is
E = einsum('pq,qp', h1, rdm1)
'''
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])
cd_indexb = cre_des_linkstr(ci_strs[1], norb, nelec[1])
else:
cd_indexa, dd_indexa, cd_indexb, dd_indexb = link_index
rdm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', ci_coeff, ci_coeff,
norb, nelec, (cd_indexa,cd_indexb))
rdm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', ci_coeff, ci_coeff,
norb, nelec, (cd_indexa,cd_indexb))
return rdm1a, rdm1b
def trans_rdm1s(cibra, ciket, norb, nelec, link_index=None):
rdm1a = rdm.make_rdm1_spin1('FCItrans_rdm1a', cibra, ciket,
norb, nelec, link_index)
rdm1b = rdm.make_rdm1_spin1('FCItrans_rdm1b', cibra, ciket,
norb, nelec, link_index)
return rdm1a, rdm1b
def make_rdm2_baab(fcivec, norb, nelec):
assert(fcivec.flags.c_contiguous)
dm2 = _make_rdm2_baab(fcivec, norb, nelec)
dm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', fcivec, fcivec, norb, nelec)
dm1b, dm2 = rdm.reorder_rdm(dm1b, dm2, inplace=True)
return dm2
def make_rdm2_baab(fcivec, norb, nelec):
dm2 = _make_rdm2_baab(fcivec, norb, nelec)
dm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', fcivec, fcivec, norb, nelec)
dm1b, dm2 = rdm.reorder_rdm(dm1b, dm2, inplace=True)
return dm2
def make_rdm2_abba(fcivec, norb, nelec):
dm2 = _make_rdm2_abba(fcivec, norb, nelec)
dm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', fcivec, fcivec, norb, nelec)
dm1a, dm2 = rdm.reorder_rdm(dm1a, dm2, inplace=True)
return dm2
def make_rdm2_baab(fcivec, norb, nelec):
dm2 = _make_rdm2_baab(fcivec, norb, nelec)
dm1b = rdm.make_rdm1_spin1('FCImake_rdm1b', fcivec, fcivec, norb, nelec)
dm1b, dm2 = rdm.reorder_rdm(dm1b, dm2, inplace=True)
return dm2
def make_rdm2_abba(fcivec, norb, nelec):
dm2 = _make_rdm2_abba(fcivec, norb, nelec)
dm1a = rdm.make_rdm1_spin1('FCImake_rdm1a', fcivec, fcivec, norb, nelec)
dm1a, dm2 = rdm.reorder_rdm(dm1a, dm2, inplace=True)
return dm2
